Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_methanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-9689.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= 9691. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 14-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=methanol) ---------------------------------------------------------------------- 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=3,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 0.73265 -1.59503 2.61125 F -3.54874 -0.87115 1.76023 F -6.95274 -0.96861 -1.44811 O -0.78743 0.27038 -1.24896 N -2.15631 1.99879 0.76561 N 1.5563 -1.05877 0.24515 N -1.94713 2.72995 -0.34773 N -3.76309 3.484 0.75825 N 8.65368 0.85728 -1.71482 C -1.50151 -0.19876 -0.13466 C -0.87468 -1.56417 0.27178 C -1.35432 0.81948 1.02125 C -2.97805 -0.40366 -0.48704 C -0.77529 -2.50149 -0.9342 C 0.48544 -1.38326 0.8938 C -3.93429 -0.73548 0.46954 C -3.429 -0.27088 -1.80071 C 2.65037 -0.95139 1.07853 C -5.27372 -0.93003 0.18301 C -4.76478 -0.45917 -2.14161 C -3.25034 2.45248 1.40094 C 2.39105 -1.2019 2.39815 C -5.66484 -0.78506 -1.13973 C 3.95146 -0.57597 0.49443 C -2.93388 3.60937 -0.30507 C 5.1388 -0.66511 1.23067 C 4.00037 -0.11834 -0.8277 C 6.34963 -0.29562 0.66721 C 5.20809 0.25199 -1.39991 C 6.38747 0.16649 -0.65308 C 7.64302 0.54928 -1.24225 H -1.53824 -1.99764 1.02869 H -0.30316 1.11236 1.08594 H -1.67622 0.40007 1.97473 H -0.09701 -2.07162 -1.67173 H -1.75765 -2.64537 -1.39012 H -0.3878 -3.47358 -0.62175 H -0.99036 1.21677 -1.35135 H -2.69987 -0.02264 -2.56317 H -5.98309 -1.18223 0.96081 H -5.11455 -0.35718 -3.16164 H -3.62037 2.00421 2.31264 H 3.06778 -1.16843 3.23863 H -3.05162 4.36712 -1.06579 H 5.12232 -1.03994 2.24888 H 3.07669 -0.05853 -1.39201 H 7.26944 -0.36726 1.23683 H 5.24713 0.60909 -2.42303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.748 estimate D2E/DX2 ! ! R2 R(1,22) 1.7176 estimate D2E/DX2 ! ! R3 R(2,16) 1.3539 estimate D2E/DX2 ! ! R4 R(3,23) 1.337 estimate D2E/DX2 ! ! R5 R(4,10) 1.4042 estimate D2E/DX2 ! ! R6 R(4,38) 0.9733 estimate D2E/DX2 ! ! R7 R(5,7) 1.3483 estimate D2E/DX2 ! ! R8 R(5,12) 1.4489 estimate D2E/DX2 ! ! R9 R(5,21) 1.344 estimate D2E/DX2 ! ! R10 R(6,15) 1.2934 estimate D2E/DX2 ! ! R11 R(6,18) 1.3795 estimate D2E/DX2 ! ! R12 R(7,25) 1.3224 estimate D2E/DX2 ! ! R13 R(8,21) 1.3191 estimate D2E/DX2 ! ! R14 R(8,25) 1.3542 estimate D2E/DX2 ! ! R15 R(9,31) 1.1574 estimate D2E/DX2 ! ! R16 R(10,11) 1.5564 estimate D2E/DX2 ! ! R17 R(10,12) 1.5475 estimate D2E/DX2 ! ! R18 R(10,13) 1.5318 estimate D2E/DX2 ! ! R19 R(11,14) 1.5306 estimate D2E/DX2 ! ! R20 R(11,15) 1.5065 estimate D2E/DX2 ! ! R21 R(11,32) 1.096 estimate D2E/DX2 ! ! R22 R(12,33) 1.0931 estimate D2E/DX2 ! ! R23 R(12,34) 1.0902 estimate D2E/DX2 ! ! R24 R(13,16) 1.3927 estimate D2E/DX2 ! ! R25 R(13,17) 1.3952 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0925 estimate D2E/DX2 ! ! R28 R(14,37) 1.0921 estimate D2E/DX2 ! ! R29 R(16,19) 1.3835 estimate D2E/DX2 ! ! R30 R(17,20) 1.3914 estimate D2E/DX2 ! ! R31 R(17,39) 1.0838 estimate D2E/DX2 ! ! R32 R(18,22) 1.368 estimate D2E/DX2 ! ! R33 R(18,24) 1.4748 estimate D2E/DX2 ! ! R34 R(19,23) 1.3869 estimate D2E/DX2 ! ! R35 R(19,40) 1.0825 estimate D2E/DX2 ! ! R36 R(20,23) 1.3857 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0812 estimate D2E/DX2 ! ! R39 R(22,43) 1.0796 estimate D2E/DX2 ! ! R40 R(24,26) 1.3999 estimate D2E/DX2 ! ! R41 R(24,27) 1.3999 estimate D2E/DX2 ! ! R42 R(25,44) 1.0802 estimate D2E/DX2 ! ! R43 R(26,28) 1.3857 estimate D2E/DX2 ! ! R44 R(26,45) 1.0851 estimate D2E/DX2 ! ! R45 R(27,29) 1.3868 estimate D2E/DX2 ! ! R46 R(27,46) 1.0841 estimate D2E/DX2 ! ! R47 R(28,30) 1.3993 estimate D2E/DX2 ! ! R48 R(28,47) 1.0843 estimate D2E/DX2 ! ! R49 R(29,30) 1.3986 estimate D2E/DX2 ! ! R50 R(29,48) 1.0844 estimate D2E/DX2 ! ! R51 R(30,31) 1.4388 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2505 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.5968 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.08 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4853 estimate D2E/DX2 ! ! A5 A(12,5,21) 129.9346 estimate D2E/DX2 ! ! A6 A(15,6,18) 111.9132 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.6045 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5293 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.189 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.939 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6308 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1133 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.326 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.582 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.954 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.4743 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.4688 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8903 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.9532 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.9973 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.5566 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.9428 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6976 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.1784 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.8425 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.587 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.3927 estimate D2E/DX2 ! ! A28 A(10,13,17) 121.0258 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.5807 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.3853 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5521 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.0415 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.2088 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8881 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.7354 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.9572 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.2515 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.7899 estimate D2E/DX2 ! ! A39 A(2,16,13) 118.8919 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.3269 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7799 estimate D2E/DX2 ! ! A42 A(13,17,20) 121.877 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8225 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.298 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.718 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7008 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.5781 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.1189 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.2246 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6564 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5718 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.8707 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.5575 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.4919 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.4941 estimate D2E/DX2 ! ! A56 A(8,21,42) 127.0137 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1589 estimate D2E/DX2 ! ! A58 A(1,22,43) 121.047 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7913 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5078 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4208 estimate D2E/DX2 ! ! A62 A(19,23,20) 122.0714 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.5847 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2147 estimate D2E/DX2 ! ! A65 A(26,24,27) 119.2006 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.8752 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.6758 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4482 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.6835 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.1716 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.1388 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.4906 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6776 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8317 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.692 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.6664 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6402 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.8505 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.5717 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5777 estimate D2E/DX2 ! ! A81 A(28,30,29) 120.0805 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.8557 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.0634 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9276 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9734 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3911 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -179.2105 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.4216 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.0183 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.9445 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -44.8204 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 76.937 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.5954 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.9264 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.6765 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.0729 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.8601 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 112.2976 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -128.9531 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.1659 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.277 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.9177 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -172.9976 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 7.1972 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2407 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 179.3445 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.1 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.4973 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3103 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.3566 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.0022 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2036 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4225 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9173 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.173 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.6563 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -170.7939 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5378 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.7086 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.8413 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 68.7827 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -168.3881 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.8382 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 73.9786 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -45.2341 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -166.0152 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -168.738 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 72.0492 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -48.7319 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -47.8084 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -167.0212 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 72.1977 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -173.4594 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 6.882 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 68.7223 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -110.9362 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -52.674 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 127.6675 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.6739 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.6186 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.745 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.0662 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 179.6413 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.5148 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.811 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.8965 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.2299 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 106.7959 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -72.7608 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -129.7681 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 50.6753 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -9.8269 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 170.6164 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.5766 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.8497 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.7506 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.1769 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6934 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2692 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0158 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.4084 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7645 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.1024 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1846 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.6823 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.125 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9282 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.5352 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.518 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.3907 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9937 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7324 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.348 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -169.165 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 10.8906 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 11.5168 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -168.4276 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9126 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.0306 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.2211 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.8357 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9395 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1178 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0085 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.9341 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.3972 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.5051 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5473 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5505 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.4774 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.4308 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.4684 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.6234 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2546 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8373 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8523 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7303 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0994 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8389 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9943 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0674 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1215 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9122 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4655 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.3253 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1987 estimate D2E/DX2 ! ! D122 D(27,29,30,31) 179.989 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8624 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0721 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 0.732650 -1.595030 2.611248 2 9 0 -3.548735 -0.871154 1.760225 3 9 0 -6.952735 -0.968607 -1.448112 4 8 0 -0.787426 0.270378 -1.248961 5 7 0 -2.156310 1.998789 0.765610 6 7 0 1.556297 -1.058772 0.245148 7 7 0 -1.947132 2.729954 -0.347727 8 7 0 -3.763091 3.483995 0.758254 9 7 0 8.653678 0.857281 -1.714823 10 6 0 -1.501512 -0.198763 -0.134663 11 6 0 -0.874683 -1.564166 0.271783 12 6 0 -1.354322 0.819475 1.021252 13 6 0 -2.978047 -0.403661 -0.487044 14 6 0 -0.775294 -2.501490 -0.934199 15 6 0 0.485442 -1.383264 0.893798 16 6 0 -3.934287 -0.735483 0.469542 17 6 0 -3.429003 -0.270882 -1.800705 18 6 0 2.650373 -0.951388 1.078530 19 6 0 -5.273725 -0.930031 0.183009 20 6 0 -4.764783 -0.459168 -2.141609 21 6 0 -3.250339 2.452483 1.400941 22 6 0 2.391045 -1.201899 2.398147 23 6 0 -5.664837 -0.785055 -1.139725 24 6 0 3.951460 -0.575968 0.494427 25 6 0 -2.933884 3.609367 -0.305066 26 6 0 5.138804 -0.665112 1.230668 27 6 0 4.000367 -0.118342 -0.827703 28 6 0 6.349634 -0.295624 0.667213 29 6 0 5.208086 0.251986 -1.399905 30 6 0 6.387467 0.166487 -0.653081 31 6 0 7.643019 0.549277 -1.242252 32 1 0 -1.538240 -1.997642 1.028685 33 1 0 -0.303164 1.112363 1.085940 34 1 0 -1.676219 0.400066 1.974729 35 1 0 -0.097006 -2.071624 -1.671728 36 1 0 -1.757652 -2.645369 -1.390118 37 1 0 -0.387803 -3.473580 -0.621753 38 1 0 -0.990355 1.216773 -1.351346 39 1 0 -2.699870 -0.022639 -2.563169 40 1 0 -5.983092 -1.182229 0.960810 41 1 0 -5.114552 -0.357183 -3.161643 42 1 0 -3.620370 2.004208 2.312643 43 1 0 3.067780 -1.168425 3.238626 44 1 0 -3.051621 4.367117 -1.065790 45 1 0 5.122319 -1.039936 2.248881 46 1 0 3.076695 -0.058533 -1.392006 47 1 0 7.269439 -0.367257 1.236829 48 1 0 5.247133 0.609093 -2.423032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424759 0.000000 3 F 8.714124 4.678690 0.000000 4 O 4.548801 4.240651 6.291723 0.000000 5 N 4.966689 3.341359 6.059018 2.986594 0.000000 6 N 2.562108 5.328415 8.676341 3.080915 4.837666 7 N 5.885767 4.469516 6.320306 2.864726 1.348287 8 N 7.031484 4.474060 5.904875 4.817762 2.188067 9 N 9.352615 12.804778 15.715124 9.470793 11.149504 10 C 3.805400 2.869465 5.659827 1.404162 2.463430 11 C 2.838586 3.137878 6.344718 2.384497 3.818518 12 C 3.565582 2.867012 6.374733 2.403486 1.448903 13 C 4.978759 2.365259 4.128070 2.415298 2.831282 14 C 3.957999 4.196414 6.385500 2.789709 5.004904 15 C 1.748025 4.157828 7.809159 2.991010 4.293433 16 C 5.206345 1.353854 3.583681 3.723942 3.274920 17 C 6.207902 3.613154 3.609408 2.752329 3.654740 18 C 2.537944 6.236993 9.929950 4.327631 5.648510 19 C 6.512688 2.338091 2.341179 4.859876 4.316907 20 C 7.355379 4.107653 2.351085 4.141066 4.614933 21 C 5.806152 3.356291 5.790397 4.224867 1.344018 22 C 1.717626 5.983086 10.107144 5.056844 5.795517 23 C 7.460141 3.590962 1.336965 4.991494 4.867222 24 C 3.984991 7.611984 11.082829 5.119838 6.633835 25 C 7.002436 4.971774 6.198029 4.080082 2.084450 26 C 4.710089 8.706102 12.388434 6.491834 7.780189 27 C 4.968397 8.015799 11.003559 4.821983 6.702653 28 C 6.084261 9.975150 13.486309 7.411458 8.810511 29 C 6.287316 9.377088 12.222019 5.997440 7.872427 30 C 6.762821 10.277590 13.411991 7.200344 8.852465 31 C 8.197604 11.674239 14.675912 8.435060 10.107395 32 H 2.797060 2.417895 6.042366 3.300804 4.052491 33 H 3.275584 3.862995 7.414085 2.528875 2.079065 34 H 3.191898 2.273396 6.436671 3.346483 2.061158 35 H 4.388548 5.013368 6.947494 2.477980 5.172003 36 H 4.828638 4.034907 5.459284 3.076174 5.135591 37 H 3.903417 4.736869 7.075033 3.817108 5.916013 38 H 5.155301 4.537248 6.351002 0.973307 2.540178 39 H 6.405404 4.486902 4.497229 2.338898 3.932226 40 H 6.927881 2.581071 2.605522 5.829931 4.980084 41 H 8.309531 5.190446 2.586299 4.772442 5.452074 42 H 5.656188 2.928823 5.838284 4.869986 2.129979 43 H 2.455286 6.786185 11.064184 6.088613 6.590764 44 H 7.961690 5.972685 6.620786 4.684378 3.124834 45 H 4.439441 8.686452 12.628530 6.991202 8.025733 46 H 4.886861 7.381953 10.070792 3.880731 6.022642 47 H 6.791617 10.842543 14.485882 8.455697 9.729592 48 H 7.112151 9.851805 12.340032 6.157034 8.179833 6 7 8 9 10 6 N 0.000000 7 N 5.194224 0.000000 8 N 7.013979 2.255987 0.000000 9 N 7.608256 10.851407 12.930270 0.000000 10 C 3.199073 2.970077 4.413020 10.331506 0.000000 11 C 2.483102 4.469162 5.836393 10.029939 1.556418 12 C 3.549909 2.423934 3.601528 10.375336 1.547454 13 C 4.639564 3.301778 4.157034 11.764117 1.531767 14 C 2.984730 5.393066 6.900533 10.039733 2.543463 15 C 1.293357 4.937344 6.462091 8.862563 2.531553 16 C 5.504669 4.077495 4.232807 12.874984 2.563499 17 C 5.446054 3.648576 4.556203 12.135539 2.548748 18 C 1.379514 6.059995 7.804340 6.863948 4.390493 19 C 6.831518 4.974273 4.700696 14.169291 3.855549 20 C 6.783228 4.618189 4.996111 13.489636 3.839867 21 C 6.063705 2.198449 1.319082 12.407992 3.527829 22 C 2.313589 6.466767 7.906974 7.770284 4.751148 23 C 7.357824 5.177246 5.044180 14.423865 4.322865 24 C 2.456022 6.814083 8.721651 5.389419 5.502085 25 C 6.500460 1.322447 1.354235 11.993039 4.072172 26 C 3.736385 8.014256 9.832700 4.831970 6.795249 27 C 2.829999 6.611801 8.704216 4.836541 5.545939 28 C 4.872024 8.889350 10.796343 3.508832 7.892584 29 C 4.214244 7.644903 9.776786 3.512500 6.842713 30 C 5.064413 8.725259 10.771794 2.596190 7.914427 31 C 6.468877 9.875552 11.946294 1.157420 9.241686 32 H 3.327396 4.940837 5.922114 10.934012 2.142590 33 H 2.979657 2.715627 4.207507 9.387990 2.155217 34 H 3.945734 3.300844 3.917329 10.978552 2.199694 35 H 2.726480 5.313294 7.085894 9.227937 2.800502 36 H 4.021647 5.478739 6.797528 10.989531 2.761821 37 H 3.219059 6.402377 7.855243 10.084619 3.493141 38 H 3.769925 2.052411 4.156774 9.657573 1.935288 39 H 5.203381 3.612695 4.945581 11.419151 2.713802 40 H 7.574285 5.771171 5.171371 15.018444 4.717184 41 H 7.523209 5.242241 5.652140 13.897207 4.716117 42 H 6.360367 3.225523 2.150875 12.968738 3.915603 43 H 3.355222 7.294425 8.628908 7.735787 5.761749 44 H 7.238214 2.101384 2.147843 12.237411 4.910916 45 H 4.090454 8.422089 10.081589 5.637453 7.089710 46 H 2.447930 5.839950 7.997237 5.660889 4.749795 47 H 5.839659 9.851331 11.695208 3.482508 8.879131 48 H 4.850075 7.782184 9.978466 3.488224 7.171713 11 12 13 14 15 11 C 0.000000 12 C 2.544308 0.000000 13 C 2.519272 2.531304 0.000000 14 C 1.530636 3.897162 3.074566 0.000000 15 C 1.506509 2.872810 3.855140 2.486254 0.000000 16 C 3.176004 3.062433 1.392680 3.881817 4.487050 17 C 3.534451 3.668327 1.395241 3.573320 4.880637 18 C 3.667746 4.379134 5.867720 4.264867 2.215303 19 C 4.445400 4.373230 2.448709 4.894233 5.820537 20 C 4.709391 4.823885 2.435794 4.641653 6.134534 21 C 4.801272 2.530960 3.434558 6.010040 5.378309 22 C 3.913776 4.473205 6.147248 4.776941 2.434601 23 C 5.054201 5.081818 2.791110 5.186137 6.505306 24 C 4.931304 5.511454 7.000789 5.300076 3.581132 25 C 5.598081 3.469529 4.017395 6.511366 6.168908 26 C 6.155468 6.663973 8.300733 6.560144 4.720487 27 C 5.202441 5.742023 6.992547 5.338321 4.113185 28 C 7.345497 7.792286 9.399448 7.628562 5.968505 29 C 6.564528 7.017781 8.262927 6.602980 5.498953 30 C 7.522590 7.947646 9.384321 7.648678 6.295114 31 C 8.905627 9.281627 10.690438 8.959357 7.715461 32 H 1.095952 2.823124 2.628926 2.165378 2.119185 33 H 2.855397 1.093115 3.453637 4.166990 2.624304 34 H 2.720421 1.090248 2.898458 4.206252 3.003574 35 H 2.153957 4.146256 3.533550 1.090325 2.719377 36 H 2.170380 4.240581 2.707427 1.092516 3.441025 37 H 2.163636 4.697227 4.018944 1.092122 2.725596 38 H 3.222041 2.433010 2.706242 3.747765 3.738829 39 H 3.707366 3.920170 2.129050 3.535850 4.893683 40 H 5.168798 5.043410 3.425309 5.696724 6.472004 41 H 5.587639 5.746344 3.423491 5.328107 6.989948 42 H 4.943400 2.864656 3.748154 6.240012 5.508700 43 H 4.949928 5.331368 7.142654 5.827414 3.494688 44 H 6.458195 4.452228 4.806317 7.237178 7.029771 45 H 6.336227 6.849187 8.573568 6.859299 4.843011 46 H 4.544063 5.121389 6.131718 4.584261 3.700595 47 H 8.287981 8.707701 10.391537 8.601514 6.868228 48 H 7.032902 7.448930 8.510423 6.939883 6.135515 16 17 18 19 20 16 C 0.000000 17 C 2.371748 0.000000 18 C 6.616285 6.761057 0.000000 19 C 1.383490 2.787938 7.974569 0.000000 20 C 2.753940 1.391393 8.099143 2.425816 0.000000 21 C 3.390931 4.207039 6.819728 4.125391 4.829173 22 C 6.629245 7.236720 1.367990 7.983073 8.506874 23 C 2.363684 2.387514 8.607615 1.386943 1.385666 24 C 7.887399 7.735111 1.474769 9.237228 9.106878 25 C 4.525323 4.187889 7.341577 5.130225 4.824734 26 C 9.105232 9.096810 2.509460 10.468454 10.464019 27 C 8.063649 7.494367 2.479954 9.364249 8.869632 28 C 10.295221 10.085285 3.779384 11.650725 11.465012 29 C 9.383651 8.662179 3.759341 10.666356 10.025666 30 C 10.421729 9.892998 4.267785 11.742436 11.268533 31 C 11.773481 11.116393 5.706535 13.079067 12.481160 32 H 2.765272 3.816036 4.317593 3.976029 4.777891 33 H 4.120623 4.474031 3.603124 5.449141 5.726502 34 H 2.941756 4.216198 4.620498 4.233375 5.217447 35 H 4.592933 3.789658 4.045607 5.616200 4.960740 36 H 3.441473 2.932607 5.328647 4.216620 3.793027 37 H 4.611469 4.571225 4.299178 5.566823 5.527621 38 H 3.974125 2.891720 4.884682 5.030931 4.204712 39 H 3.351010 1.083795 6.538321 3.871638 2.152240 40 H 2.153724 3.870386 8.637353 1.082488 3.410586 41 H 3.836879 2.168104 8.867142 3.397085 1.083148 42 H 3.316847 4.704497 7.041364 3.984806 5.217113 43 H 7.542162 8.270951 2.210735 8.886750 9.528852 44 H 5.401192 4.711003 8.086862 5.878522 5.233100 45 H 9.234763 9.492929 2.736435 10.599889 10.833673 46 H 7.285430 6.521981 2.661295 8.542230 7.887407 47 H 11.236004 11.121716 4.658545 12.599929 12.499792 48 H 9.719740 8.742825 4.630248 10.947548 10.072678 21 22 23 24 25 21 C 0.000000 22 C 6.795156 0.000000 23 C 4.771419 8.808379 0.000000 24 C 7.865061 2.539849 9.756400 0.000000 25 C 2.085422 7.668801 5.240773 8.097171 0.000000 26 C 8.951319 3.033369 11.061275 1.399923 9.262718 27 C 8.009290 3.764322 9.693195 1.399943 7.890044 28 C 10.012489 4.414509 12.159444 2.420679 10.118201 29 C 9.177793 4.947191 10.925365 2.419320 8.874816 30 C 10.115932 5.210937 12.099599 2.793232 9.942943 31 C 11.369869 6.625885 13.374976 4.232002 11.050491 32 H 4.782622 4.236498 4.816759 5.695910 5.930031 33 H 3.252843 3.786352 6.107480 4.615428 3.884664 34 H 2.649434 4.391835 5.197443 5.900399 4.132650 35 H 6.312872 4.848784 5.739253 4.829005 6.495329 36 H 6.000518 5.800538 4.334693 6.358293 6.456205 37 H 6.885029 4.690664 5.945044 5.335843 7.533323 38 H 3.769561 5.598441 5.089487 5.571565 3.255229 39 H 4.705679 7.205743 3.376167 7.341339 4.283137 40 H 4.568674 8.496617 2.161315 9.963954 5.818892 41 H 5.673331 9.378635 2.138701 9.777898 5.352463 42 H 1.081237 6.813482 4.886581 8.203403 3.146458 43 H 7.510439 1.079581 9.776274 2.943217 8.450149 44 H 3.128909 8.522641 5.777477 8.712721 1.080161 45 H 9.111388 2.740141 11.309746 2.159696 9.645780 46 H 7.357793 4.017793 8.775298 2.142798 7.124745 47 H 10.892364 5.083701 13.157434 3.406421 11.058878 48 H 9.498836 5.889032 11.075270 3.405100 8.967523 26 27 28 29 30 26 C 0.000000 27 C 2.414930 0.000000 28 C 1.385681 2.790208 0.000000 29 C 2.786715 1.386774 2.424043 0.000000 30 C 2.408158 2.410367 1.399341 1.398569 0.000000 31 C 3.723059 3.726457 2.456168 2.458075 1.438771 32 H 6.811707 6.136295 8.077505 7.514771 8.386216 33 H 5.726725 4.867961 6.813038 6.106845 6.977350 34 H 6.937778 6.351850 8.161366 7.668360 8.484278 35 H 6.149462 4.616942 7.084066 5.798021 6.935068 36 H 7.638785 6.313237 8.688038 7.544287 8.648279 37 H 6.470111 5.527755 7.560020 6.767521 7.691252 38 H 6.911937 5.192691 7.761273 6.273264 7.484847 39 H 8.732169 6.922007 9.612669 7.997773 9.287836 40 H 11.137181 10.198043 12.368039 11.527030 12.548084 41 H 11.158787 9.412017 12.086831 10.489598 11.784038 42 H 9.220579 8.511323 10.363284 9.736269 10.598563 43 H 2.928201 4.302026 4.259638 5.302306 5.286558 44 H 9.883325 8.361014 10.636167 9.234105 10.339826 45 H 1.085137 3.401982 2.135878 3.871700 3.387837 46 H 3.390966 1.084059 3.874110 2.153906 3.399685 47 H 2.151363 3.874414 1.084267 3.403675 2.152793 48 H 3.871028 2.151432 3.403474 1.084361 2.151508 31 32 33 34 35 31 C 0.000000 32 H 9.794869 0.000000 33 H 8.299359 3.346763 0.000000 34 H 9.859991 2.581287 1.783982 0.000000 35 H 8.183004 3.061839 4.217227 4.679724 0.000000 36 H 9.929765 2.513623 4.729371 4.539108 1.779391 37 H 9.003472 2.495164 4.894308 4.838064 1.775526 38 H 8.659827 4.036978 2.534462 3.492878 3.422612 39 H 10.442570 4.260450 4.510923 4.671088 3.430438 40 H 13.911236 4.519537 6.127185 4.699026 6.509016 41 H 12.932956 5.748040 6.584146 6.227189 5.507715 42 H 11.900338 4.690268 3.647471 2.543065 6.700874 43 H 6.630353 5.175602 4.604271 5.153943 5.911279 44 H 11.357040 6.869302 4.772566 5.184012 7.110154 45 H 4.589939 6.838796 5.951528 6.954774 6.608851 46 H 4.609032 5.560352 4.351398 5.842552 3.768708 47 H 2.669352 8.959726 7.717277 9.008778 8.101178 48 H 2.671720 8.046782 6.585739 8.204681 6.025821 36 37 38 39 40 36 H 0.000000 37 H 1.775614 0.000000 38 H 3.937815 4.784850 0.000000 39 H 3.023663 4.585166 2.434563 0.000000 40 H 5.051929 6.249964 6.002391 4.954051 0.000000 41 H 4.432028 6.205250 4.771112 2.510135 4.292980 42 H 6.228862 7.004736 4.578411 5.359941 4.190858 43 H 6.847732 5.670742 6.574608 8.260717 9.333109 44 H 7.138242 8.292745 3.775583 4.651433 6.595140 45 H 7.946932 6.672676 7.444404 9.239987 11.180766 46 H 5.482940 4.925300 4.262506 5.894202 9.427522 47 H 9.673625 8.469765 8.799545 10.674543 13.280435 48 H 7.792653 7.187860 6.357990 7.973304 11.864956 41 42 43 44 45 41 H 0.000000 42 H 6.146263 0.000000 43 H 10.419794 7.460187 0.000000 44 H 5.564827 4.161805 9.306841 0.000000 45 H 11.598856 9.257726 2.284127 10.345848 0.000000 46 H 8.385543 7.926538 4.761795 7.566310 4.289964 47 H 13.141914 11.196837 4.722605 11.586226 2.467158 48 H 10.432821 10.149166 6.321671 9.210547 4.955971 46 47 48 46 H 0.000000 47 H 4.958345 0.000000 48 H 2.493901 4.293898 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2883680 0.0622828 0.0601676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0188922506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3354 1627. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3679 241. Error on total polarization charges = 0.01057 SCF Done: E(RM062X) = -1794.88211862 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96724 -25.28514 -25.27465 -19.64748 -14.86403 Alpha occ. eigenvalues -- -14.80411 -14.77404 -14.77245 -14.76447 -10.65408 Alpha occ. eigenvalues -- -10.64998 -10.63666 -10.62760 -10.62714 -10.60799 Alpha occ. eigenvalues -- -10.60667 -10.60141 -10.60001 -10.59954 -10.59095 Alpha occ. eigenvalues -- -10.58457 -10.57938 -10.57850 -10.57765 -10.57346 Alpha occ. eigenvalues -- -10.57156 -10.57052 -10.56963 -10.56637 -10.56377 Alpha occ. eigenvalues -- -10.54044 -8.31339 -6.23308 -6.23087 -6.22904 Alpha occ. eigenvalues -- -1.38101 -1.37618 -1.21526 -1.16414 -1.08922 Alpha occ. eigenvalues -- -1.02591 -1.02529 -0.98727 -0.98539 -0.95984 Alpha occ. eigenvalues -- -0.92909 -0.90433 -0.89856 -0.87117 -0.86461 Alpha occ. eigenvalues -- -0.86363 -0.84254 -0.82216 -0.76514 -0.74367 Alpha occ. eigenvalues -- -0.72957 -0.72619 -0.72397 -0.71337 -0.69218 Alpha occ. eigenvalues -- -0.68546 -0.66951 -0.65431 -0.63870 -0.62915 Alpha occ. eigenvalues -- -0.62304 -0.61635 -0.60573 -0.59513 -0.57980 Alpha occ. eigenvalues -- -0.57539 -0.57165 -0.56657 -0.55541 -0.54637 Alpha occ. eigenvalues -- -0.54010 -0.53667 -0.52750 -0.52226 -0.51274 Alpha occ. eigenvalues -- -0.50987 -0.50709 -0.50333 -0.50088 -0.49293 Alpha occ. eigenvalues -- -0.48376 -0.47547 -0.47152 -0.46811 -0.46023 Alpha occ. eigenvalues -- -0.44861 -0.44844 -0.43888 -0.43380 -0.43091 Alpha occ. eigenvalues -- -0.42897 -0.42749 -0.42184 -0.41991 -0.41224 Alpha occ. eigenvalues -- -0.40231 -0.39674 -0.37335 -0.36605 -0.35766 Alpha occ. eigenvalues -- -0.35366 -0.34191 -0.34071 -0.33233 -0.32566 Alpha occ. eigenvalues -- -0.31859 -0.30426 -0.27913 Alpha virt. eigenvalues -- -0.03313 0.00479 0.01605 0.01945 0.02872 Alpha virt. eigenvalues -- 0.03953 0.04957 0.07785 0.07991 0.08824 Alpha virt. eigenvalues -- 0.12283 0.12791 0.13582 0.14470 0.15085 Alpha virt. eigenvalues -- 0.15896 0.16290 0.17123 0.17749 0.18475 Alpha virt. eigenvalues -- 0.18780 0.19157 0.19278 0.19788 0.20506 Alpha virt. eigenvalues -- 0.21143 0.21214 0.21470 0.22430 0.22928 Alpha virt. eigenvalues -- 0.23042 0.23547 0.24485 0.24701 0.25158 Alpha virt. eigenvalues -- 0.25625 0.26097 0.26418 0.27374 0.28914 Alpha virt. eigenvalues -- 0.29389 0.29554 0.29963 0.31058 0.31476 Alpha virt. eigenvalues -- 0.32895 0.33548 0.33948 0.34603 0.36267 Alpha virt. eigenvalues -- 0.36817 0.37189 0.38398 0.39451 0.40962 Alpha virt. eigenvalues -- 0.41743 0.42099 0.42951 0.44270 0.44701 Alpha virt. eigenvalues -- 0.47679 0.47892 0.48660 0.49741 0.52548 Alpha virt. eigenvalues -- 0.52903 0.54129 0.54173 0.55004 0.55876 Alpha virt. eigenvalues -- 0.56083 0.56303 0.56855 0.57264 0.58006 Alpha virt. eigenvalues -- 0.58390 0.59056 0.59238 0.59415 0.60389 Alpha virt. eigenvalues -- 0.60573 0.61500 0.61967 0.62511 0.62603 Alpha virt. eigenvalues -- 0.62936 0.63193 0.63704 0.63915 0.64454 Alpha virt. eigenvalues -- 0.65552 0.65684 0.66374 0.66585 0.67556 Alpha virt. eigenvalues -- 0.67916 0.69371 0.69809 0.69817 0.70293 Alpha virt. eigenvalues -- 0.70593 0.70930 0.71244 0.71592 0.72568 Alpha virt. eigenvalues -- 0.73247 0.74695 0.75303 0.76318 0.77118 Alpha virt. eigenvalues -- 0.77317 0.78135 0.78932 0.79762 0.80591 Alpha virt. eigenvalues -- 0.81092 0.82005 0.82744 0.83078 0.83371 Alpha virt. eigenvalues -- 0.83562 0.84099 0.84372 0.85123 0.85583 Alpha virt. eigenvalues -- 0.86438 0.87052 0.87534 0.87979 0.88300 Alpha virt. eigenvalues -- 0.88796 0.89088 0.89209 0.90248 0.90819 Alpha virt. eigenvalues -- 0.91358 0.91439 0.92362 0.92599 0.92863 Alpha virt. eigenvalues -- 0.93568 0.93920 0.94975 0.95174 0.95531 Alpha virt. eigenvalues -- 0.96651 0.97885 0.98056 0.99334 0.99894 Alpha virt. eigenvalues -- 1.00118 1.00948 1.02120 1.02699 1.03463 Alpha virt. eigenvalues -- 1.03927 1.04351 1.05039 1.06015 1.06754 Alpha virt. eigenvalues -- 1.08057 1.08699 1.09236 1.11090 1.12739 Alpha virt. eigenvalues -- 1.14303 1.15374 1.16458 1.17281 1.18507 Alpha virt. eigenvalues -- 1.19118 1.19850 1.20797 1.21167 1.21836 Alpha virt. eigenvalues -- 1.23059 1.24121 1.25522 1.27100 1.27376 Alpha virt. eigenvalues -- 1.27943 1.28751 1.29079 1.30101 1.31494 Alpha virt. eigenvalues -- 1.31986 1.32780 1.34419 1.35518 1.36632 Alpha virt. eigenvalues -- 1.36996 1.37837 1.39105 1.39795 1.41154 Alpha virt. eigenvalues -- 1.41693 1.42072 1.42311 1.43099 1.43405 Alpha virt. eigenvalues -- 1.43705 1.43792 1.44355 1.45054 1.45846 Alpha virt. eigenvalues -- 1.47940 1.48323 1.48794 1.49273 1.49389 Alpha virt. eigenvalues -- 1.50275 1.51676 1.52631 1.54067 1.54540 Alpha virt. eigenvalues -- 1.55762 1.56472 1.57246 1.57843 1.58531 Alpha virt. eigenvalues -- 1.60992 1.63433 1.65840 1.65952 1.67194 Alpha virt. eigenvalues -- 1.68222 1.70385 1.71442 1.72373 1.74204 Alpha virt. eigenvalues -- 1.76287 1.77004 1.78782 1.79091 1.79786 Alpha virt. eigenvalues -- 1.80836 1.80922 1.81893 1.82559 1.83832 Alpha virt. eigenvalues -- 1.84401 1.84892 1.85582 1.85912 1.86247 Alpha virt. eigenvalues -- 1.87448 1.87624 1.89111 1.89860 1.90506 Alpha virt. eigenvalues -- 1.91106 1.91617 1.92981 1.94591 1.95948 Alpha virt. eigenvalues -- 1.96185 1.97007 1.97074 1.97460 1.97673 Alpha virt. eigenvalues -- 1.98100 1.98442 1.99933 2.00314 2.00972 Alpha virt. eigenvalues -- 2.01247 2.01456 2.02816 2.03250 2.04254 Alpha virt. eigenvalues -- 2.05051 2.05509 2.05716 2.08000 2.09059 Alpha virt. eigenvalues -- 2.09468 2.09869 2.10444 2.10879 2.11723 Alpha virt. eigenvalues -- 2.13064 2.13636 2.14224 2.14496 2.15713 Alpha virt. eigenvalues -- 2.16496 2.16818 2.18952 2.19617 2.20174 Alpha virt. eigenvalues -- 2.22005 2.22413 2.24718 2.25213 2.26254 Alpha virt. eigenvalues -- 2.27207 2.28070 2.28320 2.29062 2.29590 Alpha virt. eigenvalues -- 2.30563 2.30722 2.31288 2.32201 2.32316 Alpha virt. eigenvalues -- 2.33257 2.34520 2.34624 2.36257 2.36530 Alpha virt. eigenvalues -- 2.38316 2.38674 2.38807 2.40425 2.40932 Alpha virt. eigenvalues -- 2.42029 2.42389 2.42942 2.43772 2.44377 Alpha virt. eigenvalues -- 2.44953 2.46689 2.47610 2.48223 2.49187 Alpha virt. eigenvalues -- 2.50251 2.51135 2.51840 2.52117 2.53305 Alpha virt. eigenvalues -- 2.53723 2.55187 2.55912 2.56009 2.57610 Alpha virt. eigenvalues -- 2.58845 2.59505 2.60048 2.60432 2.60658 Alpha virt. eigenvalues -- 2.61058 2.61512 2.62329 2.63666 2.64377 Alpha virt. eigenvalues -- 2.64852 2.66475 2.66832 2.67705 2.68091 Alpha virt. eigenvalues -- 2.68646 2.70369 2.70960 2.71045 2.71589 Alpha virt. eigenvalues -- 2.73986 2.74844 2.76465 2.77125 2.78237 Alpha virt. eigenvalues -- 2.78488 2.79758 2.81124 2.81838 2.84285 Alpha virt. eigenvalues -- 2.84821 2.85742 2.86035 2.87909 2.89725 Alpha virt. eigenvalues -- 2.90550 2.92279 2.92638 2.94320 2.96416 Alpha virt. eigenvalues -- 2.98533 2.99131 3.02786 3.05681 3.05895 Alpha virt. eigenvalues -- 3.06401 3.08479 3.10842 3.11738 3.13415 Alpha virt. eigenvalues -- 3.16282 3.18214 3.19779 3.20221 3.20302 Alpha virt. eigenvalues -- 3.22389 3.24151 3.26247 3.29668 3.30669 Alpha virt. eigenvalues -- 3.35317 3.35834 3.37527 3.39329 3.45302 Alpha virt. eigenvalues -- 3.45631 3.46379 3.47234 3.49879 3.51127 Alpha virt. eigenvalues -- 3.51832 3.55699 3.57605 3.77673 3.81972 Alpha virt. eigenvalues -- 3.82841 4.01129 4.04249 4.06771 4.09982 Alpha virt. eigenvalues -- 4.10283 4.11795 4.15219 4.16741 4.17203 Alpha virt. eigenvalues -- 4.18704 4.20072 4.25036 4.29546 4.33676 Alpha virt. eigenvalues -- 4.37858 4.38384 4.43145 4.43705 4.45195 Alpha virt. eigenvalues -- 4.45900 4.50291 4.53685 4.61953 4.64877 Alpha virt. eigenvalues -- 4.65430 4.77658 4.87976 4.91636 5.33606 Alpha virt. eigenvalues -- 5.75996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.320875 -0.000084 -0.000000 0.000073 0.000109 -0.089553 2 F -0.000084 9.118231 -0.000001 0.000016 -0.001607 -0.000001 3 F -0.000000 -0.000001 9.094722 0.000000 -0.000000 -0.000000 4 O 0.000073 0.000016 0.000000 8.252456 -0.004320 0.002847 5 N 0.000109 -0.001607 -0.000000 -0.004320 6.797142 0.000012 6 N -0.089553 -0.000001 -0.000000 0.002847 0.000012 6.899381 7 N -0.000002 -0.000007 -0.000000 -0.013022 0.260607 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083961 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003856 0.001168 0.000000 0.226097 -0.044214 -0.003436 11 C -0.061556 -0.005254 -0.000000 -0.066675 0.003846 -0.065433 12 C 0.003609 -0.001111 -0.000000 -0.049190 0.232280 -0.003480 13 C -0.000245 -0.061119 0.000033 -0.061429 -0.015584 0.000019 14 C 0.003372 0.000086 -0.000000 -0.003724 -0.000094 -0.006495 15 C 0.318158 -0.000028 0.000000 -0.002840 0.000467 0.457053 16 C -0.000060 0.269248 0.003203 0.003063 0.000568 -0.000001 17 C 0.000004 0.002865 0.003130 -0.007417 0.000280 0.000003 18 C -0.083390 -0.000000 -0.000000 0.000316 -0.000005 0.437176 19 C -0.000001 -0.039682 -0.039410 -0.000048 0.000039 0.000000 20 C -0.000000 -0.000013 -0.042468 0.000899 0.000017 0.000000 21 C -0.000003 0.000797 0.000000 -0.000177 0.385136 -0.000000 22 C 0.323090 0.000000 0.000000 -0.000013 -0.000001 -0.118255 23 C -0.000000 0.002402 0.286319 -0.000016 0.000019 0.000000 24 C 0.003872 0.000000 -0.000000 0.000022 -0.000000 -0.070884 25 C 0.000000 -0.000002 0.000000 0.000165 -0.119598 -0.000000 26 C 0.000228 0.000000 0.000000 0.000000 0.000000 0.004818 27 C 0.000104 -0.000000 0.000000 -0.000100 0.000000 -0.009137 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000118 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000754 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001084 0.010218 0.000000 0.003147 0.000009 0.003782 33 H -0.002185 0.000200 0.000000 -0.000480 -0.037150 0.001634 34 H 0.001994 0.008635 0.000000 0.003524 -0.032505 0.000210 35 H 0.000221 -0.000001 -0.000000 0.006813 -0.000002 0.007622 36 H -0.000158 0.000005 0.000000 -0.000443 -0.000001 0.000284 37 H 0.000805 0.000000 0.000000 0.000224 0.000001 -0.000324 38 H 0.000006 0.000002 0.000000 0.293291 -0.006323 -0.000006 39 H -0.000000 -0.000019 -0.000021 0.016740 0.000033 -0.000000 40 H 0.000000 -0.000779 -0.001735 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001115 0.000003 -0.000001 0.000000 42 H -0.000000 0.001743 -0.000000 -0.000000 -0.042329 -0.000000 43 H -0.028674 0.000000 -0.000000 -0.000000 0.000000 0.003873 44 H 0.000000 -0.000000 0.000000 0.000003 0.004934 0.000000 45 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000102 -0.000000 -0.000000 0.000430 -0.000000 0.014691 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003856 -0.061556 0.003609 2 F -0.000007 0.000027 0.000000 0.001168 -0.005254 -0.001111 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013022 -0.000009 -0.000000 0.226097 -0.066675 -0.049190 5 N 0.260607 -0.083961 0.000000 -0.044214 0.003846 0.232280 6 N 0.000002 0.000000 -0.000000 -0.003436 -0.065433 -0.003480 7 N 6.846150 -0.068695 -0.000000 -0.000373 0.000074 -0.058682 8 N -0.068695 6.766435 0.000000 -0.000120 0.000000 0.005373 9 N -0.000000 0.000000 6.717833 -0.000000 0.000000 0.000000 10 C -0.000373 -0.000120 -0.000000 4.936450 0.355595 0.340853 11 C 0.000074 0.000000 0.000000 0.355595 5.122789 -0.054561 12 C -0.058682 0.005373 0.000000 0.340853 -0.054561 5.028708 13 C -0.000993 -0.000787 -0.000000 0.284952 -0.070760 -0.071495 14 C -0.000001 -0.000000 -0.000000 -0.045679 0.357968 0.005438 15 C -0.000019 0.000000 0.000000 -0.044525 0.319917 -0.008486 16 C 0.000079 -0.000328 0.000000 -0.047800 0.001032 -0.005313 17 C 0.000777 -0.000120 -0.000000 -0.042215 -0.004181 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-0.000000 -0.000000 0.000000 0.000172 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000029 -0.000000 0.000002 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000091 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462761 -0.000000 0.001510 -0.000008 -0.000000 0.000000 44 H -0.000000 0.495249 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001510 -0.000000 0.533917 -0.000125 -0.003935 0.000015 46 H -0.000008 -0.000000 -0.000125 0.522289 0.000014 -0.003983 47 H -0.000000 0.000000 -0.003935 0.000014 0.515350 -0.000127 48 H 0.000000 0.000000 0.000015 -0.003983 -0.000127 0.517584 Mulliken charges: 1 1 S 0.294217 2 F -0.305934 3 F -0.302659 4 O -0.600222 5 N -0.297802 6 N -0.467041 7 N -0.328882 8 N -0.519788 9 N -0.519545 10 C 0.233529 11 C -0.126390 12 C -0.089256 13 C 0.001312 14 C -0.347617 15 C 0.039481 16 C 0.315711 17 C -0.149541 18 C 0.237749 19 C -0.222296 20 C -0.179391 21 C 0.272546 22 C -0.380516 23 C 0.349445 24 C 0.062925 25 C 0.212385 26 C -0.154140 27 C -0.146350 28 C -0.113736 29 C -0.108712 30 C 0.040942 31 C 0.260736 32 H 0.147335 33 H 0.185849 34 H 0.174282 35 H 0.151802 36 H 0.132340 37 H 0.137828 38 H 0.360408 39 H 0.162267 40 H 0.179765 41 H 0.165180 42 H 0.199979 43 H 0.202406 44 H 0.174686 45 H 0.156855 46 H 0.164621 47 H 0.172354 48 H 0.170885 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294217 2 F -0.305934 3 F -0.302659 4 O -0.239815 5 N -0.297802 6 N -0.467041 7 N -0.328882 8 N -0.519788 9 N -0.519545 10 C 0.233529 11 C 0.020945 12 C 0.270874 13 C 0.001312 14 C 0.074354 15 C 0.039481 16 C 0.315711 17 C 0.012727 18 C 0.237749 19 C -0.042531 20 C -0.014211 21 C 0.472525 22 C -0.178110 23 C 0.349445 24 C 0.062925 25 C 0.387071 26 C 0.002714 27 C 0.018272 28 C 0.058618 29 C 0.062173 30 C 0.040942 31 C 0.260736 Electronic spatial extent (au): = 17288.8599 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7339 Y= -3.2103 Z= 5.2258 Tot= 7.7476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.6490 YY= -190.6927 ZZ= -166.0813 XY= -2.7251 XZ= 26.9227 YZ= -6.5819 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8413 YY= 12.1150 ZZ= 36.7263 XY= -2.7251 XZ= 26.9227 YZ= -6.5819 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -579.3930 YYY= 15.8473 ZZZ= -38.1638 XYY= 12.1535 XXY= -137.3250 XXZ= 224.1945 XZZ= -28.9175 YZZ= 12.8796 YYZ= -36.9390 XYZ= 22.6533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25590.3941 YYYY= -2712.2400 ZZZZ= -1975.5468 XXXY= -437.4357 XXXZ= 1719.9874 YYYX= 450.2306 YYYZ= 31.8315 ZZZX= 86.8717 ZZZY= 121.5211 XXYY= -3843.5527 XXZZ= -3425.6190 YYZZ= -791.3059 XXYZ= 41.1877 YYXZ= 70.9541 ZZXY= 8.3013 N-N= 3.111018892251D+03 E-N=-1.042216204460D+04 KE= 1.782478573099D+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 0.001055000 0.000493909 -0.001398515 2 9 -0.000320792 0.000061805 -0.001656247 3 9 -0.002426215 -0.000259006 -0.000664759 4 8 0.001229599 0.001285773 -0.001585695 5 7 -0.002182658 0.000969002 0.000792095 6 7 0.001092417 0.000402681 -0.001905699 7 7 -0.001043523 0.001256066 0.000447339 8 7 -0.000488525 0.001285937 -0.001203529 9 7 0.001264920 0.000386647 -0.000621368 10 6 -0.001201592 -0.000805844 0.001872690 11 6 -0.000485218 -0.000056963 0.000533091 12 6 0.000467328 -0.001376254 0.000844854 13 6 0.000279249 0.000153761 -0.000498261 14 6 -0.000221812 -0.000012504 0.000431474 15 6 -0.001876748 -0.000714634 0.002570895 16 6 0.000381527 -0.000358541 0.002007757 17 6 0.000635498 0.000026730 0.000188371 18 6 0.000201053 -0.000033484 0.000567759 19 6 -0.000847575 -0.000013347 0.000001225 20 6 -0.001046743 0.000086592 -0.000863450 21 6 0.002188459 -0.004366554 0.002649362 22 6 -0.000118898 -0.000182155 0.000084566 23 6 0.003573928 0.000304882 0.001083783 24 6 -0.000660530 -0.000004648 0.000177018 25 6 0.001079994 0.001549290 -0.002941416 26 6 0.000437577 -0.000525528 0.001275215 27 6 0.000351860 0.000074684 -0.000208971 28 6 0.001360229 -0.000070031 0.000699110 29 6 -0.000123119 0.000673860 -0.002178033 30 6 -0.000538580 -0.000161959 0.000289652 31 6 -0.002033556 -0.000554641 0.000799206 32 1 0.000421293 -0.000036365 -0.000455287 33 1 -0.000332603 0.000344287 0.000401517 34 1 0.000223527 0.000308412 -0.000186563 35 1 -0.000180446 -0.000459940 -0.000393060 36 1 0.000148129 -0.000062805 -0.000081785 37 1 -0.000150766 0.000075019 0.000022880 38 1 -0.000530821 -0.000189052 -0.000544698 39 1 -0.000580694 0.000145485 -0.000382917 40 1 0.000073077 -0.000072824 0.000299253 41 1 0.000326258 0.000051119 -0.000267656 42 1 0.000273878 -0.000049460 0.000158375 43 1 -0.000016332 -0.000167347 0.000431948 44 1 0.000076499 0.000147957 -0.000326844 45 1 0.000265540 0.000284254 -0.000260292 46 1 0.000830573 0.000396426 -0.000444807 47 1 -0.000370033 -0.000203663 0.000493548 48 1 -0.000459633 -0.000027028 -0.000053134 ------------------------------------------------------------------- Cartesian Forces: Max 0.004366554 RMS 0.000999595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003817450 RMS 0.000632911 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 0.00346 0.00361 0.00680 Eigenvalues --- 0.01045 0.01100 0.01244 0.01406 0.01576 Eigenvalues --- 0.01576 0.01637 0.01689 0.01710 0.01787 Eigenvalues --- 0.01999 0.02094 0.02103 0.02149 0.02155 Eigenvalues --- 0.02172 0.02182 0.02184 0.02185 0.02201 Eigenvalues --- 0.02209 0.02215 0.02235 0.02238 0.02244 Eigenvalues --- 0.02270 0.02275 0.02287 0.02293 0.02382 Eigenvalues --- 0.02484 0.02536 0.02569 0.03942 0.04446 Eigenvalues --- 0.04745 0.04976 0.05441 0.05650 0.05758 Eigenvalues --- 0.05768 0.06259 0.06940 0.09200 0.12613 Eigenvalues --- 0.15998 0.15999 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 0.16519 Eigenvalues --- 0.16695 0.17010 0.18022 0.22000 0.22007 Eigenvalues --- 0.22378 0.22971 0.23130 0.23506 0.23683 Eigenvalues --- 0.23936 0.24000 0.24618 0.24751 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27113 0.27869 0.29261 Eigenvalues --- 0.29365 0.30106 0.31704 0.33133 0.34134 Eigenvalues --- 0.34455 0.34524 0.34569 0.34775 0.34784 Eigenvalues --- 0.35175 0.35381 0.35473 0.35484 0.35508 Eigenvalues --- 0.35540 0.35617 0.35695 0.35845 0.35975 Eigenvalues --- 0.36045 0.38389 0.39755 0.41880 0.42500 Eigenvalues --- 0.42958 0.43218 0.44938 0.45680 0.45746 Eigenvalues --- 0.46711 0.46763 0.47367 0.47375 0.47517 Eigenvalues --- 0.47690 0.47986 0.48209 0.49301 0.52124 Eigenvalues --- 0.52707 0.54210 0.54938 0.57891 0.58476 Eigenvalues --- 0.61454 0.66084 1.29497 RFO step: Lambda=-5.28404073D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06404165 RMS(Int)= 0.00086950 Iteration 2 RMS(Cart)= 0.00169305 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00105 0.00000 -0.00337 -0.00337 3.29992 R2 3.24584 -0.00091 0.00000 -0.00315 -0.00315 3.24269 R3 2.55841 -0.00168 0.00000 -0.00309 -0.00309 2.55532 R4 2.52650 0.00253 0.00000 0.00436 0.00436 2.53086 R5 2.65348 0.00241 0.00000 0.00536 0.00536 2.65885 R6 1.83928 -0.00002 0.00000 -0.00003 -0.00003 1.83925 R7 2.54789 0.00172 0.00000 0.00275 0.00275 2.55064 R8 2.73803 0.00078 0.00000 0.00203 0.00203 2.74006 R9 2.53983 -0.00219 0.00000 -0.00402 -0.00402 2.53581 R10 2.44409 0.00265 0.00000 0.00404 0.00405 2.44814 R11 2.60690 0.00144 0.00000 0.00312 0.00312 2.61002 R12 2.49906 -0.00081 0.00000 -0.00138 -0.00138 2.49769 R13 2.49270 0.00382 0.00000 0.00637 0.00637 2.49907 R14 2.55913 0.00147 0.00000 0.00302 0.00302 2.56215 R15 2.18721 0.00146 0.00000 0.00113 0.00113 2.18833 R16 2.94120 0.00061 0.00000 0.00225 0.00225 2.94346 R17 2.92426 0.00053 0.00000 0.00190 0.00190 2.92617 R18 2.89462 0.00011 0.00000 0.00038 0.00038 2.89500 R19 2.89248 0.00027 0.00000 0.00090 0.00090 2.89339 R20 2.84689 0.00074 0.00000 0.00234 0.00234 2.84922 R21 2.07105 -0.00055 0.00000 -0.00162 -0.00162 2.06943 R22 2.06569 -0.00020 0.00000 -0.00059 -0.00059 2.06510 R23 2.06027 -0.00035 0.00000 -0.00100 -0.00100 2.05927 R24 2.63178 0.00038 0.00000 0.00082 0.00082 2.63261 R25 2.63662 0.00064 0.00000 0.00139 0.00139 2.63802 R26 2.06042 -0.00003 0.00000 -0.00009 -0.00009 2.06033 R27 2.06456 -0.00009 0.00000 -0.00026 -0.00026 2.06429 R28 2.06381 -0.00011 0.00000 -0.00032 -0.00032 2.06349 R29 2.61442 0.00016 0.00000 0.00031 0.00031 2.61473 R30 2.62935 0.00026 0.00000 0.00057 0.00057 2.62993 R31 2.04808 -0.00009 0.00000 -0.00025 -0.00025 2.04783 R32 2.58513 0.00007 0.00000 0.00001 0.00000 2.58513 R33 2.78691 0.00036 0.00000 0.00103 0.00103 2.78794 R34 2.62094 0.00012 0.00000 0.00024 0.00024 2.62118 R35 2.04561 0.00018 0.00000 0.00052 0.00052 2.04612 R36 2.61853 0.00018 0.00000 0.00037 0.00037 2.61890 R37 2.04685 0.00015 0.00000 0.00042 0.00042 2.04728 R38 2.04324 0.00006 0.00000 0.00016 0.00016 2.04340 R39 2.04011 0.00032 0.00000 0.00089 0.00089 2.04100 R40 2.64547 0.00113 0.00000 0.00248 0.00248 2.64795 R41 2.64551 0.00146 0.00000 0.00318 0.00318 2.64869 R42 2.04121 0.00033 0.00000 0.00091 0.00091 2.04212 R43 2.61856 -0.00015 0.00000 -0.00029 -0.00029 2.61827 R44 2.05061 -0.00035 0.00000 -0.00098 -0.00098 2.04964 R45 2.62062 -0.00039 0.00000 -0.00084 -0.00084 2.61979 R46 2.04858 -0.00045 0.00000 -0.00128 -0.00128 2.04730 R47 2.64437 0.00106 0.00000 0.00232 0.00232 2.64669 R48 2.04897 -0.00004 0.00000 -0.00011 -0.00011 2.04885 R49 2.64291 0.00068 0.00000 0.00146 0.00146 2.64437 R50 2.04915 0.00002 0.00000 0.00007 0.00007 2.04921 R51 2.71888 -0.00079 0.00000 -0.00198 -0.00198 2.71690 A1 1.55772 0.00105 0.00000 0.00310 0.00310 1.56081 A2 1.87792 0.00020 0.00000 0.00126 0.00126 1.87918 A3 2.09579 0.00018 0.00000 0.00131 0.00130 2.09709 A4 1.91088 0.00059 0.00000 0.00190 0.00189 1.91277 A5 2.26779 -0.00076 0.00000 -0.00246 -0.00246 2.26532 A6 1.95325 -0.00072 0.00000 -0.00148 -0.00147 1.95178 A7 1.79079 0.00159 0.00000 0.00537 0.00537 1.79615 A8 1.78947 0.00127 0.00000 0.00716 0.00716 1.79663 A9 1.87080 0.00056 0.00000 0.00565 0.00564 1.87645 A10 1.90134 0.00016 0.00000 0.00243 0.00243 1.90377 A11 1.93087 -0.00051 0.00000 -0.00433 -0.00433 1.92655 A12 1.92184 -0.00044 0.00000 -0.00180 -0.00181 1.92003 A13 1.90810 -0.00003 0.00000 -0.00147 -0.00146 1.90663 A14 1.93002 0.00026 0.00000 -0.00032 -0.00032 1.92970 A15 1.93651 0.00025 0.00000 0.00402 0.00398 1.94050 A16 1.94559 0.00015 0.00000 0.00495 0.00491 1.95051 A17 1.85823 -0.00007 0.00000 -0.00249 -0.00248 1.85575 A18 1.91795 0.00012 0.00000 0.00378 0.00375 1.92169 A19 1.91905 -0.00040 0.00000 -0.00793 -0.00792 1.91112 A20 1.88491 -0.00008 0.00000 -0.00298 -0.00297 1.88194 A21 1.92958 -0.00017 0.00000 -0.00055 -0.00055 1.92903 A22 1.90141 -0.00033 0.00000 -0.00337 -0.00337 1.89804 A23 1.87968 0.00005 0.00000 -0.00047 -0.00047 1.87920 A24 1.88807 0.00054 0.00000 0.00491 0.00491 1.89298 A25 1.95202 0.00009 0.00000 0.00118 0.00118 1.95320 A26 1.91265 -0.00020 0.00000 -0.00191 -0.00192 1.91074 A27 2.13616 -0.00055 0.00000 -0.00226 -0.00226 2.13389 A28 2.11230 0.00047 0.00000 0.00182 0.00181 2.11411 A29 2.03472 0.00008 0.00000 0.00045 0.00045 2.03517 A30 1.90913 0.00093 0.00000 0.00660 0.00660 1.91573 A31 1.92950 0.00005 0.00000 -0.00013 -0.00014 1.92936 A32 1.92059 -0.00024 0.00000 -0.00183 -0.00183 1.91876 A33 1.90605 -0.00044 0.00000 -0.00216 -0.00217 1.90388 A34 1.90046 -0.00024 0.00000 -0.00059 -0.00059 1.89987 A35 1.89779 -0.00007 0.00000 -0.00196 -0.00197 1.89582 A36 1.98893 -0.00048 0.00000 -0.00127 -0.00127 1.98765 A37 2.11624 -0.00028 0.00000 -0.00141 -0.00143 2.11481 A38 2.17800 0.00076 0.00000 0.00274 0.00272 2.18072 A39 2.07505 -0.00018 0.00000 -0.00073 -0.00073 2.07433 A40 2.04774 0.00018 0.00000 0.00070 0.00070 2.04844 A41 2.16037 -0.00000 0.00000 0.00004 0.00004 2.16041 A42 2.12715 -0.00000 0.00000 0.00016 0.00016 2.12731 A43 2.05639 0.00070 0.00000 0.00429 0.00428 2.06067 A44 2.09960 -0.00070 0.00000 -0.00440 -0.00441 2.09519 A45 2.00221 0.00013 0.00000 0.00062 0.00061 2.00282 A46 2.07172 0.00127 0.00000 0.00503 0.00503 2.07675 A47 2.20921 -0.00139 0.00000 -0.00559 -0.00560 2.20361 A48 2.04411 -0.00035 0.00000 -0.00159 -0.00159 2.04252 A49 2.11577 -0.00009 0.00000 -0.00083 -0.00083 2.11494 A50 2.12331 0.00043 0.00000 0.00242 0.00242 2.12573 A51 2.06947 -0.00046 0.00000 -0.00198 -0.00198 2.06749 A52 2.12704 -0.00017 0.00000 -0.00152 -0.00152 2.12553 A53 2.08667 0.00063 0.00000 0.00350 0.00350 2.09017 A54 1.92845 -0.00141 0.00000 -0.00579 -0.00579 1.92265 A55 2.13792 0.00047 0.00000 0.00142 0.00142 2.13935 A56 2.21681 0.00094 0.00000 0.00437 0.00437 2.22118 A57 1.92264 0.00001 0.00000 -0.00093 -0.00094 1.92170 A58 2.11267 -0.00033 0.00000 -0.00157 -0.00157 2.11110 A59 2.24783 0.00032 0.00000 0.00250 0.00250 2.25033 A60 2.06835 -0.00024 0.00000 -0.00097 -0.00097 2.06738 A61 2.08429 -0.00049 0.00000 -0.00195 -0.00195 2.08234 A62 2.13055 0.00073 0.00000 0.00292 0.00292 2.13347 A63 2.12205 -0.00125 0.00000 -0.00505 -0.00505 2.11700 A64 2.08069 0.00122 0.00000 0.00481 0.00481 2.08550 A65 2.08044 0.00003 0.00000 0.00024 0.00024 2.08068 A66 2.00495 -0.00204 0.00000 -0.00850 -0.00850 1.99645 A67 2.12364 0.00085 0.00000 0.00318 0.00318 2.12683 A68 2.15458 0.00119 0.00000 0.00532 0.00532 2.15990 A69 2.10633 -0.00015 0.00000 -0.00051 -0.00051 2.10581 A70 2.09739 0.00037 0.00000 0.00207 0.00207 2.09946 A71 2.07937 -0.00021 0.00000 -0.00153 -0.00153 2.07784 A72 2.10296 0.00043 0.00000 0.00200 0.00200 2.10495 A73 2.07132 0.00072 0.00000 0.00479 0.00479 2.07611 A74 2.10891 -0.00114 0.00000 -0.00679 -0.00679 2.10212 A75 2.08902 -0.00052 0.00000 -0.00218 -0.00218 2.08684 A76 2.10603 -0.00040 0.00000 -0.00305 -0.00305 2.10298 A77 2.08812 0.00092 0.00000 0.00523 0.00523 2.09335 A78 2.09179 -0.00098 0.00000 -0.00441 -0.00441 2.08738 A79 2.10437 0.00002 0.00000 -0.00075 -0.00075 2.10363 A80 2.08703 0.00097 0.00000 0.00515 0.00515 2.09218 A81 2.09580 0.00120 0.00000 0.00487 0.00487 2.10067 A82 2.09188 -0.00034 0.00000 -0.00140 -0.00141 2.09047 A83 2.09550 -0.00086 0.00000 -0.00346 -0.00346 2.09204 A84 3.14033 0.00005 0.00000 0.00336 0.00336 3.14369 A85 3.14113 0.00002 0.00000 0.00122 0.00122 3.14235 D1 0.00683 -0.00007 0.00000 -0.00279 -0.00279 0.00403 D2 -3.12781 -0.00019 0.00000 -0.01177 -0.01175 -3.13956 D3 -0.00736 0.00008 0.00000 0.00449 0.00449 -0.00287 D4 3.12446 0.00009 0.00000 0.00416 0.00416 3.12862 D5 -2.86137 -0.00041 0.00000 -0.02793 -0.02794 -2.88931 D6 -0.78226 -0.00053 0.00000 -0.02556 -0.02555 -0.80781 D7 1.34280 -0.00042 0.00000 -0.02713 -0.02712 1.31568 D8 3.02981 -0.00007 0.00000 -0.00050 -0.00051 3.02930 D9 0.01617 -0.00008 0.00000 -0.00574 -0.00576 0.01041 D10 -1.02410 -0.00022 0.00000 -0.00757 -0.00757 -1.03166 D11 1.04847 0.00014 0.00000 -0.00397 -0.00397 1.04450 D12 3.12170 -0.00025 0.00000 -0.00838 -0.00837 3.11332 D13 1.95996 -0.00007 0.00000 -0.00067 -0.00067 1.95929 D14 -2.25066 0.00029 0.00000 0.00293 0.00293 -2.24773 D15 -0.17743 -0.00010 0.00000 -0.00148 -0.00148 -0.17891 D16 -0.02229 0.00015 0.00000 0.00666 0.00664 -0.01565 D17 3.12270 0.00018 0.00000 0.00749 0.00749 3.13019 D18 -3.01938 0.00003 0.00000 0.00033 0.00031 -3.01906 D19 0.12562 0.00006 0.00000 0.00116 0.00116 0.12677 D20 -0.00420 0.00003 0.00000 0.00024 0.00023 -0.00397 D21 3.13015 0.00015 0.00000 0.00956 0.00956 3.13972 D22 -0.00175 0.00004 0.00000 0.00344 0.00344 0.00169 D23 -3.13282 -0.00004 0.00000 -0.00240 -0.00242 -3.13524 D24 -0.00541 0.00006 0.00000 0.00337 0.00337 -0.00205 D25 3.13036 0.00007 0.00000 0.00301 0.00301 3.13337 D26 0.01749 -0.00009 0.00000 -0.00417 -0.00417 0.01332 D27 -3.12769 -0.00012 0.00000 -0.00506 -0.00507 -3.13276 D28 -0.00737 0.00002 0.00000 0.00040 0.00040 -0.00697 D29 3.14015 0.00001 0.00000 0.00078 0.00078 3.14093 D30 -0.89314 -0.00022 0.00000 -0.05288 -0.05288 -0.94602 D31 1.25064 0.00022 0.00000 -0.04162 -0.04162 1.20902 D32 -2.98092 0.00017 0.00000 -0.04403 -0.04403 -3.02495 D33 -2.95899 -0.00050 0.00000 -0.05809 -0.05810 -3.01709 D34 -0.81522 -0.00006 0.00000 -0.04684 -0.04683 -0.86205 D35 1.23641 -0.00011 0.00000 -0.04924 -0.04924 1.18717 D36 1.20048 -0.00052 0.00000 -0.05559 -0.05560 1.14488 D37 -2.93893 -0.00009 0.00000 -0.04434 -0.04433 -2.98326 D38 -0.88729 -0.00014 0.00000 -0.04675 -0.04675 -0.93404 D39 1.29117 -0.00038 0.00000 -0.01535 -0.01535 1.27582 D40 -0.78948 -0.00021 0.00000 -0.01393 -0.01393 -0.80341 D41 -2.89751 -0.00037 0.00000 -0.01554 -0.01554 -2.91305 D42 -2.94503 0.00014 0.00000 -0.00812 -0.00812 -2.95316 D43 1.25750 0.00030 0.00000 -0.00670 -0.00670 1.25079 D44 -0.85053 0.00014 0.00000 -0.00831 -0.00831 -0.85884 D45 -0.83441 -0.00002 0.00000 -0.01135 -0.01135 -0.84576 D46 -2.91507 0.00014 0.00000 -0.00993 -0.00993 -2.92500 D47 1.26009 -0.00002 0.00000 -0.01154 -0.01154 1.24855 D48 -3.02744 -0.00011 0.00000 -0.05459 -0.05459 -3.08202 D49 0.12011 -0.00013 0.00000 -0.05570 -0.05570 0.06441 D50 1.19943 -0.00047 0.00000 -0.05802 -0.05802 1.14141 D51 -1.93620 -0.00049 0.00000 -0.05913 -0.05914 -1.99534 D52 -0.91933 -0.00007 0.00000 -0.05461 -0.05461 -0.97394 D53 2.22822 -0.00008 0.00000 -0.05573 -0.05573 2.17249 D54 1.11132 0.00020 0.00000 0.00830 0.00830 1.11962 D55 -0.98818 0.00012 0.00000 0.00684 0.00684 -0.98134 D56 -3.08478 0.00033 0.00000 0.01055 0.01055 -3.07423 D57 -1.04835 -0.00024 0.00000 -0.00344 -0.00344 -1.05180 D58 3.13533 -0.00033 0.00000 -0.00490 -0.00490 3.13043 D59 1.03873 -0.00011 0.00000 -0.00119 -0.00119 1.03754 D60 -3.12084 0.00003 0.00000 0.00275 0.00275 -3.11809 D61 1.06284 -0.00006 0.00000 0.00129 0.00129 1.06414 D62 -1.03376 0.00016 0.00000 0.00500 0.00500 -1.02876 D63 1.86394 -0.00010 0.00000 0.00281 0.00281 1.86675 D64 -1.26991 -0.00023 0.00000 -0.00715 -0.00717 -1.27708 D65 -2.26488 0.00040 0.00000 0.01406 0.01408 -2.25081 D66 0.88445 0.00027 0.00000 0.00410 0.00410 0.88855 D67 -0.17151 -0.00006 0.00000 0.00485 0.00486 -0.16666 D68 2.97782 -0.00019 0.00000 -0.00511 -0.00512 2.97270 D69 0.01006 -0.00010 0.00000 -0.00466 -0.00466 0.00540 D70 -3.13897 -0.00004 0.00000 -0.00184 -0.00184 -3.14081 D71 -3.13724 -0.00009 0.00000 -0.00359 -0.00359 -3.14083 D72 -0.00309 -0.00002 0.00000 -0.00076 -0.00076 -0.00385 D73 3.13624 0.00004 0.00000 0.00203 0.00203 3.13827 D74 0.00470 -0.00006 0.00000 -0.00273 -0.00274 0.00196 D75 0.00028 0.00002 0.00000 0.00098 0.00098 0.00126 D76 -3.13127 -0.00008 0.00000 -0.00377 -0.00378 -3.13505 D77 3.13748 0.00008 0.00000 0.00342 0.00342 3.14090 D78 -0.00179 0.00004 0.00000 0.00190 0.00190 0.00012 D79 0.00322 0.00002 0.00000 0.00063 0.00063 0.00386 D80 -3.13605 -0.00002 0.00000 -0.00088 -0.00088 -3.13693 D81 0.00218 -0.00003 0.00000 -0.00110 -0.00110 0.00108 D82 -3.14034 -0.00002 0.00000 -0.00080 -0.00079 -3.14113 D83 3.13348 0.00009 0.00000 0.00382 0.00381 3.13729 D84 -0.00904 0.00009 0.00000 0.00412 0.00412 -0.00492 D85 0.00682 -0.00009 0.00000 -0.00547 -0.00547 0.00135 D86 -3.12403 -0.00009 0.00000 -0.00507 -0.00507 -3.12910 D87 3.13692 0.00002 0.00000 0.00098 0.00097 3.13789 D88 0.00607 0.00002 0.00000 0.00138 0.00137 0.00744 D89 -2.95249 0.00005 0.00000 0.00315 0.00315 -2.94934 D90 0.19008 0.00005 0.00000 0.00321 0.00321 0.19329 D91 0.20101 -0.00006 0.00000 -0.00351 -0.00351 0.19750 D92 -2.93962 -0.00005 0.00000 -0.00344 -0.00344 -2.94306 D93 3.14007 0.00003 0.00000 0.00134 0.00134 3.14140 D94 -0.00053 -0.00002 0.00000 -0.00072 -0.00072 -0.00126 D95 -0.00386 0.00007 0.00000 0.00285 0.00285 -0.00101 D96 3.13873 0.00002 0.00000 0.00079 0.00079 3.13952 D97 3.14054 -0.00003 0.00000 -0.00112 -0.00112 3.13942 D98 -0.00206 0.00002 0.00000 0.00096 0.00096 -0.00110 D99 -0.00015 -0.00003 0.00000 -0.00141 -0.00141 -0.00156 D100 3.14044 0.00002 0.00000 0.00067 0.00066 3.14110 D101 -3.13107 -0.00003 0.00000 -0.00130 -0.00129 -3.13236 D102 0.02627 -0.00008 0.00000 -0.00371 -0.00371 0.02256 D103 0.00955 -0.00003 0.00000 -0.00136 -0.00135 0.00820 D104 -3.11629 -0.00008 0.00000 -0.00377 -0.00377 -3.12007 D105 3.13247 0.00004 0.00000 0.00175 0.00175 3.13422 D106 -0.00752 0.00007 0.00000 0.00302 0.00302 -0.00450 D107 -0.00817 0.00004 0.00000 0.00181 0.00181 -0.00636 D108 3.13502 0.00007 0.00000 0.00309 0.00309 3.13811 D109 -0.00444 -0.00000 0.00000 -0.00003 -0.00003 -0.00448 D110 -3.13875 -0.00002 0.00000 -0.00081 -0.00081 -3.13956 D111 3.12156 0.00005 0.00000 0.00239 0.00239 3.12395 D112 -0.01275 0.00004 0.00000 0.00161 0.00162 -0.01113 D113 0.00174 -0.00002 0.00000 -0.00088 -0.00088 0.00085 D114 -3.13878 0.00001 0.00000 0.00023 0.00023 -3.13855 D115 -3.14149 -0.00005 0.00000 -0.00217 -0.00217 3.13952 D116 0.00118 -0.00002 0.00000 -0.00106 -0.00106 0.00012 D117 -0.00212 0.00002 0.00000 0.00097 0.00097 -0.00115 D118 -3.14006 0.00000 0.00000 0.00004 0.00003 -3.14003 D119 3.13226 0.00003 0.00000 0.00170 0.00171 3.13397 D120 -0.00568 0.00002 0.00000 0.00077 0.00077 -0.00491 D121 0.00347 -0.00001 0.00000 -0.00052 -0.00052 0.00295 D122 3.14140 0.00001 0.00000 0.00043 0.00043 -3.14136 D123 -3.13919 -0.00003 0.00000 -0.00162 -0.00162 -3.14081 D124 -0.00126 -0.00001 0.00000 -0.00068 -0.00068 -0.00194 Item Value Threshold Converged? Maximum Force 0.003817 0.000002 NO RMS Force 0.000633 0.000001 NO Maximum Displacement 0.318565 0.000006 NO RMS Displacement 0.064104 0.000004 NO Predicted change in Energy=-2.767311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769073 -1.535457 2.634405 2 9 0 -3.555667 -1.018198 1.719120 3 9 0 -6.917920 -1.021572 -1.535260 4 8 0 -0.780824 0.317824 -1.198881 5 7 0 -2.211891 2.017342 0.791072 6 7 0 1.566237 -1.033747 0.252721 7 7 0 -1.970261 2.762284 -0.308237 8 7 0 -3.828005 3.486305 0.735656 9 7 0 8.684613 0.766745 -1.767446 10 6 0 -1.508822 -0.171007 -0.098556 11 6 0 -0.870866 -1.529084 0.319528 12 6 0 -1.406709 0.843436 1.066865 13 6 0 -2.973168 -0.399263 -0.486515 14 6 0 -0.797989 -2.494534 -0.866603 15 6 0 0.499345 -1.341512 0.920056 16 6 0 -3.930743 -0.815078 0.435938 17 6 0 -3.411524 -0.202923 -1.797260 18 6 0 2.672338 -0.927664 1.073026 19 6 0 -5.260356 -1.031525 0.120051 20 6 0 -4.737000 -0.409339 -2.167838 21 6 0 -3.327926 2.454433 1.394472 22 6 0 2.427871 -1.165416 2.397831 23 6 0 -5.637558 -0.820268 -1.197920 24 6 0 3.974211 -0.574242 0.475722 25 6 0 -2.965249 3.632268 -0.300023 26 6 0 5.163277 -0.674552 1.210241 27 6 0 4.025820 -0.127885 -0.851931 28 6 0 6.377498 -0.328744 0.639473 29 6 0 5.235600 0.218666 -1.433524 30 6 0 6.414869 0.120183 -0.686674 31 6 0 7.672617 0.478360 -1.284020 32 1 0 -1.521481 -1.949493 1.093600 33 1 0 -0.362621 1.149613 1.168619 34 1 0 -1.753923 0.417833 2.008029 35 1 0 -0.132207 -2.091112 -1.629948 36 1 0 -1.789300 -2.644466 -1.300316 37 1 0 -0.411876 -3.461195 -0.536695 38 1 0 -1.017394 1.254504 -1.317021 39 1 0 -2.684826 0.114660 -2.535758 40 1 0 -5.970458 -1.350806 0.872503 41 1 0 -5.075311 -0.256863 -3.185675 42 1 0 -3.721189 1.998056 2.292425 43 1 0 3.114577 -1.134818 3.230906 44 1 0 -3.063488 4.393646 -1.060579 45 1 0 5.145967 -1.036881 2.232406 46 1 0 3.104305 -0.055055 -1.416930 47 1 0 7.296171 -0.409169 1.209625 48 1 0 5.273761 0.566525 -2.459903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450695 0.000000 3 F 8.760140 4.679289 0.000000 4 O 4.531105 4.242574 6.290555 0.000000 5 N 4.990632 3.446957 6.065767 2.982655 0.000000 6 N 2.561172 5.327708 8.670523 3.072880 4.886024 7 N 5.885038 4.573373 6.348424 2.860663 1.349742 8 N 7.067989 4.618649 5.918242 4.802813 2.184661 9 N 9.345170 12.851717 15.706401 9.493119 11.262496 10 C 3.810460 2.865528 5.660912 1.407001 2.464674 11 C 2.836917 3.070508 6.345445 2.392643 3.820712 12 C 3.584737 2.917043 6.373598 2.408652 1.449978 13 C 5.003544 2.363729 4.128947 2.414135 2.837562 14 C 3.953804 4.058364 6.330110 2.831971 5.010393 15 C 1.746242 4.145619 7.819640 2.980288 4.318488 16 C 5.238366 1.352219 3.584897 3.725331 3.332143 17 C 6.236401 3.612531 3.610214 2.747693 3.614991 18 C 2.535692 6.262083 9.939066 4.317074 5.710364 19 C 6.552094 2.337341 2.342579 4.860712 4.363370 20 C 7.392328 4.107883 2.351893 4.137507 4.584769 21 C 5.851671 3.495201 5.792581 4.216433 1.341891 22 C 1.715956 6.023707 10.140696 5.043021 5.851412 23 C 7.499542 3.589229 1.339272 4.988298 4.872711 24 C 3.982054 7.644750 11.085246 5.119613 6.714433 25 C 7.018648 5.104153 6.229578 4.070036 2.089503 26 C 4.698769 8.740540 12.394093 6.490071 7.862259 27 C 4.974153 8.054931 11.001413 4.839717 6.797831 28 C 6.073741 10.015426 13.489908 7.418839 8.905319 29 C 6.290855 9.421008 12.217062 6.021815 7.978045 30 C 6.756161 10.319658 13.408466 7.216607 8.955665 31 C 8.189532 11.718912 14.669585 8.455395 10.216555 32 H 2.791441 2.323037 6.074002 3.308287 4.037818 33 H 3.261726 3.898461 7.415993 2.543978 2.077329 34 H 3.251645 2.322054 6.426014 3.352788 2.061347 35 H 4.393832 4.907900 6.870137 2.531698 5.202482 36 H 4.822572 3.857693 5.384397 3.130890 5.126885 37 H 3.893454 4.576063 7.019794 3.854296 5.917550 38 H 5.156464 4.563569 6.328062 0.973290 2.540237 39 H 6.432953 4.488398 4.495676 2.335324 3.861562 40 H 6.968477 2.580427 2.608334 5.831574 5.047562 41 H 8.346554 5.190950 2.589181 4.766574 5.402379 42 H 5.724082 3.074714 5.829958 4.863963 2.128946 43 H 2.453102 6.840413 11.107662 6.075140 6.652831 44 H 7.968418 6.103853 6.663824 4.673543 3.130598 45 H 4.423503 8.716780 12.638549 6.981104 8.095912 46 H 4.904917 7.424129 10.069417 3.909069 6.118174 47 H 6.775067 10.880850 14.489646 8.459745 9.821731 48 H 7.117761 9.896181 12.329401 6.189510 8.289072 6 7 8 9 10 6 N 0.000000 7 N 5.218366 0.000000 8 N 7.054215 2.250585 0.000000 9 N 7.615387 10.937907 13.047112 0.000000 10 C 3.213053 2.976758 4.410266 10.371630 0.000000 11 C 2.487829 4.474214 5.837119 10.046565 1.557612 12 C 3.609025 2.427030 3.599601 10.482080 1.548460 13 C 4.642762 3.321594 4.161982 11.785764 1.531967 14 C 2.996055 5.414806 6.893378 10.068128 2.548324 15 C 1.295498 4.944572 6.485967 8.869387 2.537791 16 C 5.504378 4.146663 4.313037 12.903654 2.562462 17 C 5.447091 3.617579 4.494388 12.134977 2.550860 18 C 1.381163 6.089115 7.864566 6.861979 4.407634 19 C 6.827883 5.039954 4.779266 14.186563 3.855163 20 C 6.780840 4.601321 4.942933 13.478990 3.841856 21 C 6.117502 2.199374 1.322452 12.535833 3.525791 22 C 2.315437 6.487927 7.971030 7.760774 4.766377 23 C 7.351504 5.203392 5.055667 14.421081 4.321643 24 C 2.461547 6.861759 8.799442 5.386830 5.527752 25 C 6.527756 1.321719 1.355834 12.086514 4.077582 26 C 3.739594 8.062567 9.918725 4.831539 6.817875 27 C 2.844361 6.678448 8.790072 4.831447 5.585848 28 C 4.877994 8.951965 10.895693 3.509435 7.922349 29 C 4.228024 7.724034 9.875816 3.508217 6.886307 30 C 5.071809 8.799677 10.875213 2.595737 7.950821 31 C 6.475794 9.957588 12.057824 1.158017 9.280401 32 H 3.328614 4.936334 5.915748 10.942024 2.141123 33 H 3.053920 2.714096 4.201960 9.519428 2.159524 34 H 4.026370 3.302778 3.916155 11.105808 2.201023 35 H 2.747212 5.355447 7.096660 9.269443 2.815499 36 H 4.033109 5.499992 6.774057 11.025308 2.764217 37 H 3.229336 6.419692 7.845800 10.106253 3.495796 38 H 3.791482 2.049146 4.134483 9.724697 1.938619 39 H 5.212101 3.533039 4.834976 11.414012 2.721129 40 H 7.568780 5.857750 5.292115 15.040760 4.716044 41 H 7.519061 5.199638 5.562726 13.870640 4.717788 42 H 6.427216 3.226955 2.156345 13.111164 3.913590 43 H 3.358148 7.319051 8.705199 7.721708 5.778413 44 H 7.253669 2.102975 2.152722 12.315517 4.917167 45 H 4.090675 8.457494 10.160297 5.636834 7.104177 46 H 2.472089 5.909130 8.076619 5.651376 4.799219 47 H 5.842765 9.911043 11.796044 3.489054 8.904829 48 H 4.864662 7.869364 10.078634 3.486186 7.219651 11 12 13 14 15 11 C 0.000000 12 C 2.544502 0.000000 13 C 2.519102 2.532012 0.000000 14 C 1.531115 3.905238 3.044015 0.000000 15 C 1.507745 2.903204 3.863240 2.490920 0.000000 16 C 3.144233 3.085366 1.393116 3.785675 4.487447 17 C 3.562926 3.649296 1.395979 3.598357 4.896436 18 C 3.672024 4.446961 5.880741 4.273220 2.217334 19 C 4.422101 4.388909 2.449266 4.798604 5.823251 20 C 4.731576 4.808699 2.436811 4.642958 6.150068 21 C 4.802192 2.528579 3.436211 6.000443 5.411309 22 C 3.915771 4.528903 6.170710 4.777997 2.435989 23 C 5.052368 5.079099 2.789680 5.131703 6.512994 24 C 4.940738 5.595852 7.015882 5.316319 3.586200 25 C 5.604448 3.474912 4.035850 6.523475 6.183081 26 C 6.159097 6.744596 8.316039 6.569803 4.720308 27 C 5.226204 5.842741 7.013773 5.373116 4.129026 28 C 7.354043 7.883562 9.418480 7.645032 5.971357 29 C 6.589139 7.124785 8.286286 6.639808 5.514128 30 C 7.537536 8.048297 9.404527 7.674271 6.301710 31 C 8.921452 9.385847 10.711628 8.986851 7.721769 32 H 1.095094 2.795414 2.647144 2.159376 2.117427 33 H 2.855640 1.092803 3.457375 4.196603 2.647729 34 H 2.724207 1.089717 2.894297 4.202284 3.058789 35 H 2.159155 4.184343 3.498692 1.090280 2.731900 36 H 2.170597 4.232657 2.665474 1.092376 3.444653 37 H 2.162601 4.700101 3.992263 1.091951 2.728645 38 H 3.232356 2.450196 2.692534 3.782367 3.747574 39 H 3.760984 3.891477 2.132288 3.626862 4.919556 40 H 5.132582 5.067571 3.425801 5.575575 6.469984 41 H 5.619818 5.723058 3.424142 5.355441 7.007872 42 H 4.945440 2.862160 3.745555 6.221569 5.554189 43 H 4.951295 5.388746 7.170837 5.826369 3.496025 44 H 6.464597 4.458130 4.828010 7.253767 7.036243 45 H 6.332744 6.916042 8.586003 6.859972 4.837991 46 H 4.581488 5.227407 6.157908 4.634848 3.728578 47 H 8.291380 8.793721 10.408474 8.612485 6.866583 48 H 7.062100 7.559330 8.534568 6.983898 6.153030 16 17 18 19 20 16 C 0.000000 17 C 2.373077 0.000000 18 C 6.634700 6.765882 0.000000 19 C 1.383656 2.789416 7.990405 0.000000 20 C 2.755780 1.391697 8.103712 2.428055 0.000000 21 C 3.460040 4.153996 6.895294 4.184535 4.782962 22 C 6.663613 7.254220 1.367991 8.019666 8.529499 23 C 2.362781 2.386536 8.615283 1.387068 1.385861 24 C 7.908722 7.736498 1.475314 9.252720 9.104987 25 C 4.610066 4.141204 7.379745 5.214877 4.791912 26 C 9.128006 9.099160 2.507523 10.486566 10.464093 27 C 8.089360 7.497558 2.485361 9.380532 8.865542 28 C 10.321714 10.088530 3.778211 11.670618 11.463836 29 C 9.411980 8.665033 3.763931 10.683710 10.019299 30 C 10.448285 9.894230 4.266270 11.759596 11.262256 31 C 11.801238 11.116913 5.703977 13.096296 12.472680 32 H 2.742984 3.870380 4.316558 3.971102 4.832041 33 H 4.138639 4.463362 3.679021 5.463027 5.718170 34 H 2.954672 4.196808 4.719786 4.237944 5.198156 35 H 4.508328 3.787766 4.065114 5.521153 4.931714 36 H 3.308628 2.973163 5.337262 4.082555 3.799648 37 H 4.508922 4.604699 4.303761 5.462817 5.539057 38 H 3.980408 2.843692 4.907984 5.029297 4.162659 39 H 3.353759 1.083664 6.542856 3.873036 2.149733 40 H 2.153608 3.872133 8.655471 1.082760 3.413423 41 H 3.838974 2.167670 8.866373 3.400319 1.083372 42 H 3.377008 4.654645 7.136103 4.033187 5.169271 43 H 7.586212 8.291011 2.212450 8.934628 9.556150 44 H 5.488397 4.668219 8.109766 5.970978 5.205316 45 H 9.255439 9.495491 2.734032 10.618551 10.836465 46 H 7.314551 6.528595 2.673560 8.560570 7.885140 47 H 11.260860 11.123787 4.654818 12.619068 12.498178 48 H 9.747699 8.744446 4.634824 10.962552 10.062452 21 22 23 24 25 21 C 0.000000 22 C 6.873080 0.000000 23 C 4.772689 8.837403 0.000000 24 C 7.958528 2.536762 9.759494 0.000000 25 C 2.095268 7.705967 5.269965 8.151847 0.000000 26 C 9.051244 3.022212 11.067001 1.401235 9.322153 27 C 8.111244 3.767077 9.694328 1.401628 7.957286 28 C 10.124789 4.403566 12.164669 2.421336 10.191133 29 C 9.291405 4.947556 10.925222 2.421782 8.954967 30 C 10.232397 5.202220 12.099868 2.791093 10.023515 31 C 11.493091 6.615542 13.373654 4.228814 11.139101 32 H 4.769521 4.232396 4.844410 5.698747 5.931502 33 H 3.247553 3.828468 6.107855 4.718039 3.885120 34 H 2.646068 4.488432 5.185906 6.011962 4.138479 35 H 6.326272 4.861473 5.666620 4.857717 6.523182 36 H 5.968921 5.800725 4.259962 6.376378 6.463810 37 H 6.872220 4.684678 5.892323 5.347639 7.542741 38 H 3.759067 5.614801 5.066042 5.610201 3.237620 39 H 4.618963 7.219319 3.373800 7.340734 4.177405 40 H 4.662110 8.537735 2.163087 9.982832 5.936087 41 H 5.601985 9.396741 2.141196 9.767313 5.282489 42 H 1.081321 6.915895 4.878311 8.314825 3.156404 43 H 7.600069 1.080053 9.813934 2.940111 8.494519 44 H 3.139705 8.545103 5.816321 8.750391 1.080644 45 H 9.203166 2.726157 11.318059 2.161709 9.695667 46 H 7.454872 4.030244 8.778023 2.146724 7.189111 47 H 11.004809 5.067948 13.162319 3.406066 11.131442 48 H 9.612982 5.890356 11.071255 3.407062 9.052356 26 27 28 29 30 26 C 0.000000 27 C 2.417686 0.000000 28 C 1.385529 2.791955 0.000000 29 C 2.791516 1.386332 2.429177 0.000000 30 C 2.407566 2.407571 1.400571 1.399342 0.000000 31 C 3.721200 3.722010 2.455316 2.455370 1.437722 32 H 6.806252 6.154340 8.076318 7.532955 8.392769 33 H 5.819352 4.997303 6.920602 6.243228 7.101845 34 H 7.048221 6.471677 8.279512 7.793419 8.606926 35 H 6.173773 4.663557 7.115649 5.846966 6.974510 36 H 7.649953 6.352153 8.707579 7.587127 8.679183 37 H 6.472982 5.559090 7.569096 6.799976 7.710590 38 H 6.950468 5.249888 7.811464 6.339280 7.544703 39 H 8.732015 6.922924 9.612721 7.997431 9.285666 40 H 11.159366 10.217377 12.392373 11.548019 12.569453 41 H 11.150212 9.396467 12.074922 10.469530 11.764837 42 H 9.340648 8.626863 10.494271 9.862708 10.730383 43 H 2.914122 4.302770 4.244047 5.299770 5.273935 44 H 9.925871 8.411068 10.692210 9.297549 10.403919 45 H 1.084621 3.405016 2.134376 3.876013 3.386730 46 H 3.394874 1.083383 3.875240 2.148864 3.394674 47 H 2.149341 3.876123 1.084206 3.409746 2.157049 48 H 3.875879 2.150613 3.409673 1.084397 2.155386 31 32 33 34 35 31 C 0.000000 32 H 9.801989 0.000000 33 H 8.427993 3.309538 0.000000 34 H 9.985034 2.548419 1.782086 0.000000 35 H 8.224180 3.060694 4.288049 4.707402 0.000000 36 H 9.963944 2.507099 4.746165 4.508222 1.777868 37 H 9.024279 2.484819 4.916307 4.829447 1.774977 38 H 8.724665 4.041138 2.572574 3.506915 3.474857 39 H 10.439146 4.334321 4.492902 4.648063 3.493106 40 H 13.933052 4.494520 6.147163 4.711334 6.394958 41 H 12.909939 5.814370 6.568676 6.201725 5.497184 42 H 12.038242 4.675365 3.641810 2.539316 6.707242 43 H 6.615333 5.169604 4.643550 5.254373 5.923175 44 H 11.429932 6.874131 4.773652 5.190222 7.139235 45 H 4.587501 6.825291 6.021373 7.055141 6.624825 46 H 4.601269 5.593707 4.489529 5.962914 3.829610 47 H 2.673515 8.951930 7.815919 9.122806 8.128525 48 H 2.673011 8.070505 6.728668 8.329038 6.080819 36 37 38 39 40 36 H 0.000000 37 H 1.774108 0.000000 38 H 3.974681 4.818027 0.000000 39 H 3.152945 4.685007 2.359003 0.000000 40 H 4.886387 6.110435 6.009535 4.955725 0.000000 41 H 4.478068 6.247596 4.716226 2.504963 4.297303 42 H 6.180048 6.982757 4.570720 5.285128 4.276712 43 H 6.845364 5.660629 6.592851 8.273372 9.388640 44 H 7.156539 8.306866 3.755858 4.541944 6.722054 45 H 7.947476 6.665946 7.472342 9.240279 11.203695 46 H 5.537691 4.973945 4.325891 5.898697 9.448376 47 H 9.687215 8.472219 8.846870 10.673453 13.304277 48 H 7.844867 7.228259 6.431029 7.971766 11.883331 41 42 43 44 45 41 H 0.000000 42 H 6.076832 0.000000 43 H 10.441148 7.577819 0.000000 44 H 5.494606 4.173015 9.335375 0.000000 45 H 11.594764 9.372348 2.265643 10.379283 0.000000 46 H 8.371099 8.035046 4.771621 7.613120 4.295348 47 H 13.129944 11.329140 4.700838 11.642311 2.462414 48 H 10.407113 10.273414 6.319964 9.279800 4.960343 46 47 48 46 H 0.000000 47 H 4.959428 0.000000 48 H 2.486100 4.302041 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861228 0.0618419 0.0598369 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.3916607493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.008462 -0.007009 -0.009828 Rot= 0.999999 0.000921 0.000163 -0.000461 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1354 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1354 250. Error on total polarization charges = 0.01056 SCF Done: E(RM062X) = -1794.88220991 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000124517 -0.000100270 -0.000424160 2 9 -0.000264030 0.000781704 -0.000390652 3 9 -0.000755583 -0.000148439 -0.000202209 4 8 0.000816220 -0.000607066 0.000399097 5 7 -0.000173406 0.001158390 -0.000639323 6 7 0.000870321 0.000384298 -0.000552312 7 7 0.000701652 -0.000862470 -0.000586550 8 7 -0.001351373 0.001267672 0.000321176 9 7 0.000111203 0.000032052 0.000043295 10 6 -0.000354722 -0.000777341 0.000388950 11 6 -0.000164730 0.000537444 -0.000135204 12 6 0.000466477 -0.000641476 -0.000667697 13 6 -0.000158221 0.000349324 -0.000313982 14 6 0.000186400 0.000357794 0.000245491 15 6 -0.000437779 0.000224721 0.000693142 16 6 0.000359501 -0.000160253 0.001032365 17 6 0.000329529 0.000490974 0.000646061 18 6 -0.000274971 -0.000457822 -0.000519009 19 6 -0.000504741 -0.000085082 -0.000366432 20 6 -0.000574527 -0.000009857 -0.000113515 21 6 0.000561626 -0.000147118 -0.001398004 22 6 -0.000191889 0.000169211 0.000240632 23 6 0.001286670 0.000267627 0.000445225 24 6 -0.000333841 0.000154247 -0.000313976 25 6 -0.000084640 -0.001414501 0.001908059 26 6 -0.000180491 -0.000055769 0.000034286 27 6 -0.000175864 -0.000381457 0.000942407 28 6 0.000289077 0.000161005 -0.000352994 29 6 0.000367147 0.000179178 -0.000309424 30 6 -0.000109072 -0.000121992 0.000468241 31 6 -0.000054147 -0.000009405 -0.000240230 32 1 0.000380424 -0.000034730 -0.000367005 33 1 0.000005802 -0.000006824 0.000142603 34 1 -0.000471374 -0.000339611 0.000201297 35 1 0.000065659 -0.000038469 -0.000352280 36 1 0.000130675 -0.000059960 0.000031284 37 1 0.000121981 -0.000005038 -0.000049881 38 1 0.000023554 0.000111521 0.000308276 39 1 -0.000368332 -0.000339023 -0.000302650 40 1 0.000074796 -0.000018080 -0.000006034 41 1 0.000127725 -0.000005496 0.000051707 42 1 -0.000062053 0.000260626 -0.000037262 43 1 -0.000211881 0.000031083 0.000059769 44 1 -0.000029784 -0.000121682 0.000160765 45 1 0.000066045 0.000040950 -0.000078368 46 1 -0.000061548 0.000043187 -0.000143149 47 1 -0.000071225 -0.000007898 -0.000014224 48 1 -0.000046779 -0.000045882 0.000112400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908059 RMS 0.000467176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659145 RMS 0.000378814 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= -9.13D-05 DEPred=-2.77D-04 R= 3.30D-01 Trust test= 3.30D-01 RLast= 2.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00241 0.00360 0.00534 0.00682 Eigenvalues --- 0.01050 0.01100 0.01234 0.01394 0.01573 Eigenvalues --- 0.01576 0.01628 0.01698 0.01728 0.01788 Eigenvalues --- 0.01998 0.02090 0.02103 0.02149 0.02154 Eigenvalues --- 0.02172 0.02182 0.02184 0.02192 0.02200 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02265 Eigenvalues --- 0.02270 0.02279 0.02287 0.02358 0.02383 Eigenvalues --- 0.02483 0.02538 0.02567 0.03906 0.04457 Eigenvalues --- 0.04779 0.05004 0.05421 0.05635 0.05719 Eigenvalues --- 0.05760 0.06344 0.07016 0.09183 0.12542 Eigenvalues --- 0.14464 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16781 Eigenvalues --- 0.16816 0.17617 0.18121 0.21710 0.22011 Eigenvalues --- 0.22370 0.22591 0.23331 0.23645 0.23808 Eigenvalues --- 0.23891 0.24291 0.24584 0.24647 0.24794 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26352 0.27465 0.29027 0.29273 Eigenvalues --- 0.29388 0.29975 0.31822 0.32866 0.34088 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34871 Eigenvalues --- 0.35214 0.35366 0.35474 0.35483 0.35518 Eigenvalues --- 0.35548 0.35623 0.35698 0.35850 0.35997 Eigenvalues --- 0.36055 0.38266 0.39748 0.41861 0.42504 Eigenvalues --- 0.42913 0.43165 0.44640 0.45624 0.45814 Eigenvalues --- 0.46716 0.46803 0.47221 0.47369 0.47513 Eigenvalues --- 0.47696 0.48052 0.48209 0.49340 0.52146 Eigenvalues --- 0.52708 0.53627 0.55163 0.56636 0.58821 Eigenvalues --- 0.61204 0.65507 1.29313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.11063180D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41987 0.58013 Iteration 1 RMS(Cart)= 0.04440107 RMS(Int)= 0.00062584 Iteration 2 RMS(Cart)= 0.00108640 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29992 -0.00047 0.00195 -0.00413 -0.00218 3.29774 R2 3.24269 -0.00038 0.00183 -0.00373 -0.00190 3.24079 R3 2.55532 -0.00056 0.00179 -0.00358 -0.00178 2.55354 R4 2.53086 0.00080 -0.00253 0.00499 0.00246 2.53332 R5 2.65885 -0.00029 -0.00311 0.00472 0.00161 2.66046 R6 1.83925 0.00006 0.00002 0.00004 0.00006 1.83931 R7 2.55064 -0.00113 -0.00160 0.00139 -0.00021 2.55044 R8 2.74006 0.00042 -0.00118 0.00260 0.00142 2.74149 R9 2.53581 0.00010 0.00233 -0.00372 -0.00139 2.53442 R10 2.44814 0.00064 -0.00235 0.00444 0.00209 2.45023 R11 2.61002 -0.00041 -0.00181 0.00247 0.00066 2.61068 R12 2.49769 0.00040 0.00080 -0.00092 -0.00012 2.49757 R13 2.49907 -0.00032 -0.00369 0.00576 0.00206 2.50114 R14 2.56215 -0.00039 -0.00175 0.00244 0.00068 2.56284 R15 2.18833 0.00009 -0.00065 0.00112 0.00046 2.18880 R16 2.94346 -0.00096 -0.00131 -0.00000 -0.00131 2.94215 R17 2.92617 -0.00105 -0.00110 -0.00049 -0.00159 2.92457 R18 2.89500 0.00014 -0.00022 0.00065 0.00043 2.89543 R19 2.89339 -0.00005 -0.00052 0.00077 0.00024 2.89363 R20 2.84922 -0.00039 -0.00136 0.00148 0.00012 2.84935 R21 2.06943 -0.00047 0.00094 -0.00239 -0.00145 2.06798 R22 2.06510 0.00002 0.00034 -0.00053 -0.00019 2.06491 R23 2.05927 0.00045 0.00058 -0.00016 0.00042 2.05969 R24 2.63261 0.00027 -0.00048 0.00116 0.00068 2.63329 R25 2.63802 -0.00010 -0.00081 0.00122 0.00041 2.63843 R26 2.06033 0.00027 0.00005 0.00039 0.00044 2.06077 R27 2.06429 -0.00012 0.00015 -0.00047 -0.00032 2.06397 R28 2.06349 0.00003 0.00019 -0.00025 -0.00006 2.06343 R29 2.61473 0.00019 -0.00018 0.00054 0.00036 2.61509 R30 2.62993 0.00019 -0.00033 0.00079 0.00046 2.63038 R31 2.04783 -0.00014 0.00014 -0.00048 -0.00033 2.04750 R32 2.58513 0.00029 -0.00000 0.00033 0.00033 2.58546 R33 2.78794 -0.00025 -0.00060 0.00055 -0.00005 2.78789 R34 2.62118 -0.00036 -0.00014 -0.00026 -0.00039 2.62078 R35 2.04612 -0.00005 -0.00030 0.00041 0.00011 2.04623 R36 2.61890 -0.00025 -0.00021 0.00001 -0.00021 2.61869 R37 2.04728 -0.00009 -0.00025 0.00025 0.00001 2.04728 R38 2.04340 -0.00012 -0.00009 -0.00006 -0.00015 2.04325 R39 2.04100 -0.00009 -0.00052 0.00070 0.00019 2.04119 R40 2.64795 0.00007 -0.00144 0.00245 0.00101 2.64896 R41 2.64869 -0.00062 -0.00185 0.00219 0.00035 2.64904 R42 2.04212 -0.00019 -0.00053 0.00054 0.00001 2.04214 R43 2.61827 0.00026 0.00017 0.00007 0.00023 2.61850 R44 2.04964 -0.00009 0.00057 -0.00108 -0.00051 2.04912 R45 2.61979 0.00032 0.00049 -0.00039 0.00009 2.61988 R46 2.04730 0.00013 0.00074 -0.00100 -0.00026 2.04704 R47 2.64669 -0.00032 -0.00135 0.00180 0.00046 2.64715 R48 2.04885 -0.00007 0.00007 -0.00022 -0.00016 2.04870 R49 2.64437 -0.00009 -0.00085 0.00128 0.00043 2.64480 R50 2.04921 -0.00012 -0.00004 -0.00015 -0.00019 2.04902 R51 2.71690 0.00014 0.00115 -0.00168 -0.00053 2.71637 A1 1.56081 -0.00005 -0.00180 0.00277 0.00097 1.56178 A2 1.87918 -0.00040 -0.00073 -0.00032 -0.00105 1.87813 A3 2.09709 0.00003 -0.00075 0.00122 0.00047 2.09756 A4 1.91277 0.00018 -0.00110 0.00199 0.00090 1.91367 A5 2.26532 -0.00023 0.00143 -0.00301 -0.00158 2.26375 A6 1.95178 -0.00046 0.00085 -0.00242 -0.00157 1.95022 A7 1.79615 -0.00107 -0.00311 0.00234 -0.00077 1.79538 A8 1.79663 -0.00166 -0.00415 0.00256 -0.00159 1.79504 A9 1.87645 -0.00130 -0.00327 0.00031 -0.00298 1.87347 A10 1.90377 0.00043 -0.00141 0.00185 0.00044 1.90421 A11 1.92655 0.00082 0.00251 0.00086 0.00337 1.92991 A12 1.92003 0.00045 0.00105 -0.00144 -0.00038 1.91965 A13 1.90663 0.00124 0.00085 0.00477 0.00562 1.91226 A14 1.92970 -0.00163 0.00019 -0.00617 -0.00598 1.92372 A15 1.94050 0.00022 -0.00231 0.00401 0.00172 1.94222 A16 1.95051 -0.00045 -0.00285 0.00186 -0.00098 1.94953 A17 1.85575 0.00022 0.00144 0.00034 0.00177 1.85752 A18 1.92169 -0.00000 -0.00217 0.00226 0.00011 1.92180 A19 1.91112 -0.00002 0.00460 -0.00599 -0.00140 1.90973 A20 1.88194 0.00004 0.00172 -0.00302 -0.00130 1.88064 A21 1.92903 -0.00061 0.00032 -0.00256 -0.00224 1.92679 A22 1.89804 0.00026 0.00196 -0.00149 0.00047 1.89851 A23 1.87920 0.00014 0.00028 -0.00145 -0.00118 1.87803 A24 1.89298 0.00026 -0.00285 0.00636 0.00352 1.89649 A25 1.95320 -0.00004 -0.00068 -0.00032 -0.00100 1.95219 A26 1.91074 0.00000 0.00111 -0.00069 0.00043 1.91117 A27 2.13389 -0.00100 0.00131 -0.00463 -0.00334 2.13055 A28 2.11411 0.00105 -0.00105 0.00425 0.00317 2.11729 A29 2.03517 -0.00005 -0.00026 0.00043 0.00016 2.03532 A30 1.91573 0.00030 -0.00383 0.00747 0.00364 1.91937 A31 1.92936 0.00004 0.00008 0.00002 0.00010 1.92946 A32 1.91876 -0.00001 0.00106 -0.00184 -0.00078 1.91798 A33 1.90388 -0.00016 0.00126 -0.00260 -0.00134 1.90255 A34 1.89987 -0.00014 0.00034 -0.00111 -0.00077 1.89910 A35 1.89582 -0.00003 0.00114 -0.00207 -0.00093 1.89490 A36 1.98765 0.00030 0.00074 -0.00043 0.00031 1.98797 A37 2.11481 -0.00040 0.00083 -0.00238 -0.00155 2.11326 A38 2.18072 0.00010 -0.00158 0.00279 0.00122 2.18193 A39 2.07433 -0.00004 0.00042 -0.00085 -0.00044 2.07389 A40 2.04844 0.00007 -0.00041 0.00079 0.00037 2.04881 A41 2.16041 -0.00003 -0.00002 0.00003 0.00000 2.16041 A42 2.12731 -0.00006 -0.00009 0.00001 -0.00008 2.12723 A43 2.06067 0.00052 -0.00248 0.00598 0.00349 2.06416 A44 2.09519 -0.00046 0.00256 -0.00600 -0.00344 2.09175 A45 2.00282 0.00017 -0.00036 0.00096 0.00061 2.00343 A46 2.07675 -0.00023 -0.00292 0.00424 0.00133 2.07808 A47 2.20361 0.00006 0.00325 -0.00520 -0.00195 2.20166 A48 2.04252 -0.00008 0.00092 -0.00175 -0.00083 2.04169 A49 2.11494 -0.00001 0.00048 -0.00087 -0.00039 2.11455 A50 2.12573 0.00009 -0.00141 0.00262 0.00121 2.12694 A51 2.06749 0.00001 0.00115 -0.00192 -0.00077 2.06672 A52 2.12553 -0.00011 0.00088 -0.00184 -0.00095 2.12457 A53 2.09017 0.00010 -0.00203 0.00375 0.00172 2.09190 A54 1.92265 0.00093 0.00336 -0.00310 0.00026 1.92291 A55 2.13935 -0.00024 -0.00082 0.00099 0.00016 2.13951 A56 2.22118 -0.00069 -0.00253 0.00209 -0.00046 2.22072 A57 1.92170 0.00004 0.00054 -0.00088 -0.00034 1.92136 A58 2.11110 -0.00021 0.00091 -0.00222 -0.00131 2.10979 A59 2.25033 0.00017 -0.00145 0.00312 0.00167 2.25200 A60 2.06738 -0.00011 0.00056 -0.00115 -0.00059 2.06679 A61 2.08234 -0.00010 0.00113 -0.00206 -0.00093 2.08141 A62 2.13347 0.00021 -0.00170 0.00321 0.00151 2.13498 A63 2.11700 0.00030 0.00293 -0.00407 -0.00114 2.11586 A64 2.08550 -0.00018 -0.00279 0.00416 0.00137 2.08687 A65 2.08068 -0.00012 -0.00014 -0.00009 -0.00023 2.08046 A66 1.99645 0.00162 0.00493 -0.00378 0.00115 1.99760 A67 2.12683 -0.00076 -0.00185 0.00107 -0.00077 2.12605 A68 2.15990 -0.00086 -0.00309 0.00271 -0.00037 2.15952 A69 2.10581 0.00006 0.00030 -0.00032 -0.00002 2.10579 A70 2.09946 0.00004 -0.00120 0.00214 0.00094 2.10040 A71 2.07784 -0.00010 0.00089 -0.00180 -0.00091 2.07693 A72 2.10495 0.00014 -0.00116 0.00223 0.00107 2.10602 A73 2.07611 0.00003 -0.00278 0.00477 0.00199 2.07810 A74 2.10212 -0.00016 0.00394 -0.00700 -0.00306 2.09906 A75 2.08684 -0.00001 0.00126 -0.00209 -0.00082 2.08602 A76 2.10298 -0.00002 0.00177 -0.00302 -0.00125 2.10173 A77 2.09335 0.00004 -0.00304 0.00511 0.00207 2.09542 A78 2.08738 -0.00001 0.00256 -0.00425 -0.00170 2.08568 A79 2.10363 -0.00004 0.00043 -0.00085 -0.00042 2.10321 A80 2.09218 0.00005 -0.00299 0.00510 0.00211 2.09429 A81 2.10067 -0.00005 -0.00283 0.00453 0.00170 2.10237 A82 2.09047 0.00013 0.00082 -0.00104 -0.00023 2.09025 A83 2.09204 -0.00007 0.00201 -0.00349 -0.00148 2.09056 A84 3.14369 -0.00019 -0.00195 -0.00384 -0.00579 3.13790 A85 3.14235 -0.00005 -0.00071 -0.00079 -0.00150 3.14085 D1 0.00403 0.00010 0.00162 0.00101 0.00263 0.00667 D2 -3.13956 0.00007 0.00682 -0.00879 -0.00198 -3.14154 D3 -0.00287 -0.00015 -0.00261 -0.00075 -0.00336 -0.00622 D4 3.12862 -0.00008 -0.00241 0.00119 -0.00123 3.12739 D5 -2.88931 0.00052 0.01621 -0.01815 -0.00194 -2.89126 D6 -0.80781 0.00056 0.01482 -0.01868 -0.00386 -0.81167 D7 1.31568 -0.00067 0.01573 -0.02460 -0.00886 1.30682 D8 3.02930 0.00005 0.00030 0.00080 0.00110 3.03040 D9 0.01041 0.00018 0.00334 -0.00051 0.00285 0.01326 D10 -1.03166 -0.00000 0.00439 -0.00197 0.00242 -1.02924 D11 1.04450 0.00011 0.00230 0.00337 0.00567 1.05018 D12 3.11332 0.00033 0.00486 0.00094 0.00579 3.11911 D13 1.95929 -0.00013 0.00039 0.00013 0.00052 1.95981 D14 -2.24773 -0.00001 -0.00170 0.00547 0.00377 -2.24396 D15 -0.17891 0.00021 0.00086 0.00303 0.00389 -0.17502 D16 -0.01565 -0.00023 -0.00385 0.00038 -0.00346 -0.01911 D17 3.13019 -0.00001 -0.00434 0.00639 0.00205 3.13224 D18 -3.01906 -0.00011 -0.00018 -0.00154 -0.00171 -3.02078 D19 0.12677 0.00011 -0.00067 0.00447 0.00380 0.13057 D20 -0.00397 -0.00002 -0.00014 -0.00096 -0.00109 -0.00506 D21 3.13972 0.00001 -0.00555 0.00928 0.00373 -3.13974 D22 0.00169 -0.00010 -0.00200 0.00037 -0.00163 0.00007 D23 -3.13524 0.00001 0.00141 -0.00116 0.00026 -3.13498 D24 -0.00205 -0.00009 -0.00195 0.00056 -0.00138 -0.00343 D25 3.13337 -0.00005 -0.00175 0.00149 -0.00026 3.13311 D26 0.01332 0.00015 0.00242 -0.00002 0.00240 0.01572 D27 -3.13276 -0.00008 0.00294 -0.00638 -0.00343 -3.13620 D28 -0.00697 -0.00003 -0.00023 -0.00035 -0.00059 -0.00756 D29 3.14093 -0.00007 -0.00045 -0.00129 -0.00174 3.13919 D30 -0.94602 -0.00003 0.03068 -0.01610 0.01459 -0.93143 D31 1.20902 -0.00020 0.02414 -0.00886 0.01528 1.22430 D32 -3.02495 -0.00026 0.02554 -0.01130 0.01425 -3.01070 D33 -3.01709 -0.00004 0.03370 -0.01769 0.01601 -3.00108 D34 -0.86205 -0.00021 0.02717 -0.01046 0.01671 -0.84534 D35 1.18717 -0.00027 0.02857 -0.01289 0.01567 1.20285 D36 1.14488 0.00090 0.03226 -0.01220 0.02006 1.16494 D37 -2.98326 0.00073 0.02572 -0.00496 0.02075 -2.96251 D38 -0.93404 0.00067 0.02712 -0.00740 0.01972 -0.91432 D39 1.27582 0.00058 0.00890 -0.00686 0.00204 1.27786 D40 -0.80341 0.00047 0.00808 -0.00745 0.00063 -0.80278 D41 -2.91305 0.00031 0.00901 -0.01065 -0.00163 -2.91468 D42 -2.95316 -0.00048 0.00471 -0.00624 -0.00153 -2.95469 D43 1.25079 -0.00059 0.00389 -0.00682 -0.00294 1.24786 D44 -0.85884 -0.00075 0.00482 -0.01002 -0.00520 -0.86404 D45 -0.84576 0.00031 0.00658 -0.00521 0.00137 -0.84439 D46 -2.92500 0.00020 0.00576 -0.00580 -0.00004 -2.92504 D47 1.24855 0.00005 0.00669 -0.00899 -0.00230 1.24625 D48 -3.08202 0.00050 0.03167 0.03423 0.06590 -3.01612 D49 0.06441 0.00023 0.03231 0.02165 0.05397 0.11838 D50 1.14141 0.00085 0.03366 0.03045 0.06410 1.20551 D51 -1.99534 0.00058 0.03431 0.01787 0.05217 -1.94317 D52 -0.97394 0.00051 0.03168 0.03306 0.06474 -0.90920 D53 2.17249 0.00024 0.03233 0.02048 0.05281 2.22530 D54 1.11962 -0.00032 -0.00482 -0.00332 -0.00814 1.11148 D55 -0.98134 -0.00034 -0.00397 -0.00492 -0.00889 -0.99023 D56 -3.07423 -0.00032 -0.00612 -0.00118 -0.00730 -3.08154 D57 -1.05180 0.00011 0.00200 -0.01018 -0.00818 -1.05998 D58 3.13043 0.00009 0.00284 -0.01178 -0.00894 3.12149 D59 1.03754 0.00011 0.00069 -0.00804 -0.00735 1.03019 D60 -3.11809 0.00007 -0.00160 -0.00421 -0.00581 -3.12389 D61 1.06414 0.00005 -0.00075 -0.00581 -0.00656 1.05758 D62 -1.02876 0.00007 -0.00290 -0.00207 -0.00497 -1.03373 D63 1.86675 0.00001 -0.00163 0.00191 0.00028 1.86703 D64 -1.27708 -0.00002 0.00416 -0.00903 -0.00486 -1.28194 D65 -2.25081 -0.00003 -0.00817 0.01006 0.00189 -2.24892 D66 0.88855 -0.00006 -0.00238 -0.00088 -0.00326 0.88529 D67 -0.16666 -0.00003 -0.00282 0.00230 -0.00052 -0.16718 D68 2.97270 -0.00006 0.00297 -0.00864 -0.00567 2.96703 D69 0.00540 0.00029 0.00271 0.00096 0.00368 0.00908 D70 -3.14081 -0.00010 0.00107 -0.00648 -0.00539 3.13699 D71 -3.14083 0.00055 0.00208 0.01302 0.01509 -3.12574 D72 -0.00385 0.00017 0.00044 0.00558 0.00602 0.00217 D73 3.13827 0.00008 -0.00118 0.00628 0.00512 -3.13979 D74 0.00196 0.00029 0.00159 0.00777 0.00939 0.01135 D75 0.00126 -0.00017 -0.00057 -0.00560 -0.00618 -0.00491 D76 -3.13505 0.00004 0.00219 -0.00411 -0.00191 -3.13696 D77 3.14090 -0.00044 -0.00198 -0.00897 -0.01095 3.12995 D78 0.00012 -0.00035 -0.00110 -0.00765 -0.00876 -0.00864 D79 0.00386 -0.00006 -0.00037 -0.00163 -0.00199 0.00186 D80 -3.13693 0.00004 0.00051 -0.00031 0.00019 -3.13673 D81 0.00108 0.00007 0.00064 0.00180 0.00245 0.00353 D82 -3.14113 0.00011 0.00046 0.00285 0.00331 -3.13782 D83 3.13729 -0.00014 -0.00221 0.00032 -0.00186 3.13543 D84 -0.00492 -0.00010 -0.00239 0.00137 -0.00100 -0.00592 D85 0.00135 0.00017 0.00317 0.00038 0.00356 0.00491 D86 -3.12910 0.00010 0.00294 -0.00171 0.00123 -3.12787 D87 3.13789 0.00005 -0.00056 0.00208 0.00153 3.13942 D88 0.00744 -0.00003 -0.00079 -0.00001 -0.00080 0.00664 D89 -2.94934 -0.00007 -0.00183 0.00002 -0.00181 -2.95115 D90 0.19329 -0.00009 -0.00186 -0.00041 -0.00227 0.19102 D91 0.19750 0.00005 0.00203 -0.00173 0.00030 0.19780 D92 -2.94306 0.00004 0.00200 -0.00216 -0.00016 -2.94322 D93 3.14140 -0.00001 -0.00077 0.00114 0.00037 -3.14141 D94 -0.00126 -0.00005 0.00042 -0.00257 -0.00216 -0.00341 D95 -0.00101 -0.00010 -0.00166 -0.00018 -0.00184 -0.00284 D96 3.13952 -0.00015 -0.00046 -0.00390 -0.00436 3.13516 D97 3.13942 -0.00000 0.00065 -0.00127 -0.00062 3.13880 D98 -0.00110 0.00005 -0.00056 0.00248 0.00193 0.00083 D99 -0.00156 -0.00004 0.00082 -0.00229 -0.00147 -0.00303 D100 3.14110 0.00001 -0.00038 0.00146 0.00108 -3.14100 D101 -3.13236 -0.00001 0.00075 -0.00165 -0.00090 -3.13326 D102 0.02256 -0.00001 0.00215 -0.00394 -0.00178 0.02077 D103 0.00820 0.00000 0.00079 -0.00122 -0.00044 0.00776 D104 -3.12007 0.00000 0.00219 -0.00351 -0.00132 -3.12139 D105 3.13422 0.00001 -0.00101 0.00200 0.00099 3.13521 D106 -0.00450 0.00001 -0.00175 0.00319 0.00144 -0.00306 D107 -0.00636 -0.00000 -0.00105 0.00159 0.00054 -0.00583 D108 3.13811 -0.00000 -0.00179 0.00278 0.00099 3.13909 D109 -0.00448 -0.00000 0.00002 -0.00009 -0.00007 -0.00454 D110 -3.13956 0.00001 0.00047 -0.00061 -0.00014 -3.13970 D111 3.12395 -0.00000 -0.00139 0.00220 0.00082 3.12477 D112 -0.01113 0.00001 -0.00094 0.00168 0.00075 -0.01039 D113 0.00085 0.00001 0.00051 -0.00064 -0.00013 0.00072 D114 -3.13855 -0.00001 -0.00013 0.00004 -0.00009 -3.13865 D115 3.13952 0.00001 0.00126 -0.00183 -0.00057 3.13895 D116 0.00012 -0.00001 0.00061 -0.00115 -0.00054 -0.00042 D117 -0.00115 0.00000 -0.00056 0.00104 0.00048 -0.00067 D118 -3.14003 0.00002 -0.00002 0.00059 0.00057 -3.13945 D119 3.13397 -0.00000 -0.00099 0.00153 0.00054 3.13451 D120 -0.00491 0.00001 -0.00045 0.00108 0.00064 -0.00427 D121 0.00295 -0.00001 0.00030 -0.00068 -0.00038 0.00257 D122 -3.14136 -0.00002 -0.00025 -0.00023 -0.00047 3.14135 D123 -3.14081 0.00001 0.00094 -0.00136 -0.00042 -3.14123 D124 -0.00194 -0.00001 0.00039 -0.00091 -0.00051 -0.00245 Item Value Threshold Converged? Maximum Force 0.001659 0.000002 NO RMS Force 0.000379 0.000001 NO Maximum Displacement 0.273048 0.000006 NO RMS Displacement 0.044540 0.000004 NO Predicted change in Energy=-1.593833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763000 -1.563020 2.604367 2 9 0 -3.558822 -0.876331 1.752023 3 9 0 -6.950134 -0.982698 -1.470453 4 8 0 -0.790573 0.308241 -1.226356 5 7 0 -2.205319 1.999573 0.781633 6 7 0 1.570702 -1.035002 0.231837 7 7 0 -1.976702 2.746241 -0.319154 8 7 0 -3.823511 3.467629 0.748052 9 7 0 8.705712 0.795407 -1.711484 10 6 0 -1.510005 -0.183770 -0.120738 11 6 0 -0.866163 -1.542116 0.284669 12 6 0 -1.396146 0.825138 1.047275 13 6 0 -2.980866 -0.402985 -0.489703 14 6 0 -0.783331 -2.496397 -0.909983 15 6 0 0.500733 -1.351946 0.892059 16 6 0 -3.939456 -0.744831 0.462152 17 6 0 -3.428153 -0.260222 -1.804587 18 6 0 2.671938 -0.934385 1.059927 19 6 0 -5.276972 -0.945859 0.169456 20 6 0 -4.761808 -0.454438 -2.152639 21 6 0 -3.315242 2.432466 1.397566 22 6 0 2.420516 -1.183490 2.381519 23 6 0 -5.660913 -0.794820 -1.154612 24 6 0 3.977257 -0.572033 0.475698 25 6 0 -2.971679 3.615892 -0.296777 26 6 0 5.160579 -0.675745 1.219976 27 6 0 4.039664 -0.114409 -0.847842 28 6 0 6.379044 -0.322821 0.662462 29 6 0 5.253200 0.239467 -1.417188 30 6 0 6.425779 0.136615 -0.660039 31 6 0 7.687307 0.501634 -1.244454 32 1 0 -1.514965 -1.975335 1.052089 33 1 0 -0.351854 1.131987 1.143687 34 1 0 -1.737642 0.395703 1.989048 35 1 0 -0.124169 -2.081395 -1.673199 36 1 0 -1.773314 -2.655289 -1.343116 37 1 0 -0.385720 -3.461049 -0.588055 38 1 0 -1.029861 1.244793 -1.340225 39 1 0 -2.704297 0.000912 -2.567338 40 1 0 -5.987010 -1.206316 0.944377 41 1 0 -5.105558 -0.346370 -3.174334 42 1 0 -3.696546 1.974890 2.299961 43 1 0 3.101096 -1.158322 3.219913 44 1 0 -3.078715 4.378701 -1.054717 45 1 0 5.136107 -1.045263 2.239129 46 1 0 3.124176 -0.037337 -1.421747 47 1 0 7.292129 -0.406188 1.240950 48 1 0 5.298106 0.595708 -2.440308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458271 0.000000 3 F 8.742618 4.679387 0.000000 4 O 4.537581 4.235228 6.298119 0.000000 5 N 4.982504 3.323319 6.039793 2.982303 0.000000 6 N 2.561267 5.352397 8.689371 3.083220 4.875373 7 N 5.884103 4.462723 6.321827 2.858979 1.349633 8 N 7.056161 4.466319 5.873920 4.804033 2.185145 9 N 9.342132 12.853381 15.758340 9.521140 11.256831 10 C 3.807241 2.860861 5.661715 1.407853 2.462666 11 C 2.834715 3.137963 6.356737 2.390132 3.818884 12 C 3.576276 2.840569 6.360346 2.409004 1.450732 13 C 4.993544 2.362928 4.129531 2.417826 2.826669 14 C 3.951328 4.173038 6.374548 2.822434 5.009726 15 C 1.745089 4.176809 7.825166 2.985193 4.309013 16 C 5.231789 1.351274 3.585488 3.724981 3.262063 17 C 6.221087 3.611944 3.610812 2.759408 3.645618 18 C 2.534665 6.269350 9.949343 4.331304 5.698526 19 C 6.541478 2.336962 2.343102 4.863006 4.299463 20 C 7.374386 4.107500 2.352277 4.148540 4.600843 21 C 5.835438 3.336631 5.753374 4.215597 1.341156 22 C 1.714953 6.020223 10.133463 5.055008 5.838653 23 C 7.482427 3.588030 1.340576 4.994207 4.847557 24 C 3.980545 7.649450 11.106936 5.138489 6.703059 25 C 7.013244 4.972161 6.192951 4.069631 2.088722 26 C 4.694944 8.737921 12.409754 6.509145 7.848944 27 C 4.975214 8.067021 11.041614 4.863445 6.791460 28 C 6.070341 10.012726 13.514871 7.441053 8.893762 29 C 6.291563 9.430835 12.264497 6.047176 7.972597 30 C 6.753678 10.321645 13.447106 7.240573 8.946781 31 C 8.186712 11.719773 14.714245 8.480105 10.208472 32 H 2.787238 2.423854 6.073682 3.306172 4.043467 33 H 3.261832 3.832501 7.405601 2.547182 2.078250 34 H 3.235494 2.234043 6.406107 3.353120 2.061304 35 H 4.399245 4.998117 6.916795 2.520739 5.197277 36 H 4.817527 3.991568 5.441805 3.124408 5.135068 37 H 3.887626 4.714373 7.071943 3.844331 5.916534 38 H 5.163136 4.522921 6.326793 0.973322 2.540409 39 H 6.419857 4.489615 4.494193 2.356910 3.931823 40 H 6.960276 2.580171 2.609409 5.831717 4.960383 41 H 8.325478 5.190592 2.590480 4.779354 5.437325 42 H 5.700616 2.906658 5.792165 4.863878 2.128306 43 H 2.451402 6.825594 11.093133 6.088120 6.638942 44 H 7.965659 5.976927 6.626109 4.672655 3.129737 45 H 4.418771 8.710201 12.642868 6.997648 8.080337 46 H 4.910444 7.445750 10.118686 3.934827 6.116160 47 H 6.769542 10.873149 14.509519 8.481042 9.808169 48 H 7.118711 9.908971 12.387549 6.215169 8.285718 6 7 8 9 10 6 N 0.000000 7 N 5.213968 0.000000 8 N 7.045402 2.251673 0.000000 9 N 7.618088 10.947982 13.044981 0.000000 10 C 3.215534 2.973573 4.409061 10.385093 0.000000 11 C 2.489631 4.470784 5.835939 10.053329 1.556918 12 C 3.595449 2.427923 3.600610 10.471828 1.547616 13 C 4.651541 3.309842 4.150150 11.811224 1.532195 14 C 2.996814 5.409109 6.896475 10.075729 2.549354 15 C 1.296604 4.939621 6.476737 8.871936 2.536427 16 C 5.522598 4.080493 4.223742 12.922744 2.560621 17 C 5.453060 3.654044 4.535321 12.180054 2.553524 18 C 1.381514 6.087588 7.852761 6.861438 4.409767 19 C 6.848538 4.976155 4.682541 14.215674 3.854222 20 C 6.791425 4.621993 4.967596 13.532584 3.843970 21 C 6.103663 2.199379 1.323544 12.523957 3.522615 22 C 2.316326 6.486289 7.955438 7.757088 4.765472 23 C 7.367237 5.177887 5.016438 14.465091 4.321147 24 C 2.462786 6.862387 8.788915 5.386274 5.533221 25 C 6.522535 1.321655 1.356196 12.096197 4.074912 26 C 3.740682 8.063479 9.904753 4.829671 6.821748 27 C 2.847626 6.682776 8.786774 4.831733 5.597529 28 C 4.879835 8.955512 10.884253 3.507056 7.929050 29 C 4.231353 7.730530 9.874005 3.509347 6.899338 30 C 5.073451 8.805001 10.868593 2.595697 7.960538 31 C 6.477156 9.964313 12.052641 1.158261 9.291021 32 H 3.328420 4.938298 5.920108 10.944249 2.141320 33 H 3.037027 2.717692 4.202874 9.502883 2.161320 34 H 4.009968 3.303025 3.915055 11.086809 2.199728 35 H 2.756208 5.345221 7.095016 9.286778 2.816320 36 H 4.035870 5.501490 6.787224 11.038705 2.769828 37 H 3.222656 6.413578 7.849214 10.101171 3.496135 38 H 3.798917 2.047789 4.135986 9.753008 1.938680 39 H 5.213838 3.622231 4.925705 11.469613 2.728789 40 H 7.593160 5.770770 5.154127 15.064415 4.714196 41 H 7.526530 5.244619 5.619194 13.935378 4.720051 42 H 6.409406 3.226857 2.157037 13.088120 3.911592 43 H 3.359452 7.318103 8.686754 7.716700 5.776847 44 H 7.251240 2.102478 2.152847 12.334669 4.914195 45 H 4.091630 8.456498 10.142201 5.633604 7.105065 46 H 2.478499 5.914641 8.078562 5.650748 4.815569 47 H 5.843668 9.913777 11.781633 3.486963 8.909615 48 H 4.867557 7.876987 10.080549 3.490393 7.234526 11 12 13 14 15 11 C 0.000000 12 C 2.542901 0.000000 13 C 2.523736 2.526248 0.000000 14 C 1.531244 3.903716 3.064011 0.000000 15 C 1.507810 2.891702 3.864107 2.491174 0.000000 16 C 3.179984 3.045587 1.393478 3.861588 4.502076 17 C 3.545708 3.666085 1.396197 3.577133 4.888754 18 C 3.672672 4.432313 5.885400 4.273092 2.217356 19 C 4.452419 4.355204 2.449756 4.874645 5.836860 20 C 4.722242 4.817099 2.437161 4.641343 6.145734 21 C 4.799358 2.527674 3.422481 6.002420 5.398053 22 C 3.915054 4.514610 6.166687 4.777274 2.435659 23 C 5.061582 5.065650 2.788959 5.171655 6.516528 24 C 4.943305 5.581420 7.026809 5.318504 3.587177 25 C 5.601457 3.475210 4.023516 6.521116 6.176600 26 C 6.160114 6.728530 8.323492 6.571268 4.720057 27 C 5.233361 5.832860 7.035580 5.379499 4.133133 28 C 7.356794 7.868892 9.430897 7.648309 5.972131 29 C 6.596739 7.115504 8.311006 6.646948 5.518258 30 C 7.542083 8.035639 9.423648 7.678964 6.303252 31 C 8.926196 9.373676 10.733029 8.991761 7.723166 32 H 1.094329 2.802997 2.645425 2.157898 2.115954 33 H 2.855391 1.092702 3.454824 4.191528 2.638209 34 H 2.723881 1.089941 2.885779 4.204680 3.044336 35 H 2.162088 4.179336 3.518301 1.090513 2.739187 36 H 2.170659 4.239057 2.694321 1.092208 3.444706 37 H 2.162123 4.697517 4.012008 1.091919 2.724858 38 H 3.230161 2.451619 2.691650 3.773908 3.750849 39 H 3.727414 3.931417 2.134523 3.559984 4.906106 40 H 5.174076 5.021297 3.426198 5.672851 6.489589 41 H 5.600623 5.740570 3.424144 5.332123 6.998374 42 H 4.943865 2.860592 3.734798 6.227597 5.537795 43 H 4.949959 5.373980 7.163941 5.825398 3.495466 44 H 6.461070 4.458387 4.815947 7.249601 7.031551 45 H 6.331983 6.898496 8.587449 6.860207 4.836873 46 H 4.593367 5.222380 6.186594 4.645158 3.736891 47 H 8.292318 8.777232 10.417754 8.614438 6.865803 48 H 7.070643 7.551747 8.564089 6.991915 6.157338 16 17 18 19 20 16 C 0.000000 17 C 2.373685 0.000000 18 C 6.641070 6.772818 0.000000 19 C 1.383847 2.790174 7.998640 0.000000 20 C 2.756396 1.391939 8.112430 2.428788 0.000000 21 C 3.370439 4.185344 6.877210 4.095085 4.799033 22 C 6.657750 7.251402 1.368164 8.012553 8.525015 23 C 2.362168 2.386101 8.623229 1.386860 1.385751 24 C 7.918610 7.754807 1.475289 9.266837 9.126513 25 C 4.530835 4.184031 7.375370 5.132379 4.818336 26 C 9.131796 9.115205 2.507158 10.493761 10.482236 27 C 8.110480 7.530267 2.486488 9.408821 8.904158 28 C 10.329068 10.112930 3.778176 11.683061 11.491766 29 C 9.434283 8.704348 3.765228 10.714801 10.065922 30 C 10.462999 9.928114 4.265752 11.781943 11.302181 31 C 11.817267 11.155610 5.703179 13.121239 12.518760 32 H 2.782144 3.842200 4.314371 3.998944 4.808887 33 H 4.105829 4.482654 3.663363 5.433540 5.729765 34 H 2.912081 4.204728 4.698595 4.199710 5.198258 35 H 4.571930 3.774951 4.074779 5.588935 4.938072 36 H 3.406026 2.947507 5.338202 4.181583 3.798706 37 H 4.594542 4.580572 4.295248 5.551968 5.535140 38 H 3.958903 2.869235 4.920657 5.011591 4.180291 39 H 3.355526 1.083488 6.552537 3.873637 2.147713 40 H 2.153599 3.872938 8.663988 1.082818 3.414374 41 H 3.839608 2.167328 8.874918 3.401426 1.083376 42 H 3.291417 4.681353 7.110496 3.945576 5.182862 43 H 7.572688 8.287538 2.213563 8.918658 9.549085 44 H 5.412241 4.712114 8.109909 5.889132 5.234259 45 H 9.252770 9.503393 2.734033 10.617233 10.844603 46 H 7.344694 6.567288 2.677297 8.598641 7.930758 47 H 11.263646 11.145450 4.653808 12.626229 12.522627 48 H 9.775166 8.791152 4.635686 11.000889 10.118667 21 22 23 24 25 21 C 0.000000 22 C 6.851439 0.000000 23 C 4.736155 8.829767 0.000000 24 C 7.940869 2.535641 9.777621 0.000000 25 C 2.095073 7.699551 5.236625 8.150039 0.000000 26 C 9.029510 3.019095 11.079600 1.401769 9.319458 27 C 8.100807 3.767407 9.729248 1.401811 7.961014 28 C 10.105006 4.400665 12.185446 2.421893 10.191643 29 C 9.281718 4.947635 10.966156 2.422722 8.961261 30 C 10.217248 5.199604 12.132613 2.790580 10.027439 31 C 11.478871 6.612595 13.411333 4.228021 11.144984 32 H 4.773789 4.228760 4.842730 5.697893 5.933234 33 H 3.246131 3.818337 6.097613 4.700116 3.886927 34 H 2.643308 4.465216 5.166431 5.990560 4.137325 35 H 6.323566 4.870564 5.707867 4.870074 6.516282 36 H 5.981148 5.798906 4.313966 6.380996 6.469823 37 H 6.874468 4.677671 5.937796 5.339808 7.540233 38 H 3.758861 5.626103 5.063706 5.627580 3.237522 39 H 4.691074 7.222029 3.372026 7.364204 4.277267 40 H 4.537010 8.529501 2.163660 9.995429 5.821200 41 H 5.641757 9.392020 2.142149 9.791383 5.341656 42 H 1.081242 6.884799 4.843976 8.288667 3.156163 43 H 7.575229 1.080152 9.800072 2.939746 8.487568 44 H 3.139661 8.543256 5.782997 8.754352 1.080652 45 H 9.177588 2.722832 11.320593 2.162537 9.689858 46 H 7.450809 4.034060 8.821731 2.148009 7.195212 47 H 10.981749 5.063370 13.178432 3.406097 11.130475 48 H 9.606910 5.890339 11.121451 3.407544 9.061212 26 27 28 29 30 26 C 0.000000 27 C 2.418144 0.000000 28 C 1.385653 2.792338 0.000000 29 C 2.792996 1.386381 2.430768 0.000000 30 C 2.407305 2.406621 1.400812 1.399569 0.000000 31 C 3.720752 3.720499 2.455119 2.454271 1.437440 32 H 6.802941 6.158465 8.074527 7.537290 8.393278 33 H 5.801778 4.980474 6.903117 6.226661 7.083819 34 H 7.023170 6.456425 8.255706 7.778093 8.586397 35 H 6.186669 4.678435 7.130194 5.862426 6.989125 36 H 7.652902 6.363339 8.713420 7.599803 8.688294 37 H 6.464389 5.554414 7.561369 6.795492 7.703563 38 H 6.968833 5.271618 7.833264 6.363447 7.568175 39 H 8.755449 6.960674 9.645905 8.043726 9.328156 40 H 11.163611 10.243950 12.400779 11.576252 12.587889 41 H 11.171929 9.439356 12.108576 10.523053 11.812141 42 H 9.308109 8.609459 10.463192 9.845143 10.705247 43 H 2.911030 4.303173 4.240702 5.299818 5.271091 44 H 9.930137 8.420342 10.700571 9.310503 10.415684 45 H 1.084350 3.405593 2.133704 3.877228 3.386039 46 H 3.396057 1.083247 3.875512 2.146948 3.392792 47 H 2.148630 3.876431 1.084124 3.411715 2.158462 48 H 3.877266 2.150323 3.411642 1.084296 2.156796 31 32 33 34 35 31 C 0.000000 32 H 9.802617 0.000000 33 H 8.410034 3.319137 0.000000 34 H 9.964759 2.559159 1.782459 0.000000 35 H 8.238630 3.061496 4.279313 4.706524 0.000000 36 H 9.973929 2.503216 4.748495 4.518090 1.777074 37 H 9.017067 2.484475 4.908774 4.831531 1.774652 38 H 8.749313 4.040757 2.577254 3.507987 3.463334 39 H 10.487430 4.291889 4.537073 4.674498 3.434029 40 H 13.953316 4.538963 6.104292 4.659929 6.479999 41 H 12.965375 5.780011 6.590034 6.209190 5.484337 42 H 12.013554 4.681960 3.637914 2.535312 6.708303 43 H 6.612061 5.164784 4.634554 5.229092 5.932701 44 H 11.444426 6.874425 4.775972 5.189148 7.130548 45 H 4.586596 6.819886 6.004841 7.027612 6.637045 46 H 4.598270 5.603332 4.475663 5.954689 3.846186 47 H 2.675357 8.947782 7.797815 9.096123 8.142485 48 H 2.673425 8.076202 6.712277 8.316306 6.095605 36 37 38 39 40 36 H 0.000000 37 H 1.773354 0.000000 38 H 3.970311 4.808911 0.000000 39 H 3.069341 4.612866 2.420079 0.000000 40 H 5.008730 6.229496 5.983366 4.956384 0.000000 41 H 4.448405 6.218273 4.744161 2.501020 4.298865 42 H 6.197530 6.989394 4.571127 5.345254 4.147759 43 H 6.842662 5.653412 6.605651 8.278809 9.368781 44 H 7.159907 8.302510 3.755090 4.646854 6.606586 45 H 7.947626 6.657294 7.488343 9.255730 11.199377 46 H 5.553852 4.973552 4.348164 5.940113 9.485714 47 H 9.691136 8.463262 8.868130 10.705014 13.306529 48 H 7.859885 7.224541 6.455591 8.025483 11.918776 41 42 43 44 45 41 H 0.000000 42 H 6.110766 0.000000 43 H 10.435268 7.541304 0.000000 44 H 5.561220 4.172995 9.333871 0.000000 45 H 11.605417 9.334922 2.261855 10.380371 0.000000 46 H 8.419951 8.026358 4.775159 7.623121 4.297184 47 H 13.160583 11.293450 4.695398 11.649878 2.460328 48 H 10.471987 10.260412 6.319935 9.295269 4.961467 46 47 48 46 H 0.000000 47 H 4.959621 0.000000 48 H 2.482777 4.304833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901251 0.0616759 0.0597189 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.0875396247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.002525 0.008281 0.005580 Rot= 1.000000 -0.000418 -0.000175 0.000461 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2467 957. Error on total polarization charges = 0.01056 SCF Done: E(RM062X) = -1794.88224539 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000319248 -0.000016500 -0.000029981 2 9 -0.000466683 -0.000956531 0.000275565 3 9 0.000168453 -0.000044465 0.000079267 4 8 -0.000002225 -0.000820441 0.000442052 5 7 0.000397245 0.000438513 -0.000455552 6 7 0.000251313 0.000155468 0.000237122 7 7 0.000613430 -0.000582884 -0.000276744 8 7 -0.000581553 0.000292205 0.000326393 9 7 -0.000500447 -0.000108511 0.000052990 10 6 -0.000111122 0.000006565 0.000021703 11 6 0.000018560 0.000669096 -0.000747071 12 6 0.000845905 0.000246977 0.000087715 13 6 0.000010976 0.000339541 -0.000520356 14 6 0.000066758 0.000218648 0.000156821 15 6 0.000531041 -0.000092452 0.000049243 16 6 -0.000096429 0.000061353 -0.000391963 17 6 0.000357456 -0.000427213 0.000476821 18 6 -0.000335851 -0.000007045 -0.000590605 19 6 -0.000133751 -0.000010510 -0.000165158 20 6 -0.000219708 -0.000110141 0.000188314 21 6 0.000078171 0.001252791 -0.001142324 22 6 0.000012765 -0.000064550 0.000154187 23 6 -0.000075577 0.000107912 -0.000106196 24 6 -0.000007142 0.000133545 -0.000338057 25 6 -0.000463348 -0.001149465 0.001722267 26 6 -0.000280693 0.000163999 -0.000483259 27 6 -0.000286356 -0.000335906 0.000834181 28 6 -0.000240437 0.000153151 -0.000523327 29 6 0.000350036 -0.000117196 0.000567556 30 6 -0.000054783 -0.000038280 0.000015231 31 6 0.000966747 0.000185348 -0.000031306 32 1 -0.000538614 -0.000112701 0.000387506 33 1 0.000032657 0.000048854 -0.000231275 34 1 0.000437007 0.000345881 -0.000279191 35 1 0.000029868 0.000124105 0.000072158 36 1 -0.000123924 0.000040696 0.000019896 37 1 0.000085134 -0.000051696 -0.000004126 38 1 -0.000190654 0.000011038 0.000150596 39 1 0.000280068 0.000100868 0.000041073 40 1 0.000034166 0.000038120 -0.000104726 41 1 0.000002284 0.000018306 0.000139324 42 1 -0.000178646 0.000061313 -0.000135715 43 1 -0.000150207 0.000043876 -0.000110945 44 1 -0.000045765 -0.000082130 0.000175325 45 1 -0.000040823 -0.000078389 0.000050026 46 1 -0.000315182 -0.000088417 0.000028185 47 1 0.000075144 0.000064159 -0.000183665 48 1 0.000113985 -0.000026903 0.000100023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722267 RMS 0.000376460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312522 RMS 0.000404252 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= -3.55D-05 DEPred=-1.59D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.60D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00266 0.00356 0.00674 0.00710 Eigenvalues --- 0.01039 0.01099 0.01236 0.01454 0.01553 Eigenvalues --- 0.01576 0.01615 0.01698 0.01728 0.01788 Eigenvalues --- 0.01998 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02174 0.02183 0.02185 0.02191 0.02202 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02302 0.02373 0.02474 Eigenvalues --- 0.02520 0.02565 0.02654 0.03856 0.04476 Eigenvalues --- 0.04774 0.05210 0.05429 0.05641 0.05706 Eigenvalues --- 0.05784 0.06400 0.07265 0.09059 0.12619 Eigenvalues --- 0.13497 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16109 0.16823 Eigenvalues --- 0.16879 0.18100 0.18937 0.21422 0.22045 Eigenvalues --- 0.22278 0.22496 0.23305 0.23636 0.23840 Eigenvalues --- 0.23868 0.24330 0.24629 0.24715 0.24853 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26286 0.27156 0.28998 0.29146 0.29319 Eigenvalues --- 0.29713 0.31252 0.32022 0.32732 0.34308 Eigenvalues --- 0.34453 0.34524 0.34572 0.34778 0.35199 Eigenvalues --- 0.35288 0.35366 0.35471 0.35482 0.35543 Eigenvalues --- 0.35607 0.35674 0.35746 0.35854 0.36004 Eigenvalues --- 0.36116 0.38049 0.39833 0.41865 0.42455 Eigenvalues --- 0.42777 0.43107 0.44719 0.45623 0.46060 Eigenvalues --- 0.46715 0.46897 0.47358 0.47382 0.47686 Eigenvalues --- 0.47754 0.48195 0.48509 0.49795 0.51999 Eigenvalues --- 0.52704 0.53106 0.55261 0.56397 0.60016 Eigenvalues --- 0.61275 0.65187 1.29319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.99429488D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58675 0.36843 0.04483 Iteration 1 RMS(Cart)= 0.02234756 RMS(Int)= 0.00016930 Iteration 2 RMS(Cart)= 0.00035106 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29774 -0.00020 0.00105 -0.00172 -0.00067 3.29707 R2 3.24079 0.00008 0.00093 -0.00116 -0.00024 3.24055 R3 2.55354 0.00022 0.00088 -0.00106 -0.00018 2.55336 R4 2.53332 -0.00017 -0.00121 0.00156 0.00035 2.53367 R5 2.66046 -0.00085 -0.00091 0.00038 -0.00052 2.65993 R6 1.83931 0.00004 -0.00002 0.00007 0.00005 1.83936 R7 2.55044 -0.00098 -0.00004 -0.00078 -0.00081 2.54962 R8 2.74149 0.00026 -0.00068 0.00122 0.00054 2.74202 R9 2.53442 0.00055 0.00075 -0.00056 0.00019 2.53461 R10 2.45023 -0.00038 -0.00104 0.00120 0.00015 2.45038 R11 2.61068 -0.00079 -0.00041 -0.00018 -0.00059 2.61009 R12 2.49757 0.00046 0.00011 0.00021 0.00032 2.49789 R13 2.50114 -0.00109 -0.00114 0.00071 -0.00043 2.50071 R14 2.56284 -0.00070 -0.00042 -0.00005 -0.00047 2.56237 R15 2.18880 -0.00049 -0.00024 0.00017 -0.00007 2.18873 R16 2.94215 -0.00106 0.00044 -0.00236 -0.00192 2.94022 R17 2.92457 0.00048 0.00057 -0.00049 0.00008 2.92465 R18 2.89543 0.00028 -0.00020 0.00065 0.00045 2.89588 R19 2.89363 -0.00040 -0.00014 -0.00034 -0.00048 2.89315 R20 2.84935 -0.00029 -0.00016 -0.00027 -0.00043 2.84892 R21 2.06798 0.00064 0.00067 -0.00031 0.00036 2.06835 R22 2.06491 0.00002 0.00011 -0.00010 0.00000 2.06491 R23 2.05969 -0.00052 -0.00013 -0.00024 -0.00037 2.05932 R24 2.63329 0.00073 -0.00032 0.00106 0.00074 2.63403 R25 2.63843 -0.00063 -0.00023 -0.00022 -0.00046 2.63797 R26 2.06077 0.00001 -0.00018 0.00032 0.00014 2.06091 R27 2.06397 0.00010 0.00014 -0.00011 0.00003 2.06400 R28 2.06343 0.00008 0.00004 0.00004 0.00008 2.06351 R29 2.61509 0.00015 -0.00016 0.00038 0.00022 2.61531 R30 2.63038 0.00006 -0.00021 0.00034 0.00012 2.63051 R31 2.04750 0.00018 0.00015 -0.00004 0.00011 2.04760 R32 2.58546 0.00022 -0.00013 0.00039 0.00026 2.58571 R33 2.78789 -0.00026 -0.00003 -0.00031 -0.00034 2.78755 R34 2.62078 -0.00034 0.00015 -0.00054 -0.00039 2.62040 R35 2.04623 -0.00011 -0.00007 -0.00004 -0.00011 2.04612 R36 2.61869 -0.00043 0.00007 -0.00050 -0.00043 2.61826 R37 2.04728 -0.00013 -0.00002 -0.00013 -0.00015 2.04713 R38 2.04325 -0.00008 0.00005 -0.00019 -0.00013 2.04312 R39 2.04119 -0.00018 -0.00012 -0.00006 -0.00018 2.04101 R40 2.64896 -0.00036 -0.00053 0.00039 -0.00014 2.64882 R41 2.64904 -0.00100 -0.00029 -0.00059 -0.00087 2.64816 R42 2.04214 -0.00017 -0.00005 -0.00017 -0.00022 2.04192 R43 2.61850 0.00022 -0.00008 0.00033 0.00024 2.61875 R44 2.04912 0.00008 0.00026 -0.00027 -0.00001 2.04911 R45 2.61988 0.00043 -0.00000 0.00040 0.00040 2.62028 R46 2.04704 0.00024 0.00016 0.00009 0.00025 2.04729 R47 2.64715 -0.00066 -0.00029 -0.00023 -0.00052 2.64663 R48 2.04870 -0.00004 0.00007 -0.00015 -0.00008 2.04862 R49 2.64480 -0.00031 -0.00024 0.00004 -0.00021 2.64460 R50 2.04902 -0.00010 0.00008 -0.00024 -0.00016 2.04886 R51 2.71637 0.00042 0.00031 0.00003 0.00034 2.71671 A1 1.56178 -0.00035 -0.00054 0.00023 -0.00031 1.56147 A2 1.87813 -0.00043 0.00038 -0.00172 -0.00134 1.87679 A3 2.09756 0.00027 -0.00025 0.00067 0.00042 2.09798 A4 1.91367 -0.00015 -0.00046 0.00039 -0.00006 1.91360 A5 2.26375 -0.00012 0.00076 -0.00129 -0.00053 2.26322 A6 1.95022 -0.00006 0.00071 -0.00129 -0.00058 1.94964 A7 1.79538 -0.00090 0.00008 -0.00186 -0.00178 1.79360 A8 1.79504 -0.00116 0.00034 -0.00313 -0.00279 1.79224 A9 1.87347 0.00033 0.00098 -0.00351 -0.00253 1.87094 A10 1.90421 -0.00065 -0.00029 -0.00174 -0.00204 1.90218 A11 1.92991 -0.00043 -0.00120 0.00033 -0.00086 1.92905 A12 1.91965 -0.00011 0.00024 0.00047 0.00070 1.92035 A13 1.91226 -0.00070 -0.00226 0.00312 0.00086 1.91311 A14 1.92372 0.00153 0.00249 0.00120 0.00369 1.92740 A15 1.94222 -0.00010 -0.00089 0.00063 -0.00026 1.94196 A16 1.94953 0.00002 0.00018 -0.00098 -0.00080 1.94873 A17 1.85752 -0.00005 -0.00062 0.00105 0.00043 1.85795 A18 1.92180 -0.00005 -0.00021 -0.00025 -0.00046 1.92134 A19 1.90973 0.00011 0.00093 -0.00030 0.00064 1.91036 A20 1.88064 0.00008 0.00067 -0.00013 0.00054 1.88118 A21 1.92679 0.00053 0.00095 -0.00055 0.00041 1.92719 A22 1.89851 -0.00001 -0.00004 0.00032 0.00027 1.89878 A23 1.87803 -0.00035 0.00051 -0.00125 -0.00074 1.87728 A24 1.89649 -0.00040 -0.00167 0.00124 -0.00044 1.89606 A25 1.95219 0.00018 0.00036 0.00026 0.00062 1.95281 A26 1.91117 0.00004 -0.00009 -0.00003 -0.00012 1.91105 A27 2.13055 0.00231 0.00148 0.00107 0.00256 2.13311 A28 2.11729 -0.00199 -0.00139 -0.00075 -0.00214 2.11515 A29 2.03532 -0.00032 -0.00008 -0.00032 -0.00040 2.03492 A30 1.91937 -0.00021 -0.00180 0.00191 0.00012 1.91949 A31 1.92946 -0.00009 -0.00004 -0.00011 -0.00015 1.92931 A32 1.91798 0.00008 0.00040 -0.00029 0.00011 1.91809 A33 1.90255 0.00012 0.00065 -0.00073 -0.00008 1.90247 A34 1.89910 0.00005 0.00034 -0.00046 -0.00012 1.89898 A35 1.89490 0.00005 0.00047 -0.00036 0.00012 1.89501 A36 1.98797 0.00038 -0.00007 0.00073 0.00066 1.98863 A37 2.11326 -0.00004 0.00070 -0.00109 -0.00038 2.11288 A38 2.18193 -0.00034 -0.00062 0.00034 -0.00028 2.18166 A39 2.07389 0.00102 0.00021 0.00118 0.00139 2.07528 A40 2.04881 -0.00082 -0.00018 -0.00097 -0.00115 2.04766 A41 2.16041 -0.00019 -0.00000 -0.00020 -0.00020 2.16021 A42 2.12723 0.00033 0.00002 0.00045 0.00047 2.12770 A43 2.06416 -0.00040 -0.00164 0.00160 -0.00003 2.06413 A44 2.09175 0.00007 0.00162 -0.00205 -0.00043 2.09132 A45 2.00343 0.00003 -0.00028 0.00044 0.00017 2.00359 A46 2.07808 -0.00049 -0.00078 0.00016 -0.00061 2.07747 A47 2.20166 0.00046 0.00106 -0.00062 0.00043 2.20210 A48 2.04169 0.00021 0.00041 -0.00019 0.00022 2.04191 A49 2.11455 -0.00006 0.00020 -0.00034 -0.00014 2.11441 A50 2.12694 -0.00015 -0.00061 0.00053 -0.00008 2.12686 A51 2.06672 0.00007 0.00041 -0.00052 -0.00011 2.06661 A52 2.12457 -0.00000 0.00046 -0.00057 -0.00011 2.12446 A53 2.09190 -0.00007 -0.00087 0.00109 0.00022 2.09212 A54 1.92291 0.00089 0.00015 0.00159 0.00175 1.92466 A55 2.13951 -0.00026 -0.00013 -0.00018 -0.00030 2.13920 A56 2.22072 -0.00062 -0.00001 -0.00145 -0.00145 2.21927 A57 1.92136 0.00001 0.00018 -0.00014 0.00005 1.92141 A58 2.10979 -0.00004 0.00061 -0.00103 -0.00041 2.10938 A59 2.25200 0.00003 -0.00080 0.00117 0.00037 2.25237 A60 2.06679 -0.00001 0.00029 -0.00037 -0.00008 2.06671 A61 2.08141 0.00012 0.00047 -0.00041 0.00006 2.08146 A62 2.13498 -0.00011 -0.00076 0.00079 0.00003 2.13501 A63 2.11586 0.00056 0.00070 0.00009 0.00079 2.11665 A64 2.08687 -0.00043 -0.00078 0.00029 -0.00049 2.08638 A65 2.08046 -0.00013 0.00008 -0.00038 -0.00030 2.08016 A66 1.99760 0.00132 -0.00010 0.00295 0.00286 2.00045 A67 2.12605 -0.00057 0.00018 -0.00140 -0.00123 2.12483 A68 2.15952 -0.00075 -0.00008 -0.00154 -0.00163 2.15789 A69 2.10579 0.00014 0.00003 0.00019 0.00023 2.10602 A70 2.10040 -0.00012 -0.00048 0.00042 -0.00006 2.10034 A71 2.07693 -0.00002 0.00044 -0.00061 -0.00017 2.07676 A72 2.10602 -0.00006 -0.00053 0.00061 0.00008 2.10610 A73 2.07810 -0.00019 -0.00104 0.00089 -0.00014 2.07795 A74 2.09906 0.00025 0.00157 -0.00150 0.00007 2.09913 A75 2.08602 0.00018 0.00044 -0.00028 0.00016 2.08618 A76 2.10173 0.00012 0.00065 -0.00051 0.00015 2.10187 A77 2.09542 -0.00030 -0.00109 0.00078 -0.00031 2.09512 A78 2.08568 0.00035 0.00090 -0.00057 0.00033 2.08601 A79 2.10321 -0.00005 0.00021 -0.00029 -0.00009 2.10312 A80 2.09429 -0.00030 -0.00110 0.00086 -0.00024 2.09405 A81 2.10237 -0.00048 -0.00092 0.00043 -0.00049 2.10188 A82 2.09025 0.00011 0.00016 0.00002 0.00018 2.09043 A83 2.09056 0.00037 0.00077 -0.00046 0.00031 2.09087 A84 3.13790 0.00034 0.00224 0.00388 0.00612 3.14402 A85 3.14085 0.00005 0.00057 0.00001 0.00058 3.14143 D1 0.00667 -0.00001 -0.00096 0.00140 0.00043 0.00710 D2 -3.14154 0.00005 0.00134 -0.00001 0.00133 -3.14021 D3 -0.00622 -0.00000 0.00119 -0.00232 -0.00113 -0.00735 D4 3.12739 -0.00003 0.00032 -0.00138 -0.00105 3.12634 D5 -2.89126 -0.00023 0.00206 -0.00258 -0.00053 -2.89178 D6 -0.81167 -0.00053 0.00274 -0.00499 -0.00225 -0.81392 D7 1.30682 0.00067 0.00488 -0.00442 0.00046 1.30728 D8 3.03040 -0.00002 -0.00043 0.00072 0.00029 3.03068 D9 0.01326 0.00002 -0.00092 0.00255 0.00163 0.01488 D10 -1.02924 0.00025 -0.00066 0.00477 0.00411 -1.02513 D11 1.05018 0.00007 -0.00217 0.00616 0.00399 1.05417 D12 3.11911 -0.00008 -0.00202 0.00560 0.00358 3.12269 D13 1.95981 0.00020 -0.00018 0.00271 0.00253 1.96233 D14 -2.24396 0.00003 -0.00169 0.00409 0.00240 -2.24155 D15 -0.17502 -0.00013 -0.00154 0.00353 0.00199 -0.17303 D16 -0.01911 -0.00004 0.00113 -0.00306 -0.00193 -0.02104 D17 3.13224 -0.00009 -0.00118 0.00002 -0.00116 3.13108 D18 -3.02078 -0.00003 0.00069 -0.00121 -0.00051 -3.02129 D19 0.13057 -0.00008 -0.00162 0.00188 0.00026 0.13083 D20 -0.00506 0.00003 0.00044 -0.00004 0.00040 -0.00466 D21 -3.13974 -0.00004 -0.00197 0.00144 -0.00053 -3.14027 D22 0.00007 -0.00003 0.00052 -0.00185 -0.00133 -0.00127 D23 -3.13498 0.00000 0.00000 0.00019 0.00019 -3.13479 D24 -0.00343 -0.00002 0.00042 -0.00131 -0.00089 -0.00432 D25 3.13311 -0.00002 -0.00003 -0.00054 -0.00057 3.13255 D26 0.01572 0.00002 -0.00080 0.00205 0.00125 0.01697 D27 -3.13620 0.00007 0.00165 -0.00120 0.00045 -3.13575 D28 -0.00756 0.00000 0.00022 -0.00042 -0.00019 -0.00775 D29 3.13919 0.00000 0.00068 -0.00121 -0.00053 3.13867 D30 -0.93143 0.00009 -0.00366 0.01156 0.00790 -0.92353 D31 1.22430 -0.00002 -0.00445 0.01098 0.00653 1.23083 D32 -3.01070 0.00005 -0.00391 0.01093 0.00701 -3.00368 D33 -3.00108 0.00074 -0.00401 0.01544 0.01143 -2.98965 D34 -0.84534 0.00063 -0.00480 0.01486 0.01006 -0.83528 D35 1.20285 0.00070 -0.00427 0.01481 0.01054 1.21339 D36 1.16494 -0.00063 -0.00580 0.01165 0.00585 1.17079 D37 -2.96251 -0.00075 -0.00659 0.01107 0.00448 -2.95803 D38 -0.91432 -0.00068 -0.00605 0.01102 0.00496 -0.90936 D39 1.27786 0.00020 -0.00016 0.02667 0.02652 1.30438 D40 -0.80278 0.00014 0.00036 0.02585 0.02621 -0.77657 D41 -2.91468 0.00024 0.00137 0.02489 0.02626 -2.88842 D42 -2.95469 0.00015 0.00100 0.02166 0.02266 -2.93203 D43 1.24786 0.00009 0.00152 0.02084 0.02235 1.27021 D44 -0.86404 0.00019 0.00252 0.01988 0.02240 -0.84164 D45 -0.84439 0.00019 -0.00006 0.02663 0.02657 -0.81782 D46 -2.92504 0.00013 0.00046 0.02580 0.02627 -2.89877 D47 1.24625 0.00023 0.00147 0.02485 0.02632 1.27257 D48 -3.01612 -0.00069 -0.02479 -0.00693 -0.03172 -3.04784 D49 0.11838 -0.00039 -0.01981 -0.00751 -0.02732 0.09106 D50 1.20551 -0.00040 -0.02389 -0.00474 -0.02862 1.17688 D51 -1.94317 -0.00010 -0.01891 -0.00533 -0.02423 -1.96740 D52 -0.90920 -0.00079 -0.02431 -0.00811 -0.03242 -0.94162 D53 2.22530 -0.00048 -0.01933 -0.00869 -0.02802 2.19728 D54 1.11148 -0.00002 0.00299 -0.00738 -0.00439 1.10709 D55 -0.99023 0.00001 0.00337 -0.00764 -0.00427 -0.99450 D56 -3.08154 -0.00004 0.00255 -0.00693 -0.00439 -3.08593 D57 -1.05998 0.00005 0.00354 -0.00638 -0.00285 -1.06282 D58 3.12149 0.00009 0.00391 -0.00664 -0.00273 3.11876 D59 1.03019 0.00003 0.00309 -0.00594 -0.00285 1.02734 D60 -3.12389 -0.00008 0.00228 -0.00590 -0.00362 -3.12751 D61 1.05758 -0.00004 0.00265 -0.00616 -0.00350 1.05407 D62 -1.03373 -0.00010 0.00183 -0.00545 -0.00362 -1.03735 D63 1.86703 0.00001 -0.00024 -0.00059 -0.00084 1.86619 D64 -1.28194 0.00008 0.00233 -0.00217 0.00016 -1.28178 D65 -2.24892 -0.00014 -0.00141 -0.00066 -0.00207 -2.25099 D66 0.88529 -0.00006 0.00116 -0.00223 -0.00107 0.88422 D67 -0.16718 0.00001 -0.00000 -0.00124 -0.00124 -0.16842 D68 2.96703 0.00008 0.00257 -0.00281 -0.00024 2.96679 D69 0.00908 -0.00034 -0.00131 -0.00138 -0.00270 0.00639 D70 3.13699 0.00008 0.00231 -0.00090 0.00141 3.13840 D71 -3.12574 -0.00062 -0.00608 -0.00082 -0.00690 -3.13263 D72 0.00217 -0.00020 -0.00245 -0.00034 -0.00279 -0.00062 D73 -3.13979 -0.00005 -0.00221 0.00148 -0.00074 -3.14053 D74 0.01135 -0.00018 -0.00376 0.00216 -0.00160 0.00975 D75 -0.00491 0.00024 0.00251 0.00093 0.00344 -0.00148 D76 -3.13696 0.00012 0.00096 0.00161 0.00257 -3.13439 D77 3.12995 0.00046 0.00437 0.00012 0.00449 3.13444 D78 -0.00864 0.00036 0.00353 -0.00012 0.00342 -0.00522 D79 0.00186 0.00003 0.00080 -0.00037 0.00043 0.00229 D80 -3.13673 -0.00007 -0.00004 -0.00061 -0.00065 -3.13738 D81 0.00353 -0.00012 -0.00096 -0.00079 -0.00175 0.00178 D82 -3.13782 -0.00010 -0.00133 0.00025 -0.00109 -3.13891 D83 3.13543 0.00001 0.00060 -0.00146 -0.00087 3.13456 D84 -0.00592 0.00002 0.00023 -0.00043 -0.00020 -0.00613 D85 0.00491 0.00002 -0.00122 0.00286 0.00163 0.00654 D86 -3.12787 0.00005 -0.00028 0.00183 0.00155 -3.12632 D87 3.13942 -0.00002 -0.00067 0.00065 -0.00003 3.13939 D88 0.00664 0.00002 0.00027 -0.00038 -0.00011 0.00653 D89 -2.95115 -0.00001 0.00061 -0.00168 -0.00107 -2.95222 D90 0.19102 -0.00004 0.00079 -0.00244 -0.00165 0.18937 D91 0.19780 0.00002 0.00003 0.00062 0.00065 0.19845 D92 -2.94322 0.00000 0.00022 -0.00015 0.00007 -2.94315 D93 -3.14141 -0.00004 -0.00021 -0.00047 -0.00068 3.14109 D94 -0.00341 0.00011 0.00092 0.00053 0.00146 -0.00196 D95 -0.00284 0.00006 0.00063 -0.00023 0.00040 -0.00244 D96 3.13516 0.00021 0.00177 0.00077 0.00254 3.13769 D97 3.13880 0.00008 0.00031 0.00103 0.00134 3.14014 D98 0.00083 -0.00007 -0.00084 0.00003 -0.00081 0.00001 D99 -0.00303 0.00007 0.00067 0.00002 0.00069 -0.00234 D100 -3.14100 -0.00008 -0.00048 -0.00099 -0.00146 3.14072 D101 -3.13326 -0.00001 0.00043 -0.00081 -0.00038 -3.13365 D102 0.02077 0.00001 0.00090 -0.00105 -0.00014 0.02063 D103 0.00776 0.00001 0.00024 -0.00005 0.00019 0.00796 D104 -3.12139 0.00004 0.00072 -0.00028 0.00043 -3.12095 D105 3.13521 0.00001 -0.00049 0.00080 0.00031 3.13552 D106 -0.00306 -0.00001 -0.00073 0.00090 0.00017 -0.00288 D107 -0.00583 -0.00002 -0.00030 0.00004 -0.00026 -0.00609 D108 3.13909 -0.00003 -0.00055 0.00015 -0.00039 3.13870 D109 -0.00454 -0.00000 0.00003 -0.00009 -0.00006 -0.00460 D110 -3.13970 0.00001 0.00009 0.00004 0.00013 -3.13957 D111 3.12477 -0.00002 -0.00045 0.00015 -0.00029 3.12448 D112 -0.01039 -0.00001 -0.00038 0.00028 -0.00010 -0.01049 D113 0.00072 0.00001 0.00009 0.00009 0.00018 0.00091 D114 -3.13865 -0.00001 0.00003 -0.00014 -0.00012 -3.13876 D115 3.13895 0.00002 0.00033 -0.00001 0.00032 3.13927 D116 -0.00042 0.00001 0.00027 -0.00025 0.00002 -0.00040 D117 -0.00067 -0.00001 -0.00024 0.00022 -0.00002 -0.00069 D118 -3.13945 0.00001 -0.00024 0.00051 0.00027 -3.13918 D119 3.13451 -0.00001 -0.00030 0.00009 -0.00021 3.13430 D120 -0.00427 -0.00000 -0.00030 0.00038 0.00009 -0.00419 D121 0.00257 0.00000 0.00018 -0.00022 -0.00004 0.00253 D122 3.14135 -0.00001 0.00018 -0.00052 -0.00034 3.14102 D123 -3.14123 0.00002 0.00025 0.00001 0.00026 -3.14098 D124 -0.00245 0.00000 0.00024 -0.00028 -0.00004 -0.00249 Item Value Threshold Converged? Maximum Force 0.002313 0.000002 NO RMS Force 0.000404 0.000001 NO Maximum Displacement 0.145606 0.000006 NO RMS Displacement 0.022326 0.000004 NO Predicted change in Energy=-1.008420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758525 -1.548696 2.608418 2 9 0 -3.548092 -0.922855 1.741346 3 9 0 -6.948380 -0.969442 -1.471866 4 8 0 -0.785743 0.296873 -1.238514 5 7 0 -2.207623 2.001130 0.774180 6 7 0 1.572102 -1.034882 0.234470 7 7 0 -2.015681 2.739522 -0.338601 8 7 0 -3.845148 3.449825 0.769349 9 7 0 8.707490 0.776890 -1.716384 10 6 0 -1.504830 -0.181055 -0.126864 11 6 0 -0.865289 -1.538054 0.285891 12 6 0 -1.378419 0.838357 1.030748 13 6 0 -2.977554 -0.396317 -0.491696 14 6 0 -0.780850 -2.497033 -0.904554 15 6 0 0.500610 -1.346990 0.894682 16 6 0 -3.932348 -0.760823 0.456132 17 6 0 -3.429240 -0.231356 -1.802215 18 6 0 2.671400 -0.931312 1.064249 19 6 0 -5.270228 -0.959880 0.163207 20 6 0 -4.763578 -0.421761 -2.150017 21 6 0 -3.307701 2.426131 1.413064 22 6 0 2.416627 -1.171473 2.386994 23 6 0 -5.658689 -0.783274 -1.156155 24 6 0 3.977876 -0.573485 0.480274 25 6 0 -3.020586 3.597223 -0.296935 26 6 0 5.160267 -0.672973 1.226465 27 6 0 4.042419 -0.125010 -0.845804 28 6 0 6.379805 -0.324526 0.668161 29 6 0 5.257107 0.224406 -1.415964 30 6 0 6.428780 0.126010 -0.657025 31 6 0 7.691499 0.486042 -1.242409 32 1 0 -1.516609 -1.966828 1.053949 33 1 0 -0.336013 1.158204 1.102089 34 1 0 -1.694279 0.412935 1.983004 35 1 0 -0.122082 -2.084357 -1.669476 36 1 0 -1.770571 -2.658947 -1.337204 37 1 0 -0.381933 -3.459847 -0.578618 38 1 0 -1.021296 1.233510 -1.359460 39 1 0 -2.708390 0.045276 -2.562427 40 1 0 -5.976914 -1.239050 0.934591 41 1 0 -5.110378 -0.295311 -3.168480 42 1 0 -3.661267 1.971871 2.328254 43 1 0 3.094845 -1.141185 3.227011 44 1 0 -3.155766 4.351944 -1.058302 45 1 0 5.134435 -1.035927 2.247932 46 1 0 3.127622 -0.051476 -1.421520 47 1 0 7.292152 -0.404751 1.248181 48 1 0 5.303515 0.573543 -2.441373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437391 0.000000 3 F 8.739602 4.678553 0.000000 4 O 4.537596 4.242390 6.295720 0.000000 5 N 4.976317 3.358862 6.028582 2.996193 0.000000 6 N 2.561551 5.338502 8.689906 3.082643 4.878010 7 N 5.896605 4.481904 6.274729 2.879084 1.349202 8 N 7.039971 4.489248 5.846624 4.830381 2.186373 9 N 9.343356 12.846957 15.754864 9.517366 11.262387 10 C 3.804601 2.866250 5.662404 1.407575 2.463276 11 C 2.833905 3.113559 6.357439 2.386858 3.816558 12 C 3.571218 2.883452 6.368334 2.407077 1.451016 13 C 4.989687 2.364156 4.129971 2.417081 2.818332 14 C 3.950948 4.139620 6.379169 2.813798 5.008723 15 C 1.744734 4.157970 7.824994 2.984546 4.308011 16 C 5.220859 1.351178 3.585687 3.727152 3.271729 17 C 6.223058 3.612357 3.610851 2.754062 3.621347 18 C 2.534701 6.256246 9.948543 4.331628 5.699844 19 C 6.532352 2.336160 2.343022 4.863625 4.303536 20 C 7.376063 4.107458 2.352276 4.143723 4.577580 21 C 5.810534 3.373612 5.753893 4.233778 1.341256 22 C 1.714826 6.004711 10.130892 5.055248 5.835261 23 C 7.479205 3.587424 1.340759 4.991903 4.836213 24 C 3.980484 7.638884 11.106336 5.138465 6.706372 25 C 7.014502 4.986377 6.136974 4.095535 2.087033 26 C 4.695957 8.727145 12.409198 6.509359 7.851190 27 C 4.974182 8.058892 11.040954 4.862443 6.797635 28 C 6.071407 10.003643 13.514294 7.440876 8.897407 29 C 6.291007 9.424242 12.263861 6.045889 7.979703 30 C 6.754225 10.314567 13.446650 7.239936 8.952759 31 C 8.187500 11.713931 14.713842 8.479354 10.215417 32 H 2.787013 2.385229 6.072780 3.303618 4.037383 33 H 3.285475 3.880323 7.407802 2.534280 2.078695 34 H 3.202403 2.297685 6.438375 3.349192 2.060859 35 H 4.400316 4.971955 6.919569 2.509268 5.197321 36 H 4.816318 3.956143 5.448143 3.117129 5.134713 37 H 3.887202 4.673663 7.079424 3.835553 5.914853 38 H 5.162605 4.544183 6.324235 0.973346 2.559108 39 H 6.426343 4.490527 4.494050 2.347896 3.899882 40 H 6.947209 2.578761 2.609113 5.833498 4.973134 41 H 8.329919 5.190466 2.590599 4.772621 5.407791 42 H 5.657512 2.955792 5.822143 4.878123 2.128164 43 H 2.450942 6.810542 11.089424 6.088341 6.633755 44 H 7.973961 5.984600 6.547679 4.700328 3.127825 45 H 4.420573 8.698028 12.642616 6.998584 8.080933 46 H 4.908633 7.438291 10.117856 3.933099 6.123653 47 H 6.771051 10.863817 14.508972 8.481056 9.811150 48 H 7.117670 9.903802 12.386674 6.213090 8.294274 6 7 8 9 10 6 N 0.000000 7 N 5.238962 0.000000 8 N 7.053034 2.253671 0.000000 9 N 7.615912 10.988021 13.072573 0.000000 10 C 3.213580 2.972469 4.411754 10.379582 0.000000 11 C 2.489317 4.473371 5.830285 10.050182 1.555900 12 C 3.584503 2.428096 3.601783 10.453520 1.547658 13 C 4.651285 3.283615 4.139537 11.807478 1.532434 14 C 2.995270 5.409863 6.896158 10.070066 2.548079 15 C 1.296683 4.955027 6.473851 8.870255 2.534709 16 C 5.515723 4.069106 4.223181 12.917038 2.562977 17 C 5.459594 3.600893 4.509657 12.178840 2.551997 18 C 1.381201 6.116514 7.857909 6.861797 4.407101 19 C 6.843112 4.952723 4.673731 14.210061 3.856025 20 C 6.797244 4.563538 4.935118 13.531241 3.843244 21 C 6.097554 2.199059 1.323317 12.525105 3.524080 22 C 2.316300 6.509233 7.948773 7.759432 4.762168 23 C 7.367596 5.133224 4.991555 14.461503 4.321648 24 C 2.461921 6.897050 8.801721 5.386842 5.530162 25 C 6.544583 1.321825 1.355946 12.145653 4.074533 26 C 3.740315 8.098690 9.914833 4.831693 6.818871 27 C 2.845580 6.720370 8.809192 4.830551 5.593924 28 C 4.879212 8.993673 10.899800 3.509600 7.925915 29 C 4.229539 7.770454 9.901008 3.507226 6.895649 30 C 5.072451 8.845381 10.892011 2.595843 7.957232 31 C 6.476218 10.006217 12.079959 1.158224 9.287730 32 H 3.328694 4.933356 5.902814 10.942346 2.140897 33 H 3.033693 2.719824 4.204316 9.480197 2.161036 34 H 3.977787 3.302447 3.914319 11.046028 2.200058 35 H 2.756205 5.350397 7.101848 9.281717 2.813219 36 H 4.034998 5.495521 6.786643 11.033518 2.770467 37 H 3.218667 6.415522 7.845664 10.092673 3.495062 38 H 3.796304 2.073410 4.173490 9.746034 1.937548 39 H 5.226087 3.561490 4.897336 11.470544 2.726124 40 H 7.584161 5.756859 5.153376 15.057337 4.716521 41 H 7.535421 5.176445 5.579727 13.935267 4.718523 42 H 6.388477 3.226353 2.156002 13.068023 3.913171 43 H 3.359368 7.341046 8.676462 7.721266 5.772984 44 H 7.282986 2.101825 2.151597 12.407697 4.913374 45 H 4.091974 8.489307 10.145989 5.636385 7.102838 46 H 2.475688 5.951130 8.104229 5.648723 4.811708 47 H 5.843257 9.951888 11.795189 3.491146 8.906609 48 H 4.865245 7.917307 10.113346 3.486259 7.230487 11 12 13 14 15 11 C 0.000000 12 C 2.542724 0.000000 13 C 2.523860 2.529721 0.000000 14 C 1.530990 3.902219 3.067404 0.000000 15 C 1.507584 2.885309 3.863087 2.490379 0.000000 16 C 3.168583 3.067590 1.393870 3.846795 4.492998 17 C 3.555488 3.657299 1.395956 3.599036 4.895060 18 C 3.671804 4.419716 5.883695 4.271498 2.216726 19 C 4.444415 4.374066 2.450073 4.863894 5.829878 20 C 4.730372 4.812948 2.437326 4.660478 6.151253 21 C 4.790684 2.527710 3.421012 5.999489 5.385944 22 C 3.914076 4.503465 6.163191 4.776533 2.434939 23 C 5.062200 5.072764 2.789216 5.176252 6.516184 24 C 4.942107 5.566527 7.025249 5.316320 3.586283 25 C 5.599648 3.474305 3.998518 6.521163 6.185791 26 C 6.159575 6.713929 8.321823 6.570031 4.719829 27 C 5.230967 5.816787 7.034132 5.375301 4.131215 28 C 7.355961 7.853268 9.429241 7.646450 5.971741 29 C 6.594414 7.098841 8.309585 6.642641 5.516578 30 C 7.540666 8.019251 9.422276 7.675962 6.302439 31 C 8.924756 9.357071 10.731767 8.988525 7.722438 32 H 1.094522 2.808682 2.643839 2.158285 2.116302 33 H 2.866377 1.092705 3.454624 4.193478 2.649331 34 H 2.715470 1.089744 2.902728 4.200031 3.016508 35 H 2.162004 4.172751 3.519995 1.090588 2.739773 36 H 2.170340 4.241711 2.700219 1.092223 3.443952 37 H 2.162012 4.696552 4.016219 1.091962 2.722803 38 H 3.226931 2.448832 2.690036 3.765860 3.749178 39 H 3.743911 3.912634 2.134333 3.595454 4.918098 40 H 5.161291 5.046882 3.426464 5.653677 6.478546 41 H 5.612296 5.731164 3.424078 5.358894 7.007032 42 H 4.930346 2.860029 3.745384 6.222455 5.512820 43 H 4.948773 5.362113 7.159445 5.824875 3.494593 44 H 6.461053 4.457396 4.785267 7.250679 7.047061 45 H 6.332331 6.885619 8.585978 6.860291 4.837394 46 H 4.590043 5.206710 6.185196 4.639412 3.734211 47 H 8.291816 8.761929 10.416050 8.613087 6.865699 48 H 7.067599 7.534853 8.562592 6.986397 6.155129 16 17 18 19 20 16 C 0.000000 17 C 2.373518 0.000000 18 C 6.633879 6.776752 0.000000 19 C 1.383963 2.789780 7.992631 0.000000 20 C 2.756433 1.392005 8.116036 2.428431 0.000000 21 C 3.385643 4.173132 6.866130 4.108373 4.788070 22 C 6.648785 7.253101 1.368299 8.004858 8.526540 23 C 2.362250 2.385885 8.622209 1.386653 1.385524 24 C 7.912478 7.758362 1.475109 9.261601 9.129867 25 C 4.515637 4.134112 7.399943 5.102921 4.756486 26 C 9.125610 9.118528 2.507491 10.488472 10.485534 27 C 8.105319 7.533374 2.485582 9.404281 8.906998 28 C 10.323556 10.115771 3.778537 11.678267 11.494632 29 C 9.429819 8.706867 3.764707 10.710793 10.068291 30 C 10.458421 9.930747 4.265984 11.777892 11.304776 31 C 11.813277 11.157907 5.703591 13.117653 12.521054 32 H 2.765434 3.850675 4.314141 3.987107 4.816165 33 H 4.127172 4.464742 3.662245 5.451079 5.716277 34 H 2.952626 4.213441 4.659427 4.240719 5.215283 35 H 4.559394 3.793221 4.075083 5.579120 4.953648 36 H 3.390016 2.976679 5.336929 4.169611 3.824102 37 H 4.578306 4.605044 4.291310 5.540358 5.558604 38 H 3.968370 2.853079 4.919027 5.018256 4.167682 39 H 3.355528 1.083546 6.561147 3.873298 2.147557 40 H 2.153573 3.872493 8.654759 1.082762 3.413936 41 H 3.839567 2.167255 8.881248 3.401080 1.083294 42 H 3.323543 4.687091 7.080173 3.983886 5.196102 43 H 7.563325 8.287618 2.213796 8.910343 9.549075 44 H 5.388596 4.651325 8.147017 5.846238 5.154140 45 H 9.246230 9.507237 2.734701 10.611733 10.848494 46 H 7.339749 6.570367 2.676059 8.594209 7.933401 47 H 11.258042 11.148239 4.654293 12.621360 12.525520 48 H 9.771245 8.793032 4.634868 10.997239 10.120370 21 22 23 24 25 21 C 0.000000 22 C 6.830756 0.000000 23 C 4.735854 8.826966 0.000000 24 C 7.933941 2.535877 9.776773 0.000000 25 C 2.092365 7.714093 5.185228 8.183968 0.000000 26 C 9.019187 3.020412 11.078756 1.401694 9.353164 27 C 8.101547 3.766864 9.728366 1.401348 8.002644 28 C 10.097958 4.402100 12.184577 2.422095 10.231270 29 C 9.284768 4.947655 10.965286 2.422556 9.008236 30 C 10.216403 5.200662 12.131893 2.790999 10.073208 31 C 11.480325 6.613939 13.410671 4.228620 11.194737 32 H 4.757632 4.228469 4.841713 5.697356 5.919924 33 H 3.245809 3.828237 6.099171 4.689887 3.887547 34 H 2.642143 4.424150 5.196324 5.950173 4.134840 35 H 6.324138 4.871689 5.710545 4.869683 6.524227 36 H 5.982036 5.797833 4.320692 6.379422 6.464082 37 H 6.868162 4.675837 5.944892 5.334817 7.539501 38 H 3.786408 5.624872 5.061043 5.625084 3.273111 39 H 4.672491 7.227936 3.371700 7.372045 4.224481 40 H 4.559297 8.518543 2.163381 9.987353 5.800523 41 H 5.625517 9.396104 2.142010 9.797303 5.269234 42 H 1.081172 6.842869 4.870484 8.261378 3.153389 43 H 7.550413 1.080058 9.796152 2.940509 8.501130 44 H 3.136796 8.569117 5.713550 8.804312 1.080535 45 H 9.162560 2.724736 11.320033 2.162429 9.718374 46 H 7.455654 4.032950 8.820725 2.147613 7.237275 47 H 10.972600 5.065125 13.177571 3.406255 11.169411 48 H 9.614666 5.890020 11.120371 3.407200 9.112185 26 27 28 29 30 26 C 0.000000 27 C 2.417466 0.000000 28 C 1.385782 2.792001 0.000000 29 C 2.792327 1.386593 2.430093 0.000000 30 C 2.407288 2.406942 1.400536 1.399460 0.000000 31 C 3.720993 3.721084 2.455166 2.454555 1.437621 32 H 6.803270 6.156634 8.074611 7.535595 8.392652 33 H 5.794632 4.961006 6.891226 6.204478 7.065574 34 H 6.981142 6.418819 8.213616 7.740173 8.546120 35 H 6.187219 4.675526 7.129943 5.859208 6.987458 36 H 7.651994 6.360280 8.712040 7.596590 8.686081 37 H 6.460725 5.546838 7.556838 6.787756 7.697424 38 H 6.966592 5.267886 7.830391 6.359231 7.564629 39 H 8.762839 6.967727 9.652396 8.049572 9.334075 40 H 11.155377 10.237085 12.393379 11.570222 12.581649 41 H 11.177849 9.444443 12.113834 10.527400 11.816814 42 H 9.275160 8.591759 10.433239 9.829048 10.683078 43 H 2.913310 4.303293 4.243302 5.300701 5.273201 44 H 9.981300 8.479513 10.759980 9.377682 10.482513 45 H 1.084343 3.404919 2.133709 3.876547 3.385883 46 H 3.395545 1.083379 3.875309 2.147289 3.393170 47 H 2.148802 3.876053 1.084082 3.410999 2.157991 48 H 3.876513 2.150391 3.410884 1.084212 2.156480 31 32 33 34 35 31 C 0.000000 32 H 9.801993 0.000000 33 H 8.389840 3.340950 0.000000 34 H 9.924790 2.560856 1.782224 0.000000 35 H 8.236588 3.061954 4.271012 4.695624 0.000000 36 H 9.971495 2.502227 4.751710 4.523943 1.777098 37 H 9.010602 2.486337 4.914599 4.825205 1.774674 38 H 8.745582 4.038817 2.556269 3.506895 3.451512 39 H 10.492589 4.306632 4.505049 4.671674 3.467231 40 H 13.947788 4.520866 6.131448 4.708417 6.463340 41 H 12.969515 5.791205 6.568488 6.221667 5.507340 42 H 11.993440 4.662270 3.636324 2.533480 6.705271 43 H 6.614591 5.164242 4.644703 5.186382 5.934120 44 H 11.517042 6.861145 4.776848 5.186644 7.141620 45 H 4.586660 6.821184 6.004412 6.985751 6.638995 46 H 4.598911 5.600481 4.452942 5.920910 3.841179 47 H 2.675075 8.948300 7.788007 9.053425 8.142767 48 H 2.673506 8.073714 6.685973 8.280702 6.090760 36 37 38 39 40 36 H 0.000000 37 H 1.773475 0.000000 38 H 3.963979 4.800635 0.000000 39 H 3.113438 4.651214 2.388580 0.000000 40 H 4.987031 6.206896 5.994529 4.955994 0.000000 41 H 4.482706 6.251389 4.725509 2.500569 4.298456 42 H 6.201192 6.979075 4.594982 5.342144 4.196967 43 H 6.841633 5.652167 6.604356 8.282683 9.357435 44 H 7.151862 8.303513 3.790948 4.583658 6.571888 45 H 7.947736 6.655455 7.487099 9.263825 11.190540 46 H 5.549622 4.964317 4.343796 5.947274 9.479143 47 H 9.690127 8.459455 8.865501 10.711400 13.298966 48 H 7.855627 7.215429 6.450530 8.030215 11.913468 41 42 43 44 45 41 H 0.000000 42 H 6.119977 0.000000 43 H 10.437601 7.492926 0.000000 44 H 5.465376 4.170016 9.359942 0.000000 45 H 11.612158 9.296110 2.264862 10.425343 0.000000 46 H 8.424723 8.015219 4.774660 7.681341 4.296664 47 H 13.165926 11.260207 4.698456 11.709184 2.460412 48 H 10.475341 10.250463 6.320530 9.367425 4.960702 46 47 48 46 H 0.000000 47 H 4.959376 0.000000 48 H 2.482995 4.304014 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910047 0.0616390 0.0597110 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5687138676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.001898 -0.002628 -0.000223 Rot= 1.000000 -0.000095 0.000127 -0.000009 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1446 732. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88231247 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000268077 0.000056145 -0.000035755 2 9 0.000404872 0.000124601 0.000152896 3 9 0.000259075 0.000019663 0.000099541 4 8 -0.000025092 0.000502299 0.000062491 5 7 0.000252779 0.000245507 -0.000155545 6 7 0.000059059 -0.000030253 0.000369737 7 7 0.000483938 -0.000450210 0.000000112 8 7 0.000069476 -0.000331539 0.000032981 9 7 -0.000324810 -0.000129393 0.000244046 10 6 0.000055768 -0.000231531 -0.000010085 11 6 0.000053345 0.000192884 -0.000427638 12 6 -0.000476453 0.000258076 -0.000122146 13 6 -0.000005398 -0.000120742 -0.000262560 14 6 0.000046568 0.000090060 0.000003955 15 6 0.000403089 -0.000110196 -0.000082669 16 6 0.000041539 -0.000024391 -0.000200307 17 6 0.000156260 -0.000142106 0.000278171 18 6 -0.000228934 0.000180277 -0.000307088 19 6 0.000033676 0.000024876 -0.000162926 20 6 -0.000077487 -0.000079052 0.000140813 21 6 -0.000015435 0.000728492 -0.000184829 22 6 0.000136757 -0.000125057 0.000084688 23 6 -0.000328794 0.000008796 -0.000179207 24 6 0.000114351 0.000033199 -0.000145587 25 6 -0.000225561 -0.000264301 0.000425135 26 6 -0.000144565 0.000139343 -0.000369516 27 6 -0.000152160 -0.000140669 0.000367822 28 6 -0.000335988 0.000053056 -0.000288967 29 6 0.000203191 -0.000114667 0.000469761 30 6 0.000108976 -0.000037169 0.000119564 31 6 0.000536855 0.000230561 -0.000420572 32 1 -0.000206933 -0.000079695 0.000188193 33 1 0.000062567 -0.000192580 -0.000022653 34 1 -0.000141685 -0.000112291 0.000166882 35 1 -0.000013270 0.000072515 0.000143224 36 1 -0.000163842 0.000060280 -0.000014854 37 1 0.000029049 -0.000043104 0.000004140 38 1 -0.000215502 -0.000202846 0.000026719 39 1 0.000114671 -0.000008202 0.000039279 40 1 0.000026054 0.000021655 -0.000065377 41 1 -0.000016940 0.000006627 0.000088312 42 1 -0.000137877 0.000001671 -0.000051601 43 1 -0.000049076 0.000015418 -0.000099398 44 1 -0.000010125 0.000004551 0.000061897 45 1 -0.000052541 -0.000072711 0.000073038 46 1 -0.000205547 -0.000072276 0.000052400 47 1 0.000073163 0.000046225 -0.000124847 48 1 0.000097013 -0.000001794 0.000038329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728492 RMS 0.000201768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670545 RMS 0.000178142 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= -6.71D-05 DEPred=-1.01D-04 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2508D-01 Trust test= 6.65D-01 RLast= 1.08D-01 DXMaxT set to 3.25D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00242 0.00341 0.00483 0.00681 0.00856 Eigenvalues --- 0.01007 0.01098 0.01251 0.01426 0.01499 Eigenvalues --- 0.01577 0.01655 0.01706 0.01730 0.01788 Eigenvalues --- 0.01998 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02183 0.02185 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02326 0.02389 0.02495 Eigenvalues --- 0.02564 0.02568 0.02668 0.03933 0.04578 Eigenvalues --- 0.04813 0.05185 0.05442 0.05644 0.05706 Eigenvalues --- 0.05785 0.06492 0.07277 0.09160 0.12624 Eigenvalues --- 0.13726 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16162 0.16805 Eigenvalues --- 0.17104 0.18108 0.19637 0.21606 0.22040 Eigenvalues --- 0.22275 0.22500 0.23264 0.23631 0.23823 Eigenvalues --- 0.24011 0.24266 0.24654 0.24839 0.24911 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25449 Eigenvalues --- 0.26114 0.27179 0.28122 0.29179 0.29578 Eigenvalues --- 0.29727 0.31741 0.32257 0.32931 0.34348 Eigenvalues --- 0.34453 0.34561 0.34585 0.34810 0.35190 Eigenvalues --- 0.35370 0.35440 0.35467 0.35482 0.35536 Eigenvalues --- 0.35621 0.35694 0.35725 0.35848 0.35996 Eigenvalues --- 0.36068 0.38312 0.39839 0.41892 0.42482 Eigenvalues --- 0.43008 0.43374 0.44937 0.45700 0.46167 Eigenvalues --- 0.46578 0.46734 0.47358 0.47511 0.47676 Eigenvalues --- 0.47870 0.48146 0.48221 0.49511 0.51908 Eigenvalues --- 0.52744 0.53393 0.54998 0.56793 0.59585 Eigenvalues --- 0.61494 0.65189 1.29559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.23526489D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34936 0.40893 0.24038 0.00133 Iteration 1 RMS(Cart)= 0.02133370 RMS(Int)= 0.00012053 Iteration 2 RMS(Cart)= 0.00026614 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29707 -0.00010 0.00097 -0.00165 -0.00068 3.29639 R2 3.24055 0.00020 0.00062 -0.00062 -0.00000 3.24055 R3 2.55336 0.00025 0.00055 -0.00062 -0.00006 2.55329 R4 2.53367 -0.00028 -0.00083 0.00103 0.00020 2.53387 R5 2.65993 -0.00009 -0.00005 -0.00012 -0.00018 2.65975 R6 1.83936 -0.00015 -0.00004 -0.00005 -0.00009 1.83926 R7 2.54962 -0.00043 0.00058 -0.00129 -0.00072 2.54890 R8 2.74202 -0.00030 -0.00070 0.00076 0.00006 2.74208 R9 2.53461 0.00016 0.00022 -0.00014 0.00008 2.53469 R10 2.45038 -0.00037 -0.00061 0.00063 0.00002 2.45040 R11 2.61009 -0.00048 0.00022 -0.00088 -0.00066 2.60943 R12 2.49789 0.00013 -0.00018 0.00042 0.00024 2.49813 R13 2.50071 -0.00057 -0.00023 -0.00017 -0.00040 2.50031 R14 2.56237 -0.00023 0.00014 -0.00049 -0.00035 2.56201 R15 2.18873 -0.00042 -0.00007 -0.00006 -0.00013 2.18860 R16 2.94022 -0.00034 0.00157 -0.00316 -0.00159 2.93863 R17 2.92465 0.00001 0.00033 -0.00037 -0.00004 2.92461 R18 2.89588 -0.00054 -0.00040 -0.00013 -0.00053 2.89535 R19 2.89315 -0.00023 0.00025 -0.00081 -0.00056 2.89259 R20 2.84892 -0.00005 0.00024 -0.00050 -0.00025 2.84867 R21 2.06835 0.00029 0.00011 0.00031 0.00043 2.06877 R22 2.06491 0.00000 0.00004 -0.00006 -0.00002 2.06490 R23 2.05932 0.00023 0.00014 -0.00003 0.00011 2.05943 R24 2.63403 -0.00051 -0.00065 0.00060 -0.00005 2.63399 R25 2.63797 -0.00045 0.00019 -0.00082 -0.00062 2.63735 R26 2.06091 -0.00008 -0.00020 0.00020 0.00000 2.06091 R27 2.06400 0.00014 0.00006 0.00011 0.00017 2.06417 R28 2.06351 0.00005 -0.00004 0.00014 0.00010 2.06361 R29 2.61531 0.00000 -0.00023 0.00037 0.00014 2.61545 R30 2.63051 0.00011 -0.00019 0.00040 0.00021 2.63072 R31 2.04760 0.00005 0.00001 0.00008 0.00009 2.04769 R32 2.58571 0.00007 -0.00024 0.00047 0.00023 2.58594 R33 2.78755 -0.00010 0.00023 -0.00052 -0.00029 2.78726 R34 2.62040 -0.00005 0.00035 -0.00061 -0.00026 2.62014 R35 2.04612 -0.00007 0.00004 -0.00017 -0.00012 2.04600 R36 2.61826 -0.00008 0.00033 -0.00062 -0.00029 2.61797 R37 2.04713 -0.00008 0.00010 -0.00027 -0.00017 2.04696 R38 2.04312 -0.00000 0.00012 -0.00020 -0.00008 2.04304 R39 2.04101 -0.00011 0.00007 -0.00026 -0.00019 2.04082 R40 2.64882 -0.00030 -0.00015 -0.00010 -0.00025 2.64856 R41 2.64816 -0.00054 0.00048 -0.00138 -0.00090 2.64726 R42 2.04192 -0.00004 0.00014 -0.00028 -0.00014 2.04177 R43 2.61875 0.00008 -0.00022 0.00042 0.00021 2.61896 R44 2.04911 0.00010 0.00013 -0.00007 0.00006 2.04917 R45 2.62028 0.00023 -0.00028 0.00069 0.00041 2.62069 R46 2.04729 0.00014 -0.00010 0.00036 0.00026 2.04755 R47 2.64663 -0.00036 0.00023 -0.00078 -0.00055 2.64608 R48 2.04862 -0.00001 0.00009 -0.00015 -0.00006 2.04856 R49 2.64460 -0.00025 0.00003 -0.00031 -0.00029 2.64431 R50 2.04886 -0.00003 0.00015 -0.00029 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Maximum Force 0.000671 0.000002 NO RMS Force 0.000178 0.000001 NO Maximum Displacement 0.167566 0.000006 NO RMS Displacement 0.021369 0.000004 NO Predicted change in Energy=-3.134844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756409 -1.561237 2.609771 2 9 0 -3.555471 -0.945560 1.743203 3 9 0 -6.948740 -0.985278 -1.477712 4 8 0 -0.790658 0.296440 -1.224531 5 7 0 -2.189586 2.005250 0.775914 6 7 0 1.566063 -1.037334 0.236598 7 7 0 -1.966964 2.737666 -0.334639 8 7 0 -3.801283 3.483140 0.744615 9 7 0 8.692247 0.799348 -1.722103 10 6 0 -1.510905 -0.187879 -0.116523 11 6 0 -0.869935 -1.545222 0.289650 12 6 0 -1.386444 0.827109 1.045151 13 6 0 -2.982113 -0.404440 -0.485496 14 6 0 -0.785290 -2.497822 -0.905513 15 6 0 0.496414 -1.354764 0.897286 16 6 0 -3.937755 -0.777099 0.458263 17 6 0 -3.430839 -0.235535 -1.796180 18 6 0 2.665884 -0.934237 1.065161 19 6 0 -5.274415 -0.978630 0.161141 20 6 0 -4.763954 -0.427877 -2.148024 21 6 0 -3.291459 2.451260 1.397231 22 6 0 2.413417 -1.179737 2.387494 23 6 0 -5.660304 -0.796380 -1.158066 24 6 0 3.970112 -0.570670 0.480095 25 6 0 -2.957213 3.613035 -0.308362 26 6 0 5.154655 -0.668644 1.222813 27 6 0 4.030218 -0.118463 -0.844419 28 6 0 6.371862 -0.314771 0.662566 29 6 0 5.242677 0.236475 -1.416436 30 6 0 6.416633 0.139755 -0.661097 31 6 0 7.676982 0.505283 -1.248723 32 1 0 -1.520229 -1.978549 1.056344 33 1 0 -0.339806 1.128342 1.133436 34 1 0 -1.724872 0.406175 1.991699 35 1 0 -0.129032 -2.079432 -1.669488 36 1 0 -1.775599 -2.659708 -1.337053 37 1 0 -0.383286 -3.461356 -0.585371 38 1 0 -1.031272 1.232112 -1.342551 39 1 0 -2.708846 0.045814 -2.553634 40 1 0 -5.981951 -1.264113 0.929337 41 1 0 -5.108540 -0.297823 -3.166690 42 1 0 -3.668083 2.004316 2.306756 43 1 0 3.092246 -1.150229 3.226913 44 1 0 -3.067094 4.368993 -1.072458 45 1 0 5.132521 -1.034970 2.243198 46 1 0 3.113635 -0.046501 -1.417752 47 1 0 7.285965 -0.393935 1.239898 48 1 0 5.285598 0.588498 -2.440935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440980 0.000000 3 F 8.741199 4.678691 0.000000 4 O 4.532798 4.241957 6.295147 0.000000 5 N 4.976118 3.392428 6.055710 2.979733 0.000000 6 N 2.561633 5.339325 8.685818 3.077009 4.863443 7 N 5.879360 4.517403 6.323371 2.852225 1.348822 8 N 7.049617 4.546535 5.900168 4.805877 2.186940 9 N 9.344250 12.847553 15.744366 9.509257 11.229808 10 C 3.802566 2.865817 5.662042 1.407481 2.463100 11 C 2.833410 3.111995 6.355232 2.385529 3.818872 12 C 3.569881 2.886920 6.370928 2.405832 1.451049 13 C 4.989530 2.364032 4.129890 2.416585 2.832995 14 C 3.951108 4.135108 6.372073 2.812420 5.007684 15 C 1.744373 4.159422 7.823519 2.980794 4.303373 16 C 5.222933 1.351144 3.585718 3.726728 3.301281 17 C 6.221169 3.612049 3.610977 2.753241 3.630081 18 C 2.534767 6.258205 9.945341 4.324921 5.683295 19 C 6.534988 2.336404 2.342914 4.863123 4.335626 20 C 7.375332 4.107319 2.352297 4.143013 4.593135 21 C 5.827145 3.424585 5.783666 4.215553 1.341299 22 C 1.714825 6.008125 10.130528 5.048952 5.824858 23 C 7.480362 3.587470 1.340866 4.991205 4.861614 24 C 3.980532 7.640051 11.100731 5.130552 6.683170 25 C 7.005682 5.034641 6.200334 4.066095 2.085636 26 C 4.697333 8.730050 12.405049 6.501355 7.828621 27 C 4.973012 8.057453 11.031316 4.853604 6.769165 28 C 6.072776 10.005879 13.508102 7.432120 8.870950 29 C 6.290368 9.422735 12.252636 6.036684 7.948176 30 C 6.755004 10.315106 13.437475 7.230978 8.922560 31 C 8.188578 11.714288 14.703263 8.470249 10.183232 32 H 2.787538 2.383496 6.072623 3.303065 4.049362 33 H 3.258081 3.874711 7.413736 2.540735 2.078094 34 H 3.226373 2.289111 6.423531 3.350960 2.061827 35 H 4.400521 4.967153 6.909585 2.506093 5.187533 36 H 4.816132 3.948952 5.439199 3.117945 5.137883 37 H 3.888225 4.670572 7.073360 3.833472 5.916046 38 H 5.159405 4.542655 6.320721 0.973296 2.535218 39 H 6.422722 4.490257 4.494158 2.347078 3.898065 40 H 6.951089 2.579081 2.608891 5.833009 5.009421 41 H 8.328346 5.190244 2.590670 4.771712 5.419277 42 H 5.690441 3.005335 5.832888 4.864813 2.128246 43 H 2.450699 6.814354 11.089729 6.081541 6.622854 44 H 7.958996 6.034147 6.625679 4.668081 3.126305 45 H 4.422860 8.702826 12.641380 6.991555 8.062823 46 H 4.906311 7.434845 10.106250 3.924086 6.094752 47 H 6.773053 10.867122 14.503859 8.472418 9.785573 48 H 7.116498 9.900749 12.372695 6.203694 8.260368 6 7 8 9 10 6 N 0.000000 7 N 5.201848 0.000000 8 N 7.035707 2.255049 0.000000 9 N 7.615274 10.922496 13.014443 0.000000 10 C 3.211543 2.968901 4.411776 10.375780 0.000000 11 C 2.488946 4.465012 5.838169 10.048855 1.555056 12 C 3.584300 2.427149 3.602259 10.451721 1.547636 13 C 4.648428 3.305468 4.159025 11.801228 1.532153 14 C 2.994379 5.397461 6.898626 10.067862 2.546539 15 C 1.296695 4.932935 6.472930 8.869784 2.533527 16 C 5.514424 4.106858 4.272032 12.913408 2.562646 17 C 5.453816 3.622010 4.519005 12.167403 2.551404 18 C 1.380852 6.074998 7.838381 6.862303 4.404430 19 C 6.841146 4.999588 4.734760 14.204769 3.855696 20 C 6.791684 4.596975 4.958846 13.518758 3.842775 21 C 6.092034 2.199020 1.323105 12.492728 3.525177 22 C 2.316169 6.476403 7.941282 7.760752 4.759642 23 C 7.363663 5.177671 5.038894 14.451997 4.321180 24 C 2.460999 6.845272 8.769146 5.387502 5.526666 25 C 6.510218 1.321951 1.355760 12.067536 4.071308 26 C 3.739858 8.046493 9.883056 4.831365 6.815765 27 C 2.843410 6.662097 8.765214 4.831896 5.589159 28 C 4.878448 8.935761 10.859270 3.508859 7.922191 29 C 4.227601 7.707475 9.849070 3.508531 6.890626 30 C 5.071432 8.782961 10.842511 2.596000 7.952972 31 C 6.475274 9.941065 12.024624 1.158156 9.283298 32 H 3.329124 4.937316 5.927093 10.942172 2.140608 33 H 3.021061 2.718972 4.204530 9.478413 2.160164 34 H 3.999294 3.302469 3.915918 11.066312 2.200746 35 H 2.755445 5.325810 7.089113 9.279284 2.810560 36 H 4.034251 5.493004 6.794948 11.031280 2.769421 37 H 3.217371 6.403029 7.853508 10.090146 3.493852 38 H 3.793448 2.039142 4.134773 9.740542 1.936380 39 H 5.218568 3.566567 4.887441 11.456185 2.725653 40 H 7.583128 5.807924 5.227413 15.053905 4.716179 41 H 7.528584 5.206170 5.594900 13.919495 4.717900 42 H 6.397927 3.226232 2.155214 13.056087 3.915535 43 H 3.359160 7.307255 8.668947 7.723575 5.770068 44 H 7.239347 2.101402 2.150703 12.306360 4.909238 45 H 4.092196 8.442790 10.122841 5.635599 7.100772 46 H 2.472570 5.893828 8.059174 5.650575 4.806200 47 H 5.842761 9.894584 11.756023 3.489269 8.903217 48 H 4.862865 7.852074 10.054754 3.488042 7.224826 11 12 13 14 15 11 C 0.000000 12 C 2.542738 0.000000 13 C 2.522604 2.530959 0.000000 14 C 1.530695 3.901493 3.063445 0.000000 15 C 1.507450 2.885756 3.862040 2.489866 0.000000 16 C 3.167011 3.070359 1.393846 3.841719 4.493138 17 C 3.553054 3.658132 1.395628 3.593072 4.891906 18 C 3.671068 4.418609 5.880910 4.270710 2.216219 19 C 4.442633 4.377041 2.449996 4.857771 5.829739 20 C 4.728012 4.814450 2.437110 4.653845 6.148536 21 C 4.802330 2.528025 3.434440 6.006407 5.392934 22 C 3.913429 4.502028 6.161729 4.776292 2.434390 23 C 5.060067 5.075014 2.789027 5.169570 6.514710 24 C 4.940858 5.564689 7.020928 5.314854 3.585447 25 C 5.596602 3.472851 4.021455 6.512788 6.169291 26 C 6.159129 6.712288 8.318360 6.569521 4.719739 27 C 5.228122 5.814190 7.027332 5.371611 4.129134 28 C 7.355047 7.851215 9.424593 7.645222 5.971396 29 C 6.591602 7.096021 8.302084 6.638811 5.514741 30 C 7.539041 8.016966 9.416125 7.673607 6.301677 31 C 8.923058 9.354737 10.725037 8.985904 7.721767 32 H 1.094748 2.808868 2.644276 2.158393 2.116898 33 H 2.853236 1.092696 3.457188 4.183878 2.630750 34 H 2.726873 1.089803 2.893829 4.208308 3.038545 35 H 2.161606 4.171130 3.513902 1.090588 2.739462 36 H 2.169901 4.240782 2.695748 1.092312 3.443427 37 H 2.161958 4.696367 4.013553 1.092014 2.722109 38 H 3.225476 2.447713 2.686751 3.763498 3.747349 39 H 3.741290 3.912854 2.134151 3.589771 4.913670 40 H 5.159547 5.050278 3.426341 5.647477 6.479078 41 H 5.609640 5.732284 3.423720 5.351954 7.003466 42 H 4.949501 2.860654 3.750911 6.236859 5.532907 43 H 4.947970 5.359908 7.157934 5.824795 3.493900 44 H 6.454517 4.455760 4.810136 7.237932 7.024235 45 H 6.332944 6.884733 8.584324 6.861108 4.838102 46 H 4.585872 5.203825 6.177003 4.633895 3.731058 47 H 8.291390 8.760111 10.412038 8.612450 6.865754 48 H 7.063954 7.531658 8.553638 6.981302 6.152744 16 17 18 19 20 16 C 0.000000 17 C 2.373345 0.000000 18 C 6.633330 6.770930 0.000000 19 C 1.384037 2.789635 7.991720 0.000000 20 C 2.756319 1.392115 8.110700 2.428197 0.000000 21 C 3.423690 4.175663 6.860160 4.150202 4.798594 22 C 6.649919 7.249136 1.368421 8.006238 8.523548 23 C 2.362217 2.385844 8.619000 1.386518 1.385372 24 C 7.910591 7.750344 1.474956 9.259020 9.122023 25 C 4.563162 4.153241 7.360943 5.164614 4.793499 26 C 9.125141 9.111125 2.507862 10.487551 10.478516 27 C 8.100578 7.522429 2.484631 9.398257 8.895650 28 C 10.322000 10.106665 3.778901 11.675955 11.485583 29 C 9.424551 8.694647 3.764141 10.703946 10.055310 30 C 10.454995 9.919776 4.266326 11.773167 11.293302 31 C 11.809335 11.145950 5.704154 13.112147 12.508254 32 H 2.765070 3.850379 4.314419 3.986871 4.816047 33 H 4.126959 4.471833 3.645967 5.452986 5.723887 34 H 2.940818 4.203587 4.683366 4.227042 5.202784 35 H 4.552995 3.783905 4.074473 5.571170 4.943595 36 H 3.382646 2.971066 5.336165 4.160808 3.816937 37 H 4.574785 4.599952 4.290458 5.535734 5.552848 38 H 3.965792 2.849156 4.915192 5.015250 4.163804 39 H 3.355433 1.083591 6.553160 3.873194 2.147644 40 H 2.153562 3.872283 8.655190 1.082696 3.413642 41 H 3.839366 2.167224 8.874417 3.400804 1.083206 42 H 3.350510 4.680523 7.091953 4.010229 5.192452 43 H 7.564757 8.283644 2.213957 8.912318 9.546288 44 H 5.439064 4.675229 8.096957 5.915328 5.200590 45 H 9.247831 9.501937 2.735363 10.613315 10.843966 46 H 7.333165 6.558131 2.674587 8.586102 7.920553 47 H 11.257427 11.139693 4.654848 12.620172 12.517177 48 H 9.764243 8.779010 4.634041 10.988201 10.105063 21 22 23 24 25 21 C 0.000000 22 C 6.834498 0.000000 23 C 4.763206 8.826263 0.000000 24 C 7.918561 2.536225 9.771358 0.000000 25 C 2.090571 7.686480 5.241339 8.130983 0.000000 26 C 9.005613 3.021934 11.074666 1.401560 9.299445 27 C 8.076845 3.766379 9.719268 1.400871 7.939498 28 C 10.078216 4.403730 12.178657 2.422227 10.168678 29 C 9.254916 4.947753 10.954841 2.422341 8.936845 30 C 10.189544 5.201991 12.123355 2.791502 10.002854 31 C 11.449655 6.615625 13.400960 4.229346 11.118836 32 H 4.782956 4.228904 4.841627 5.697195 5.932382 33 H 3.245297 3.805277 6.104362 4.678557 3.886296 34 H 2.643852 4.449405 5.182160 5.972606 4.134355 35 H 6.319246 4.871611 5.701118 4.868270 6.500419 36 H 5.991338 5.797449 4.312187 6.378033 6.465424 37 H 6.880930 4.676030 5.939444 5.333232 7.533182 38 H 3.755153 5.621044 5.057347 5.620134 3.232274 39 H 4.662075 7.221793 3.371648 7.361524 4.222321 40 H 4.611037 8.521475 2.163210 9.986302 5.870903 41 H 5.629264 9.391835 2.141862 9.787513 5.300288 42 H 1.081129 6.865082 4.880352 8.264942 3.151532 43 H 7.554478 1.079955 9.795937 2.941352 8.472473 44 H 3.134869 8.532038 5.780411 8.736874 1.080458 45 H 9.156030 2.726776 11.318595 2.162244 9.672549 46 H 7.428874 4.031678 8.809754 2.147121 7.174827 47 H 10.954533 5.067168 13.172626 3.406379 11.107458 48 H 9.579525 5.889806 11.107493 3.406844 9.035465 26 27 28 29 30 26 C 0.000000 27 C 2.416713 0.000000 28 C 1.385892 2.791566 0.000000 29 C 2.791528 1.386811 2.429235 0.000000 30 C 2.407325 2.407334 1.400243 1.399308 0.000000 31 C 3.721388 3.721748 2.455372 2.454837 1.437844 32 H 6.804236 6.154696 8.075167 7.533782 8.392293 33 H 5.781544 4.956162 6.881191 6.201725 7.060249 34 H 7.005306 6.437381 8.236715 7.758281 8.566937 35 H 6.186523 4.671777 7.128403 5.855145 6.984795 36 H 7.651514 6.356739 8.710817 7.592785 8.683696 37 H 6.460461 5.542658 7.555817 6.783516 7.694974 38 H 6.961297 5.262211 7.824304 6.352888 7.558366 39 H 8.752522 6.954379 9.640188 8.034693 9.320133 40 H 11.156374 10.232411 12.393108 11.564890 12.578759 41 H 11.168635 9.430908 12.102195 10.511735 11.802503 42 H 9.282260 8.584866 10.434655 9.817794 10.676433 43 H 2.915797 4.303496 4.246145 5.301698 5.275626 44 H 9.911771 8.400065 10.679038 9.286998 10.392148 45 H 1.084375 3.404178 2.133788 3.875775 3.385830 46 H 3.394908 1.083519 3.875014 2.147766 3.393672 47 H 2.149010 3.875584 1.084049 3.410067 2.157393 48 H 3.875642 2.150497 3.409924 1.084140 2.156023 31 32 33 34 35 31 C 0.000000 32 H 9.801604 0.000000 33 H 8.386404 3.324472 0.000000 34 H 9.945100 2.569763 1.782287 0.000000 35 H 8.233568 3.061987 4.265046 4.704172 0.000000 36 H 9.968764 2.501507 4.744906 4.525793 1.777193 37 H 9.007896 2.487284 4.901175 4.837245 1.774730 38 H 8.739037 4.037589 2.572820 3.504351 3.447789 39 H 10.477563 4.306135 4.514277 4.664560 3.457430 40 H 13.944215 4.520344 6.131826 4.694805 6.455640 41 H 12.953500 5.790927 6.577678 6.209171 5.496476 42 H 11.983281 4.694680 3.636129 2.535623 6.709128 43 H 6.617540 5.164534 4.620986 5.210832 5.934205 44 H 11.419041 6.871381 4.775551 5.185995 7.111318 45 H 4.586957 6.823346 5.988143 7.011704 6.639574 46 H 4.599692 5.597022 4.451412 5.936364 3.835501 47 H 2.674831 8.949511 7.776957 9.077476 8.141720 48 H 2.673389 8.070933 6.686758 8.296275 6.085326 36 37 38 39 40 36 H 0.000000 37 H 1.773753 0.000000 38 H 3.962362 4.798109 0.000000 39 H 3.109802 4.645700 2.385011 0.000000 40 H 4.977710 6.202198 5.991814 4.955826 0.000000 41 H 4.475999 6.244932 4.721472 2.500492 4.298138 42 H 6.213852 7.001990 4.567988 5.327219 4.234843 43 H 6.841361 5.652799 6.599920 8.276346 9.361243 44 H 7.151266 8.291830 3.749339 4.583896 6.650974 45 H 7.948590 6.656747 7.482620 9.255524 11.194204 46 H 5.544364 4.958080 4.338290 5.932962 9.472121 47 H 9.689497 8.459202 8.859430 10.699557 13.300047 48 H 7.850471 7.209763 6.443875 8.013634 11.905820 41 42 43 44 45 41 H 0.000000 42 H 6.110104 0.000000 43 H 10.433487 7.516641 0.000000 44 H 5.507493 4.167970 9.321152 0.000000 45 H 11.605585 9.310850 2.267973 10.364848 0.000000 46 H 8.409882 8.004343 4.774053 7.603764 4.295989 47 H 13.154886 11.264145 4.701861 11.628341 2.460662 48 H 10.457074 10.232962 6.321271 9.269970 4.959857 46 47 48 46 H 0.000000 47 H 4.959047 0.000000 48 H 2.483455 4.302926 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889421 0.0618536 0.0598108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3616425962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.001304 -0.001421 -0.000544 Rot= 1.000000 0.000034 -0.000051 -0.000133 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3688 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3688 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88232419 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000171932 -0.000023314 0.000006480 2 9 0.000253852 0.000042742 0.000105148 3 9 0.000333608 0.000068542 0.000111868 4 8 -0.000042230 -0.000150551 0.000041522 5 7 -0.000027461 -0.000704115 0.000274849 6 7 -0.000150711 -0.000207290 0.000375147 7 7 -0.000495991 0.000504917 0.000300826 8 7 0.000717598 -0.000448797 -0.000280275 9 7 -0.000242179 -0.000050155 0.000104322 10 6 0.000189379 0.000065258 -0.000305337 11 6 0.000048500 -0.000059939 -0.000023769 12 6 -0.000125350 0.000121282 -0.000054501 13 6 0.000012737 0.000051477 0.000106596 14 6 -0.000012233 -0.000085818 -0.000114609 15 6 0.000227812 -0.000082429 -0.000170850 16 6 -0.000042066 0.000117103 -0.000056363 17 6 -0.000047191 0.000029487 -0.000013634 18 6 -0.000088590 0.000190330 -0.000015816 19 6 0.000168235 0.000026184 -0.000006288 20 6 0.000077489 -0.000047297 0.000096720 21 6 -0.000075106 0.000137543 0.000194206 22 6 0.000182473 -0.000035310 0.000008857 23 6 -0.000491496 -0.000089729 -0.000234036 24 6 0.000175312 -0.000058150 0.000026017 25 6 -0.000386462 0.000588488 -0.000428748 26 6 0.000009835 0.000107540 -0.000218410 27 6 -0.000030615 0.000044926 -0.000104628 28 6 -0.000298508 -0.000034474 -0.000019918 29 6 0.000006539 -0.000116006 0.000351984 30 6 0.000065948 0.000057965 -0.000131440 31 6 0.000356052 0.000072207 -0.000125992 32 1 -0.000048961 -0.000071818 0.000115218 33 1 0.000010689 -0.000048302 -0.000052512 34 1 -0.000141769 -0.000093710 0.000064226 35 1 -0.000021768 0.000052901 0.000148203 36 1 -0.000075659 0.000012413 -0.000016481 37 1 -0.000007854 -0.000017809 -0.000002471 38 1 0.000160103 0.000187791 -0.000128336 39 1 0.000079962 -0.000005237 0.000056045 40 1 -0.000006923 0.000006311 -0.000033172 41 1 -0.000040628 0.000001422 0.000029476 42 1 -0.000021566 -0.000053937 0.000047356 43 1 0.000043532 0.000001965 -0.000065599 44 1 -0.000012367 0.000051281 -0.000031100 45 1 -0.000047383 -0.000053924 0.000075518 46 1 -0.000087171 -0.000045361 0.000065291 47 1 0.000062816 0.000024202 -0.000051895 48 1 0.000057697 0.000019195 -0.000019695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717598 RMS 0.000181253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693881 RMS 0.000152150 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= -1.17D-05 DEPred=-3.13D-05 R= 3.74D-01 Trust test= 3.74D-01 RLast= 7.58D-02 DXMaxT set to 3.25D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00261 0.00363 0.00621 0.00678 0.00893 Eigenvalues --- 0.00998 0.01098 0.01251 0.01469 0.01526 Eigenvalues --- 0.01580 0.01671 0.01721 0.01736 0.01787 Eigenvalues --- 0.02001 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02165 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02273 0.02286 0.02324 0.02396 0.02494 Eigenvalues --- 0.02560 0.02567 0.02676 0.03944 0.04749 Eigenvalues --- 0.04990 0.05440 0.05631 0.05645 0.05709 Eigenvalues --- 0.05881 0.06607 0.07267 0.09193 0.12660 Eigenvalues --- 0.14463 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16027 0.16135 0.16853 Eigenvalues --- 0.17032 0.18168 0.20011 0.21749 0.22042 Eigenvalues --- 0.22302 0.22574 0.23100 0.23584 0.23811 Eigenvalues --- 0.23969 0.24139 0.24742 0.24848 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25081 0.25327 Eigenvalues --- 0.26545 0.27987 0.28782 0.29195 0.29528 Eigenvalues --- 0.29948 0.31727 0.32857 0.33981 0.34320 Eigenvalues --- 0.34458 0.34567 0.34586 0.34891 0.35155 Eigenvalues --- 0.35372 0.35454 0.35481 0.35507 0.35546 Eigenvalues --- 0.35611 0.35695 0.35829 0.35951 0.36044 Eigenvalues --- 0.36848 0.38504 0.39761 0.41876 0.42501 Eigenvalues --- 0.42995 0.43562 0.44868 0.45772 0.45916 Eigenvalues --- 0.46561 0.46839 0.47367 0.47509 0.47643 Eigenvalues --- 0.47904 0.48162 0.48217 0.49275 0.52602 Eigenvalues --- 0.53019 0.53436 0.54766 0.56855 0.59719 Eigenvalues --- 0.61845 0.65454 1.29578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.90691266D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35965 0.42976 0.19795 0.05189 -0.03925 Iteration 1 RMS(Cart)= 0.01364437 RMS(Int)= 0.00002456 Iteration 2 RMS(Cart)= 0.00006299 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29639 0.00004 0.00047 -0.00033 0.00015 3.29653 R2 3.24055 0.00023 -0.00005 0.00060 0.00055 3.24110 R3 2.55329 0.00017 -0.00002 0.00035 0.00033 2.55362 R4 2.53387 -0.00036 -0.00006 -0.00045 -0.00051 2.53336 R5 2.65975 0.00014 0.00041 -0.00051 -0.00009 2.65966 R6 1.83926 0.00015 0.00005 0.00003 0.00008 1.83934 R7 2.54890 0.00052 0.00074 -0.00050 0.00024 2.54914 R8 2.74208 0.00023 -0.00009 0.00013 0.00004 2.74213 R9 2.53469 -0.00005 -0.00023 0.00039 0.00015 2.53484 R10 2.45040 -0.00034 0.00009 -0.00056 -0.00047 2.44993 R11 2.60943 -0.00012 0.00066 -0.00103 -0.00037 2.60906 R12 2.49813 0.00003 -0.00027 0.00038 0.00010 2.49823 R13 2.50031 0.00002 0.00057 -0.00094 -0.00036 2.49994 R14 2.56201 -0.00033 0.00043 -0.00087 -0.00043 2.56158 R15 2.18860 -0.00027 0.00014 -0.00031 -0.00018 2.18842 R16 2.93863 0.00036 0.00153 -0.00122 0.00032 2.93895 R17 2.92461 -0.00000 0.00010 -0.00003 0.00008 2.92468 R18 2.89535 -0.00035 0.00025 -0.00102 -0.00076 2.89459 R19 2.89259 -0.00000 0.00049 -0.00065 -0.00016 2.89243 R20 2.84867 0.00009 0.00034 -0.00031 0.00003 2.84870 R21 2.06877 0.00014 -0.00040 0.00081 0.00042 2.06919 R22 2.06490 -0.00001 -0.00001 0.00002 0.00001 2.06491 R23 2.05943 0.00013 -0.00004 0.00026 0.00022 2.05965 R24 2.63399 -0.00029 -0.00010 -0.00034 -0.00044 2.63355 R25 2.63735 -0.00011 0.00054 -0.00085 -0.00031 2.63704 R26 2.06091 -0.00010 -0.00004 -0.00013 -0.00017 2.06074 R27 2.06417 0.00007 -0.00012 0.00029 0.00017 2.06434 R28 2.06361 0.00001 -0.00009 0.00014 0.00005 2.06366 R29 2.61545 -0.00006 -0.00013 0.00006 -0.00007 2.61538 R30 2.63072 0.00003 -0.00014 0.00018 0.00004 2.63075 R31 2.04769 0.00001 -0.00008 0.00015 0.00006 2.04775 R32 2.58594 -0.00006 -0.00020 0.00018 -0.00002 2.58592 R33 2.78726 0.00003 0.00030 -0.00033 -0.00004 2.78723 R34 2.62014 0.00009 0.00026 -0.00019 0.00007 2.62021 R35 2.04600 -0.00002 0.00012 -0.00019 -0.00007 2.04593 R36 2.61797 0.00002 0.00029 -0.00030 -0.00001 2.61796 R37 2.04696 -0.00001 0.00016 -0.00022 -0.00006 2.04690 R38 2.04304 0.00007 0.00009 -0.00001 0.00007 2.04311 R39 2.04082 -0.00002 0.00019 -0.00029 -0.00010 2.04072 R40 2.64856 -0.00017 0.00028 -0.00062 -0.00035 2.64822 R41 2.64726 -0.00008 0.00088 -0.00123 -0.00035 2.64692 R42 2.04177 0.00006 0.00017 -0.00014 0.00003 2.04180 R43 2.61896 -0.00007 -0.00020 0.00016 -0.00004 2.61892 R44 2.04917 0.00009 -0.00007 0.00026 0.00019 2.04936 R45 2.62069 0.00002 -0.00038 0.00050 0.00011 2.62081 R46 2.04755 0.00004 -0.00027 0.00041 0.00014 2.04770 R47 2.64608 -0.00006 0.00055 -0.00081 -0.00026 2.64582 R48 2.04856 0.00002 0.00005 -0.00002 0.00003 2.04859 R49 2.64431 -0.00011 0.00028 -0.00051 -0.00023 2.64408 R50 2.04873 0.00003 0.00013 -0.00011 0.00002 2.04875 R51 2.71713 0.00011 -0.00041 0.00071 0.00029 2.71742 A1 1.56123 -0.00002 0.00033 -0.00047 -0.00014 1.56109 A2 1.87523 0.00039 0.00134 -0.00063 0.00072 1.87595 A3 2.09705 0.00069 0.00055 0.00018 0.00073 2.09778 A4 1.91391 -0.00044 -0.00012 -0.00050 -0.00061 1.91329 A5 2.26363 -0.00025 -0.00023 0.00019 -0.00004 2.26360 A6 1.94934 0.00023 0.00027 0.00015 0.00043 1.94977 A7 1.79216 0.00052 0.00151 -0.00082 0.00069 1.79286 A8 1.79047 0.00061 0.00202 -0.00132 0.00070 1.79117 A9 1.87030 -0.00009 0.00120 -0.00040 0.00080 1.87110 A10 1.90083 0.00020 0.00138 -0.00040 0.00098 1.90181 A11 1.92883 0.00019 0.00011 0.00050 0.00061 1.92944 A12 1.92116 0.00019 -0.00074 0.00110 0.00037 1.92153 A13 1.91274 -0.00006 -0.00007 -0.00149 -0.00156 1.91118 A14 1.92910 -0.00042 -0.00180 0.00067 -0.00113 1.92797 A15 1.94127 -0.00016 0.00063 -0.00132 -0.00069 1.94058 A16 1.94831 0.00023 0.00065 0.00004 0.00069 1.94900 A17 1.85832 -0.00001 -0.00045 0.00028 -0.00016 1.85816 A18 1.92116 -0.00002 0.00036 -0.00038 -0.00002 1.92114 A19 1.91064 0.00004 -0.00060 0.00063 0.00003 1.91067 A20 1.88191 -0.00007 -0.00069 0.00085 0.00016 1.88208 A21 1.92698 0.00038 0.00006 0.00072 0.00078 1.92776 A22 1.89792 0.00010 0.00036 0.00067 0.00103 1.89895 A23 1.87851 -0.00030 -0.00063 -0.00026 -0.00089 1.87762 A24 1.89492 -0.00011 0.00097 -0.00130 -0.00033 1.89459 A25 1.95374 -0.00017 -0.00067 -0.00008 -0.00075 1.95299 A26 1.91108 0.00010 -0.00008 0.00031 0.00023 1.91131 A27 2.13303 -0.00051 -0.00053 -0.00029 -0.00082 2.13221 A28 2.11506 0.00034 0.00054 -0.00004 0.00049 2.11556 A29 2.03510 0.00016 -0.00001 0.00033 0.00032 2.03542 A30 1.91930 -0.00018 0.00031 -0.00132 -0.00101 1.91829 A31 1.92897 -0.00001 0.00024 -0.00035 -0.00010 1.92887 A32 1.91831 0.00004 -0.00023 0.00053 0.00030 1.91861 A33 1.90250 0.00009 -0.00007 0.00042 0.00034 1.90284 A34 1.89900 0.00006 -0.00000 0.00021 0.00021 1.89921 A35 1.89527 0.00001 -0.00025 0.00054 0.00029 1.89556 A36 1.98912 -0.00008 -0.00051 0.00042 -0.00009 1.98903 A37 2.11281 0.00014 0.00009 0.00034 0.00043 2.11324 A38 2.18125 -0.00006 0.00041 -0.00074 -0.00033 2.18092 A39 2.07518 -0.00027 -0.00025 -0.00033 -0.00058 2.07460 A40 2.04795 0.00030 0.00008 0.00061 0.00069 2.04864 A41 2.16002 -0.00003 0.00016 -0.00027 -0.00011 2.15991 A42 2.12767 -0.00010 -0.00007 -0.00018 -0.00025 2.12742 A43 2.06425 -0.00005 0.00005 -0.00054 -0.00049 2.06376 A44 2.09124 0.00015 0.00001 0.00072 0.00073 2.09197 A45 2.00368 -0.00004 -0.00007 -0.00005 -0.00012 2.00356 A46 2.07679 -0.00007 0.00074 -0.00121 -0.00047 2.07632 A47 2.20269 0.00012 -0.00066 0.00126 0.00059 2.20328 A48 2.04194 0.00002 -0.00012 0.00024 0.00012 2.04206 A49 2.11437 0.00002 0.00003 0.00008 0.00010 2.11448 A50 2.12687 -0.00004 0.00009 -0.00031 -0.00022 2.12665 A51 2.06660 0.00003 -0.00004 0.00024 0.00020 2.06679 A52 2.12437 0.00003 0.00004 0.00013 0.00016 2.12453 A53 2.09222 -0.00006 0.00000 -0.00036 -0.00036 2.09186 A54 1.92558 -0.00008 -0.00119 0.00122 0.00003 1.92561 A55 2.13934 0.00002 0.00003 0.00005 0.00008 2.13942 A56 2.21822 0.00005 0.00115 -0.00124 -0.00009 2.21813 A57 1.92138 -0.00009 -0.00002 -0.00005 -0.00007 1.92131 A58 2.10913 0.00012 0.00020 0.00014 0.00034 2.10947 A59 2.25264 -0.00003 -0.00017 -0.00011 -0.00028 2.25236 A60 2.06659 0.00001 0.00006 -0.00002 0.00004 2.06663 A61 2.08155 0.00007 -0.00013 0.00037 0.00024 2.08179 A62 2.13504 -0.00009 0.00007 -0.00035 -0.00028 2.13476 A63 2.11753 0.00008 -0.00092 0.00143 0.00052 2.11804 A64 2.08582 -0.00008 0.00064 -0.00109 -0.00046 2.08536 A65 2.07984 -0.00000 0.00028 -0.00034 -0.00006 2.07978 A66 2.00243 -0.00061 -0.00222 0.00145 -0.00077 2.00166 A67 2.12401 0.00032 0.00091 -0.00044 0.00048 2.12449 A68 2.15673 0.00030 0.00130 -0.00101 0.00029 2.15702 A69 2.10624 0.00002 -0.00021 0.00029 0.00008 2.10631 A70 2.10020 -0.00006 0.00018 -0.00047 -0.00029 2.09990 A71 2.07668 0.00004 0.00004 0.00018 0.00021 2.07690 A72 2.10612 -0.00008 0.00004 -0.00030 -0.00026 2.10586 A73 2.07766 -0.00008 0.00038 -0.00094 -0.00056 2.07711 A74 2.09940 0.00015 -0.00042 0.00124 0.00082 2.10022 A75 2.08645 0.00009 -0.00029 0.00061 0.00033 2.08678 A76 2.10210 0.00004 -0.00028 0.00063 0.00035 2.10245 A77 2.09461 -0.00013 0.00057 -0.00125 -0.00068 2.09393 A78 2.08649 0.00014 -0.00053 0.00112 0.00059 2.08708 A79 2.10307 -0.00001 0.00003 0.00004 0.00007 2.10314 A80 2.09362 -0.00013 0.00050 -0.00116 -0.00066 2.09296 A81 2.10121 -0.00017 0.00071 -0.00139 -0.00068 2.10053 A82 2.09080 0.00005 -0.00033 0.00056 0.00023 2.09103 A83 2.09118 0.00012 -0.00038 0.00083 0.00045 2.09162 A84 3.14153 0.00002 0.00051 -0.00101 -0.00050 3.14103 A85 3.14199 -0.00002 -0.00041 0.00002 -0.00039 3.14159 D1 0.00627 0.00001 0.00030 -0.00079 -0.00049 0.00578 D2 -3.13892 0.00001 -0.00155 0.00239 0.00084 -3.13807 D3 -0.00679 0.00002 0.00010 0.00087 0.00097 -0.00582 D4 3.12589 0.00000 0.00069 -0.00051 0.00018 3.12606 D5 -2.89623 -0.00005 0.00189 -0.00180 0.00009 -2.89614 D6 -0.81849 0.00024 0.00245 -0.00093 0.00152 -0.81697 D7 1.30380 -0.00003 0.00118 -0.00004 0.00114 1.30494 D8 3.02921 -0.00006 0.00085 -0.00183 -0.00098 3.02823 D9 0.01493 -0.00007 -0.00063 -0.00093 -0.00157 0.01336 D10 -1.02054 -0.00012 -0.00413 0.00305 -0.00108 -1.02162 D11 1.05670 0.00003 -0.00269 0.00230 -0.00039 1.05631 D12 3.12548 0.00004 -0.00294 0.00288 -0.00006 3.12542 D13 1.96503 -0.00011 -0.00229 0.00189 -0.00039 1.96463 D14 -2.24091 0.00005 -0.00085 0.00114 0.00030 -2.24062 D15 -0.17214 0.00006 -0.00110 0.00173 0.00063 -0.17151 D16 -0.02080 0.00008 0.00056 0.00113 0.00169 -0.01911 D17 3.12954 0.00004 0.00150 -0.00175 -0.00025 3.12929 D18 -3.01922 -0.00002 -0.00118 0.00215 0.00097 -3.01825 D19 0.13112 -0.00006 -0.00024 -0.00073 -0.00097 0.13014 D20 -0.00381 -0.00003 -0.00060 0.00046 -0.00015 -0.00396 D21 3.14154 -0.00004 0.00132 -0.00287 -0.00154 3.14000 D22 -0.00167 0.00005 0.00070 0.00024 0.00094 -0.00073 D23 -3.13470 0.00001 -0.00020 0.00032 0.00012 -3.13458 D24 -0.00466 0.00004 0.00056 0.00043 0.00098 -0.00368 D25 3.13227 0.00002 0.00042 -0.00021 0.00020 3.13247 D26 0.01654 -0.00003 -0.00018 -0.00081 -0.00099 0.01555 D27 -3.13429 0.00001 -0.00118 0.00224 0.00106 -3.13323 D28 -0.00726 -0.00001 -0.00025 0.00023 -0.00002 -0.00728 D29 3.13909 0.00002 -0.00011 0.00088 0.00077 3.13986 D30 -0.92554 0.00001 -0.00264 -0.00310 -0.00574 -0.93128 D31 1.22777 0.00002 -0.00124 -0.00453 -0.00577 1.22200 D32 -3.00587 0.00006 -0.00199 -0.00331 -0.00529 -3.01116 D33 -2.99012 -0.00029 -0.00459 -0.00300 -0.00759 -2.99771 D34 -0.83681 -0.00027 -0.00319 -0.00442 -0.00761 -0.84442 D35 1.21274 -0.00024 -0.00393 -0.00321 -0.00714 1.20559 D36 1.16793 0.00015 -0.00183 -0.00357 -0.00541 1.16252 D37 -2.96194 0.00017 -0.00044 -0.00500 -0.00544 -2.96738 D38 -0.91240 0.00020 -0.00118 -0.00378 -0.00496 -0.91736 D39 1.27882 0.00029 0.01016 0.00155 0.01171 1.29053 D40 -0.80025 0.00001 0.00909 0.00111 0.01020 -0.79005 D41 -2.91197 0.00006 0.00896 0.00165 0.01061 -2.90135 D42 -2.95868 0.00041 0.01200 0.00147 0.01347 -2.94521 D43 1.24543 0.00013 0.01093 0.00103 0.01196 1.25739 D44 -0.86628 0.00018 0.01080 0.00157 0.01237 -0.85391 D45 -0.84330 0.00019 0.01026 0.00077 0.01103 -0.83228 D46 -2.92237 -0.00010 0.00919 0.00033 0.00952 -2.91286 D47 1.24910 -0.00004 0.00906 0.00087 0.00993 1.25903 D48 -3.04959 0.00002 0.00482 0.00047 0.00529 -3.04430 D49 0.09193 0.00001 0.00233 0.00381 0.00614 0.09807 D50 1.17628 0.00005 0.00333 0.00156 0.00489 1.18117 D51 -1.96538 0.00004 0.00083 0.00491 0.00574 -1.95964 D52 -0.94409 0.00013 0.00544 0.00074 0.00618 -0.93791 D53 2.19744 0.00011 0.00295 0.00408 0.00703 2.20446 D54 1.10507 0.00009 0.00265 -0.00080 0.00185 1.10692 D55 -0.99623 0.00011 0.00239 -0.00024 0.00214 -0.99409 D56 -3.08790 0.00008 0.00270 -0.00104 0.00166 -3.08624 D57 -1.06368 -0.00007 0.00112 0.00034 0.00146 -1.06222 D58 3.11821 -0.00005 0.00085 0.00090 0.00176 3.11996 D59 1.02653 -0.00008 0.00116 0.00011 0.00127 1.02781 D60 -3.12932 0.00000 0.00210 -0.00085 0.00125 -3.12807 D61 1.05256 0.00002 0.00184 -0.00029 0.00155 1.05411 D62 -1.03911 -0.00001 0.00215 -0.00108 0.00106 -1.03805 D63 1.86513 0.00004 0.00096 -0.00169 -0.00073 1.86440 D64 -1.28047 0.00005 -0.00109 0.00185 0.00076 -1.27971 D65 -2.25338 -0.00003 0.00249 -0.00364 -0.00114 -2.25452 D66 0.88421 -0.00002 0.00043 -0.00009 0.00034 0.88455 D67 -0.17014 -0.00003 0.00156 -0.00258 -0.00102 -0.17116 D68 2.96744 -0.00003 -0.00050 0.00097 0.00047 2.96791 D69 0.00681 0.00000 0.00007 0.00012 0.00018 0.00699 D70 3.13934 0.00000 -0.00090 0.00148 0.00057 3.13991 D71 -3.13472 0.00002 0.00245 -0.00308 -0.00063 -3.13534 D72 -0.00219 0.00002 0.00149 -0.00172 -0.00024 -0.00243 D73 -3.14122 -0.00001 0.00061 -0.00131 -0.00070 3.14127 D74 0.00906 0.00001 0.00055 -0.00103 -0.00049 0.00858 D75 0.00031 -0.00003 -0.00175 0.00185 0.00010 0.00041 D76 -3.13260 -0.00001 -0.00181 0.00213 0.00032 -3.13228 D77 3.13532 -0.00001 -0.00124 0.00176 0.00052 3.13584 D78 -0.00461 -0.00000 -0.00093 0.00142 0.00049 -0.00412 D79 0.00266 -0.00000 -0.00028 0.00042 0.00014 0.00281 D80 -3.13727 0.00000 0.00003 0.00008 0.00012 -3.13715 D81 0.00094 0.00002 0.00083 -0.00072 0.00011 0.00105 D82 -3.13946 0.00000 0.00051 -0.00073 -0.00021 -3.13968 D83 3.13371 -0.00000 0.00090 -0.00101 -0.00011 3.13360 D84 -0.00669 -0.00002 0.00058 -0.00101 -0.00044 -0.00713 D85 0.00632 -0.00004 -0.00046 -0.00083 -0.00129 0.00503 D86 -3.12542 -0.00003 -0.00112 0.00070 -0.00041 -3.12583 D87 3.13862 -0.00000 0.00052 -0.00092 -0.00040 3.13822 D88 0.00689 0.00001 -0.00014 0.00061 0.00047 0.00736 D89 -2.95290 0.00001 0.00081 -0.00073 0.00008 -2.95282 D90 0.18823 0.00002 0.00123 -0.00100 0.00024 0.18846 D91 0.19833 -0.00003 -0.00020 -0.00064 -0.00084 0.19749 D92 -2.94373 -0.00002 0.00022 -0.00091 -0.00068 -2.94441 D93 3.14068 0.00001 0.00046 -0.00032 0.00014 3.14082 D94 -0.00128 -0.00001 -0.00074 0.00084 0.00009 -0.00118 D95 -0.00259 0.00001 0.00014 0.00002 0.00016 -0.00242 D96 3.13865 -0.00001 -0.00106 0.00118 0.00012 3.13876 D97 3.14079 -0.00002 -0.00073 0.00047 -0.00026 3.14053 D98 -0.00044 0.00000 0.00048 -0.00069 -0.00021 -0.00066 D99 -0.00197 -0.00001 -0.00042 0.00048 0.00006 -0.00191 D100 3.13998 0.00001 0.00079 -0.00068 0.00011 3.14009 D101 -3.13387 0.00001 0.00018 0.00009 0.00027 -3.13359 D102 0.02069 0.00001 -0.00013 0.00067 0.00054 0.02123 D103 0.00819 0.00000 -0.00024 0.00036 0.00012 0.00831 D104 -3.12043 0.00001 -0.00056 0.00094 0.00039 -3.12005 D105 3.13566 -0.00001 -0.00010 -0.00021 -0.00031 3.13535 D106 -0.00291 -0.00001 0.00008 -0.00054 -0.00046 -0.00337 D107 -0.00639 -0.00000 0.00031 -0.00047 -0.00016 -0.00655 D108 3.13823 -0.00000 0.00050 -0.00080 -0.00031 3.13792 D109 -0.00465 0.00000 0.00004 -0.00002 0.00002 -0.00463 D110 -3.13946 0.00000 -0.00012 0.00017 0.00004 -3.13942 D111 3.12415 -0.00000 0.00035 -0.00060 -0.00025 3.12390 D112 -0.01066 -0.00000 0.00019 -0.00041 -0.00022 -0.01088 D113 0.00108 -0.00000 -0.00018 0.00024 0.00006 0.00114 D114 -3.13885 0.00000 0.00009 -0.00008 0.00001 -3.13884 D115 3.13962 0.00000 -0.00037 0.00058 0.00021 3.13982 D116 -0.00032 0.00000 -0.00009 0.00025 0.00016 -0.00016 D117 -0.00077 -0.00000 0.00009 -0.00021 -0.00012 -0.00089 D118 -3.13901 -0.00000 -0.00017 0.00006 -0.00011 -3.13912 D119 3.13407 -0.00000 0.00025 -0.00039 -0.00014 3.13393 D120 -0.00416 -0.00000 -0.00001 -0.00012 -0.00013 -0.00430 D121 0.00255 0.00000 -0.00002 0.00010 0.00008 0.00263 D122 3.14078 0.00000 0.00025 -0.00017 0.00007 3.14085 D123 -3.14070 0.00000 -0.00029 0.00043 0.00013 -3.14056 D124 -0.00246 0.00000 -0.00003 0.00015 0.00012 -0.00234 Item Value Threshold Converged? Maximum Force 0.000694 0.000002 NO RMS Force 0.000152 0.000001 NO Maximum Displacement 0.081572 0.000006 NO RMS Displacement 0.013637 0.000004 NO Predicted change in Energy=-1.446762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759712 -1.552822 2.614691 2 9 0 -3.556776 -0.926244 1.740005 3 9 0 -6.937195 -0.984751 -1.494731 4 8 0 -0.780927 0.303815 -1.219242 5 7 0 -2.203893 2.005013 0.783494 6 7 0 1.568956 -1.037186 0.239784 7 7 0 -1.991321 2.743017 -0.325480 8 7 0 -3.830571 3.466422 0.758912 9 7 0 8.694457 0.784249 -1.733815 10 6 0 -1.505994 -0.180611 -0.114492 11 6 0 -0.867924 -1.538530 0.294949 12 6 0 -1.388736 0.834098 1.048228 13 6 0 -2.975162 -0.398268 -0.489226 14 6 0 -0.786372 -2.493582 -0.898360 15 6 0 0.499205 -1.350697 0.901687 16 6 0 -3.934578 -0.765176 0.452610 17 6 0 -3.417905 -0.237388 -1.802776 18 6 0 2.669469 -0.933517 1.067031 19 6 0 -5.269942 -0.968392 0.151009 20 6 0 -4.749524 -0.431916 -2.159129 21 6 0 -3.308525 2.439039 1.408565 22 6 0 2.417722 -1.175751 2.390091 23 6 0 -5.650326 -0.794193 -1.170922 24 6 0 3.973513 -0.573801 0.479226 25 6 0 -2.990788 3.607818 -0.295712 26 6 0 5.159074 -0.671270 1.220036 27 6 0 4.031974 -0.125534 -0.846505 28 6 0 6.375791 -0.320589 0.656773 29 6 0 5.244147 0.226174 -1.421266 30 6 0 6.419385 0.130247 -0.668047 31 6 0 7.679414 0.492593 -1.258702 32 1 0 -1.519408 -1.968562 1.062801 33 1 0 -0.344567 1.144216 1.135044 34 1 0 -1.721850 0.408207 1.994576 35 1 0 -0.127965 -2.078301 -1.662055 36 1 0 -1.777162 -2.652105 -1.330271 37 1 0 -0.388128 -3.458160 -0.576580 38 1 0 -1.020274 1.239699 -1.338497 39 1 0 -2.692043 0.039115 -2.558363 40 1 0 -5.980845 -1.249137 0.917788 41 1 0 -5.089943 -0.308001 -3.179925 42 1 0 -3.679079 1.986012 2.317620 43 1 0 3.097493 -1.145430 3.228650 44 1 0 -3.110260 4.364490 -1.057685 45 1 0 5.137967 -1.035041 2.241461 46 1 0 3.114172 -0.054398 -1.418130 47 1 0 7.290976 -0.399302 1.232481 48 1 0 5.286156 0.575246 -2.446822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448567 0.000000 3 F 8.743709 4.679121 0.000000 4 O 4.529870 4.239756 6.295708 0.000000 5 N 4.979401 3.367116 6.044266 2.988288 0.000000 6 N 2.561433 5.341919 8.681354 3.073921 4.876986 7 N 5.887871 4.492255 6.302784 2.865933 1.348948 8 N 7.050349 4.509214 5.877327 4.818248 2.186870 9 N 9.345137 12.848577 15.733248 9.501500 11.251718 10 C 3.803266 2.863710 5.661241 1.407432 2.463817 11 C 2.833833 3.113359 6.351825 2.386332 3.818401 12 C 3.573098 2.877109 6.368694 2.406669 1.451071 13 C 4.991651 2.363578 4.129493 2.416715 2.826736 14 C 3.951827 4.134327 6.361200 2.815745 5.007530 15 C 1.744449 4.163402 7.821559 2.979008 4.310626 16 C 5.227939 1.351319 3.585535 3.726037 3.283094 17 C 6.220681 3.611801 3.610934 2.754463 3.631939 18 C 2.534948 6.262513 9.942497 4.320100 5.697808 19 C 6.539726 2.337011 2.342747 4.862854 4.317618 20 C 7.375465 4.107341 2.352224 4.144207 4.591066 21 C 5.825826 3.390664 5.772236 4.225317 1.341381 22 C 1.715116 6.014939 10.131278 5.044577 5.835901 23 C 7.482979 3.588019 1.340596 4.991894 4.851102 24 C 3.980855 7.643234 11.095447 5.124422 6.700986 25 C 7.012054 5.002219 6.172801 4.080788 2.086353 26 C 4.698572 8.735068 12.401127 6.494958 7.846422 27 C 4.972397 8.057313 11.021848 4.846369 6.788385 28 C 6.073893 10.009800 13.502062 7.424818 8.890189 29 C 6.289987 9.422205 12.241602 6.028959 7.968597 30 C 6.755811 10.316912 13.428510 7.223464 8.943302 31 C 8.189577 11.715686 14.692975 8.462539 10.204790 32 H 2.788475 2.386609 6.071349 3.304054 4.041761 33 H 3.268456 3.869247 7.410194 2.537587 2.078859 34 H 3.223094 2.283094 6.427707 3.350353 2.061280 35 H 4.399393 4.965681 6.898512 2.509366 5.192653 36 H 4.817352 3.946165 5.425225 3.121262 5.132139 37 H 3.889995 4.670920 7.060527 3.836634 5.915494 38 H 5.156959 4.538978 6.323176 0.973339 2.547451 39 H 6.419453 4.489504 4.494545 2.348548 3.907820 40 H 6.957501 2.580002 2.608592 5.832470 4.987273 41 H 8.327402 5.190235 2.590407 4.773491 5.421071 42 H 5.684582 2.971502 5.828788 4.872214 2.128397 43 H 2.451150 6.822273 11.091940 6.076693 6.633911 44 H 7.967284 6.001526 6.591724 4.684120 3.127071 45 H 4.424535 8.709870 12.640063 6.985865 8.079016 46 H 4.904325 7.432057 10.094623 3.916589 6.113112 47 H 6.774845 10.872395 14.499011 8.465279 9.804839 48 H 7.115917 9.898557 12.359222 6.195976 8.281305 6 7 8 9 10 6 N 0.000000 7 N 5.223508 0.000000 8 N 7.050310 2.254343 0.000000 9 N 7.614820 10.954727 13.049294 0.000000 10 C 3.211628 2.971138 4.412181 10.373156 0.000000 11 C 2.488529 4.469743 5.834559 10.047404 1.555223 12 C 3.592107 2.427788 3.602137 10.460068 1.547676 13 C 4.646362 3.295820 4.150350 11.795226 1.531749 14 C 2.993999 5.403893 6.894588 10.066195 2.546005 15 C 1.296446 4.946428 6.478578 8.869387 2.534274 16 C 5.514361 4.085229 4.243944 12.910217 2.561512 17 C 5.447983 3.619442 4.522250 12.155568 2.551261 18 C 1.380657 6.097455 7.855248 6.862648 4.404243 19 C 6.839820 4.975033 4.702011 14.199604 3.854658 20 C 6.785597 4.588044 4.955449 13.505576 3.842418 21 C 6.102460 2.198714 1.322912 12.517367 3.525817 22 C 2.315906 6.493899 7.953092 7.761804 4.760125 23 C 7.359835 5.158967 5.018825 14.442338 4.320649 24 C 2.460478 6.872269 8.792346 5.387873 5.525585 25 C 6.531009 1.322006 1.355530 12.107255 4.073038 26 C 3.739483 8.073049 9.906909 4.831429 6.815045 27 C 2.842111 6.691796 8.791992 4.832574 5.586409 28 C 4.877812 8.964322 10.886767 3.508817 7.920668 29 C 4.226369 7.738685 9.879417 3.509099 6.887491 30 C 5.070870 8.813847 10.873264 2.596061 7.950767 31 C 6.474827 9.972885 12.057951 1.158062 9.280848 32 H 3.329085 4.934471 5.913787 10.941758 2.140787 33 H 3.036705 2.720495 4.205513 9.490199 2.159958 34 H 3.999733 3.302516 3.914875 11.069858 2.200334 35 H 2.753263 5.338880 7.093259 9.275477 2.809830 36 H 4.033552 5.492068 6.783624 11.028426 2.767659 37 H 3.218345 6.409983 7.847534 10.091114 3.493634 38 H 3.792004 2.056478 4.153937 9.733432 1.936851 39 H 5.210007 3.576013 4.903773 11.440607 2.725343 40 H 7.583146 5.779214 5.185114 15.050919 4.715044 41 H 7.521108 5.201734 5.598815 13.903019 4.717817 42 H 6.403046 3.226075 2.155025 13.075273 3.915574 43 H 3.358789 7.324472 8.681408 7.725007 5.770578 44 H 7.263374 2.101743 2.150675 12.354215 4.911336 45 H 4.092011 8.466974 10.143756 5.635713 7.100900 46 H 2.470272 5.923299 8.084871 5.651776 4.802222 47 H 5.842419 9.922825 11.783756 3.488476 8.902182 48 H 4.861622 7.884224 10.087137 3.488349 7.221106 11 12 13 14 15 11 C 0.000000 12 C 2.543234 0.000000 13 C 2.521027 2.529672 0.000000 14 C 1.530609 3.901987 3.057537 0.000000 15 C 1.507466 2.891215 3.861733 2.489791 0.000000 16 C 3.166591 3.064923 1.393613 3.837149 4.494768 17 C 3.549060 3.659759 1.395463 3.582367 4.888490 18 C 3.670872 4.426493 5.879650 4.270761 2.216173 19 C 4.441118 4.372383 2.449685 4.850750 5.830328 20 C 4.723760 4.815062 2.436815 4.641830 6.145072 21 C 4.797679 2.528096 3.429730 6.001159 5.396094 22 C 3.913655 4.508793 6.162641 4.776694 2.434473 23 C 5.057092 5.073175 2.788901 5.159483 6.513227 24 C 4.940058 5.573119 7.018033 5.314113 3.585088 25 C 5.598243 3.473653 4.010787 6.515344 6.180670 26 C 6.158948 6.720823 8.316363 6.569379 4.719888 27 C 5.225752 5.821942 7.021537 5.369059 4.127670 28 C 7.354298 7.859670 9.421234 7.644403 5.971211 29 C 6.589157 7.103739 8.295520 6.636087 5.513357 30 C 7.537709 8.025445 9.411101 7.672057 6.301253 31 C 8.921675 9.363220 10.719408 8.984242 7.721425 32 H 1.094968 2.805743 2.644585 2.158504 2.117195 33 H 2.859508 1.092703 3.455074 4.190882 2.644049 34 H 2.721710 1.089919 2.896630 4.202925 3.036649 35 H 2.160731 4.173398 3.507787 1.090498 2.737795 36 H 2.169816 4.238130 2.687442 1.092402 3.443420 37 H 2.162117 4.697308 4.007906 1.092041 2.722873 38 H 3.226440 2.448823 2.688082 3.766406 3.746651 39 H 3.736009 3.916390 2.133726 3.577953 4.907911 40 H 5.158840 5.044239 3.426047 5.641772 6.480866 41 H 5.604855 5.734161 3.423494 5.338823 6.998953 42 H 4.941273 2.860757 3.749490 6.227121 5.531415 43 H 4.948299 5.366472 7.159469 5.825301 3.493994 44 H 6.457812 4.456701 4.798465 7.242858 7.037808 45 H 6.333493 6.893136 8.583996 6.861749 4.838672 46 H 4.581962 5.210425 6.169367 4.629689 3.728269 47 H 8.291228 8.768844 10.409509 8.612203 6.866057 48 H 7.061024 7.539002 8.545717 6.977896 6.151151 16 17 18 19 20 16 C 0.000000 17 C 2.373242 0.000000 18 C 6.634704 6.765834 0.000000 19 C 1.384000 2.789566 7.992156 0.000000 20 C 2.756153 1.392134 8.105626 2.428040 0.000000 21 C 3.401880 4.181857 6.872204 4.127854 4.800760 22 C 6.653880 7.246738 1.368409 8.009785 8.521626 23 C 2.362306 2.385995 8.616660 1.386556 1.385367 24 C 7.910451 7.742982 1.474937 9.257693 9.114407 25 C 4.535835 4.152020 7.383718 5.131841 4.783818 26 C 9.126460 9.104407 2.508050 10.487872 10.471693 27 C 8.097086 7.511835 2.484125 9.393140 8.884343 28 C 10.321969 10.098158 3.778996 11.674696 11.476686 29 C 9.420360 8.682833 3.763704 10.697901 10.042459 30 C 10.452857 9.909342 4.266610 11.769376 11.282016 31 C 11.806583 11.134603 5.704592 13.107539 12.495759 32 H 2.766499 3.848739 4.314861 3.987256 4.814121 33 H 4.123066 4.470461 3.661422 5.448922 5.721836 34 H 2.941199 4.208714 4.684469 4.228796 5.208251 35 H 4.548231 3.772595 4.072355 5.564083 4.931174 36 H 3.375442 2.957391 5.336021 4.150734 3.801472 37 H 4.570416 4.588735 4.292340 5.528149 5.539350 38 H 3.964942 2.854116 4.911582 5.015373 4.168338 39 H 3.355106 1.083624 6.544869 3.873154 2.148135 40 H 2.153559 3.872178 8.657357 1.082659 3.413417 41 H 3.839165 2.167311 8.867716 3.400534 1.083174 42 H 3.333553 4.689283 7.098710 3.994189 5.199375 43 H 7.569744 8.281921 2.213755 8.917241 9.545310 44 H 5.410543 4.671947 8.123335 5.879183 5.187087 45 H 9.251156 9.497108 2.735521 10.615978 10.839346 46 H 7.327329 6.545951 2.673319 8.578516 7.907548 47 H 11.258559 11.131898 4.655222 12.620226 12.509106 48 H 9.758349 8.765606 4.633635 10.980106 10.090194 21 22 23 24 25 21 C 0.000000 22 C 6.842515 0.000000 23 C 4.753058 8.827219 0.000000 24 C 7.935298 2.536579 9.766771 0.000000 25 C 2.090828 7.703768 5.216975 8.160144 0.000000 26 C 9.022738 3.023002 11.071355 1.401376 9.328897 27 C 8.096006 3.766208 9.710782 1.400687 7.972482 28 C 10.097857 4.404770 12.173424 2.422102 10.201588 29 C 9.276471 4.947779 10.945015 2.422054 8.973100 30 C 10.211517 5.202994 12.115502 2.791812 10.039098 31 C 11.473351 6.616832 13.391994 4.229811 11.157293 32 H 4.769427 4.229804 4.840779 5.697200 5.925076 33 H 3.245987 3.819376 6.101310 4.693345 3.888300 34 H 2.642957 4.449878 5.186430 5.974762 4.134384 35 H 6.320682 4.869806 5.690924 4.865257 6.511113 36 H 5.980472 5.798083 4.298678 6.376824 6.459863 37 H 6.873607 4.677962 5.927958 5.334619 7.535301 38 H 3.771055 5.617525 5.059860 5.615230 3.252431 39 H 4.677200 7.216148 3.372066 7.350663 4.236092 40 H 4.580916 8.526957 2.163082 9.986874 5.831212 41 H 5.636836 9.388456 2.141613 9.777846 5.297053 42 H 1.081168 6.868259 4.877014 8.276140 3.151746 43 H 7.562949 1.079903 9.798160 2.941683 8.490092 44 H 3.135133 8.552194 5.751240 8.770898 1.080477 45 H 9.170942 2.727933 11.317668 2.161982 9.698970 46 H 7.447044 4.030511 8.799138 2.146673 7.207092 47 H 10.974362 5.068683 13.168507 3.406378 11.140334 48 H 9.602409 5.889790 11.095491 3.406626 9.073673 26 27 28 29 30 26 C 0.000000 27 C 2.416355 0.000000 28 C 1.385872 2.791302 0.000000 29 C 2.790899 1.386871 2.428542 0.000000 30 C 2.407420 2.407697 1.400107 1.399188 0.000000 31 C 3.721670 3.722339 2.455554 2.455185 1.437999 32 H 6.805131 6.153052 8.075570 7.532140 8.391977 33 H 5.795971 4.969196 6.894752 6.213794 7.073211 34 H 7.008017 6.439186 8.239700 7.760556 8.570096 35 H 6.183766 4.667282 7.124981 5.850485 6.980941 36 H 7.651087 6.353239 8.709474 7.588909 8.681210 37 H 6.462665 5.542253 7.557520 6.783092 7.695926 38 H 6.955734 5.256532 7.817760 6.346420 7.551749 39 H 8.741910 6.940459 9.627674 8.019420 9.305898 40 H 11.158991 10.228967 12.394223 11.560629 12.577094 41 H 11.159479 9.417405 12.090636 10.496268 11.788394 42 H 9.294019 8.598294 10.448886 9.833629 10.692851 43 H 2.917100 4.303526 4.247605 5.301994 5.276984 44 H 9.946295 8.438982 10.717952 9.330271 10.435266 45 H 1.084475 3.403816 2.133984 3.875243 3.386025 46 H 3.394418 1.083594 3.874821 2.148377 3.394283 47 H 2.149216 3.875336 1.084066 3.409267 2.156872 48 H 3.875022 2.150599 3.409124 1.084150 2.155522 31 32 33 34 35 31 C 0.000000 32 H 9.801275 0.000000 33 H 8.398744 3.327891 0.000000 34 H 9.948603 2.560902 1.782530 0.000000 35 H 8.229664 3.061534 4.272622 4.700440 0.000000 36 H 9.965996 2.502091 4.747858 4.519201 1.777408 37 H 9.008828 2.487220 4.910542 4.830989 1.774810 38 H 8.732073 4.038354 2.565950 3.506132 3.451091 39 H 10.462404 4.303332 4.513662 4.669770 3.444026 40 H 13.941786 4.521396 6.127232 4.695242 6.449752 41 H 12.937872 5.788515 6.576206 6.215502 5.482620 42 H 12.001489 4.677329 3.636768 2.534674 6.705733 43 H 6.619172 5.165678 4.633945 5.211794 5.932354 44 H 11.465124 6.865480 4.777790 5.186150 7.125230 45 H 4.587348 6.825052 6.002624 7.014343 6.637460 46 H 4.600658 5.593666 4.462986 5.936975 3.829770 47 H 2.674388 8.950656 7.790601 9.080964 8.138677 48 H 2.673228 8.068712 6.697650 8.298558 6.080286 36 37 38 39 40 36 H 0.000000 37 H 1.774032 0.000000 38 H 3.964731 4.801043 0.000000 39 H 3.096431 4.633187 2.392549 0.000000 40 H 4.969209 6.196079 5.991026 4.955747 0.000000 41 H 4.459884 6.229605 4.727414 2.501351 4.297754 42 H 6.199719 6.988974 4.581857 5.342270 4.209969 43 H 6.842229 5.654914 6.595732 8.271119 9.368408 44 H 7.147312 8.296706 3.769777 4.597370 6.607235 45 H 7.949287 6.659624 7.477598 9.246685 11.199371 46 H 5.539038 4.955796 4.332975 5.917855 9.465899 47 H 9.688857 8.461558 8.852860 10.687534 13.302725 48 H 7.845568 7.208583 6.437463 7.996970 11.899339 41 42 43 44 45 41 H 0.000000 42 H 6.121767 0.000000 43 H 10.430975 7.520494 0.000000 44 H 5.500475 4.168141 9.341739 0.000000 45 H 11.598714 9.320561 2.269418 10.395794 0.000000 46 H 8.394983 8.016692 4.773174 7.641993 4.295348 47 H 13.144004 11.278713 4.703903 11.667232 2.461231 48 H 10.439396 10.250151 6.321547 9.316000 4.959333 46 47 48 46 H 0.000000 47 H 4.958870 0.000000 48 H 2.484386 4.301897 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892382 0.0617693 0.0598254 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7368272974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000038 0.001042 -0.000655 Rot= 1.000000 -0.000009 0.000031 0.000051 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233766 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029797 -0.000032403 -0.000002910 2 9 0.000021305 0.000005206 0.000091515 3 9 0.000140687 0.000037478 0.000048825 4 8 -0.000056036 0.000174754 0.000012281 5 7 0.000097861 -0.000100752 0.000119278 6 7 -0.000079208 -0.000099885 0.000138990 7 7 -0.000147871 0.000010350 -0.000037672 8 7 0.000346316 -0.000214990 -0.000023213 9 7 -0.000058518 -0.000005253 -0.000005017 10 6 0.000018230 0.000084007 -0.000041799 11 6 0.000014906 -0.000100506 0.000008006 12 6 -0.000040251 0.000064568 0.000090122 13 6 -0.000040397 0.000025103 -0.000011598 14 6 -0.000017951 -0.000116751 -0.000087102 15 6 -0.000030376 0.000117453 -0.000037003 16 6 -0.000091309 -0.000008956 -0.000077073 17 6 -0.000056480 0.000021382 -0.000061990 18 6 -0.000033237 0.000004914 0.000042627 19 6 0.000125296 0.000016212 0.000084641 20 6 0.000063236 -0.000014864 0.000035205 21 6 -0.000193305 -0.000131394 0.000196578 22 6 0.000074998 0.000039529 -0.000005258 23 6 -0.000215306 -0.000048553 -0.000126564 24 6 0.000092812 -0.000059087 0.000067871 25 6 -0.000016319 0.000283145 -0.000256756 26 6 0.000070620 0.000034174 -0.000025120 27 6 0.000026736 0.000084950 -0.000215294 28 6 -0.000110351 -0.000053525 0.000098749 29 6 -0.000063359 -0.000042745 0.000092018 30 6 0.000019858 0.000047721 -0.000143120 31 6 0.000052132 0.000002328 0.000044744 32 1 -0.000006981 0.000003786 0.000020672 33 1 0.000027920 -0.000016746 -0.000009910 34 1 0.000010126 -0.000000428 -0.000012407 35 1 0.000010221 0.000019408 0.000018556 36 1 0.000044693 -0.000028753 0.000006492 37 1 0.000003474 0.000009619 -0.000020951 38 1 -0.000041183 -0.000026844 -0.000050758 39 1 0.000036159 0.000029436 0.000030855 40 1 -0.000021200 -0.000003682 -0.000003673 41 1 -0.000022073 0.000002202 -0.000009592 42 1 -0.000002722 -0.000025927 0.000021573 43 1 0.000041463 -0.000005318 -0.000010910 44 1 0.000009698 0.000021139 -0.000026368 45 1 -0.000012323 -0.000011011 0.000027660 46 1 0.000010548 -0.000005856 0.000028943 47 1 0.000021999 -0.000001219 0.000007056 48 1 0.000005259 0.000016584 -0.000031197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346316 RMS 0.000080704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330013 RMS 0.000055265 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= -1.35D-05 DEPred=-1.45D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 5.4672D-01 1.2656D-01 Trust test= 9.31D-01 RLast= 4.22D-02 DXMaxT set to 3.25D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00304 0.00371 0.00597 0.00676 0.00910 Eigenvalues --- 0.00989 0.01096 0.01263 0.01476 0.01515 Eigenvalues --- 0.01580 0.01675 0.01723 0.01734 0.01788 Eigenvalues --- 0.02001 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02178 0.02184 0.02187 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02276 0.02287 0.02353 0.02413 0.02497 Eigenvalues --- 0.02559 0.02593 0.02709 0.03940 0.04830 Eigenvalues --- 0.05005 0.05445 0.05584 0.05649 0.05716 Eigenvalues --- 0.05999 0.06571 0.07439 0.09136 0.12626 Eigenvalues --- 0.14350 0.15893 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16044 0.16132 0.16850 Eigenvalues --- 0.17228 0.18620 0.19962 0.21831 0.22247 Eigenvalues --- 0.22486 0.22555 0.23275 0.23520 0.23781 Eigenvalues --- 0.24057 0.24488 0.24608 0.24828 0.24986 Eigenvalues --- 0.25000 0.25000 0.25000 0.25155 0.26397 Eigenvalues --- 0.27806 0.28140 0.28865 0.29187 0.29654 Eigenvalues --- 0.30294 0.31856 0.32758 0.33304 0.34257 Eigenvalues --- 0.34457 0.34567 0.34600 0.34840 0.35242 Eigenvalues --- 0.35353 0.35472 0.35481 0.35498 0.35549 Eigenvalues --- 0.35619 0.35701 0.35846 0.35994 0.36068 Eigenvalues --- 0.36378 0.38882 0.39757 0.41884 0.42487 Eigenvalues --- 0.42955 0.43580 0.44652 0.45636 0.46344 Eigenvalues --- 0.46635 0.46918 0.47185 0.47509 0.47587 Eigenvalues --- 0.47917 0.48116 0.48405 0.49318 0.52150 Eigenvalues --- 0.52825 0.53397 0.54922 0.56690 0.60197 Eigenvalues --- 0.61951 0.65274 1.29241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.82961996D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61548 0.24310 0.12170 0.00338 -0.03809 RFO-DIIS coefs: 0.05445 Iteration 1 RMS(Cart)= 0.00547852 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29653 0.00004 0.00027 -0.00005 0.00023 3.29676 R2 3.24110 0.00009 -0.00000 0.00035 0.00035 3.24145 R3 2.55362 0.00009 0.00008 0.00016 0.00024 2.55386 R4 2.53336 -0.00015 -0.00012 -0.00024 -0.00036 2.53300 R5 2.65966 0.00003 -0.00025 0.00019 -0.00006 2.65960 R6 1.83934 -0.00001 -0.00002 0.00002 0.00000 1.83934 R7 2.54914 0.00021 -0.00012 0.00040 0.00028 2.54943 R8 2.74213 -0.00017 -0.00017 -0.00016 -0.00033 2.74180 R9 2.53484 -0.00003 0.00017 -0.00010 0.00006 2.53491 R10 2.44993 -0.00010 -0.00008 -0.00019 -0.00027 2.44966 R11 2.60906 0.00002 0.00007 -0.00012 -0.00006 2.60901 R12 2.49823 -0.00005 -0.00000 -0.00003 -0.00003 2.49819 R13 2.49994 0.00001 -0.00018 0.00003 -0.00015 2.49979 R14 2.56158 0.00005 0.00005 -0.00010 -0.00005 2.56153 R15 2.18842 -0.00005 0.00002 -0.00009 -0.00007 2.18835 R16 2.93895 0.00019 0.00004 0.00054 0.00058 2.93953 R17 2.92468 -0.00004 -0.00010 0.00006 -0.00005 2.92464 R18 2.89459 0.00005 0.00033 -0.00034 -0.00001 2.89458 R19 2.89243 0.00013 0.00010 0.00016 0.00026 2.89269 R20 2.84870 0.00004 -0.00010 0.00017 0.00007 2.84877 R21 2.06919 0.00002 -0.00012 0.00025 0.00013 2.06932 R22 2.06491 0.00002 0.00003 0.00002 0.00005 2.06496 R23 2.05965 -0.00002 -0.00004 0.00005 0.00000 2.05965 R24 2.63355 0.00002 0.00010 -0.00018 -0.00007 2.63347 R25 2.63704 0.00002 0.00013 -0.00015 -0.00002 2.63703 R26 2.06074 -0.00000 0.00006 -0.00010 -0.00004 2.06070 R27 2.06434 -0.00004 -0.00007 0.00003 -0.00004 2.06430 R28 2.06366 -0.00001 -0.00002 0.00000 -0.00001 2.06364 R29 2.61538 -0.00006 -0.00002 -0.00009 -0.00011 2.61527 R30 2.63075 -0.00001 -0.00008 0.00005 -0.00004 2.63071 R31 2.04775 0.00001 -0.00002 0.00005 0.00003 2.04779 R32 2.58592 -0.00005 -0.00003 -0.00004 -0.00008 2.58584 R33 2.78723 0.00006 0.00001 0.00010 0.00011 2.78734 R34 2.62021 0.00008 0.00001 0.00013 0.00014 2.62035 R35 2.04593 0.00001 0.00002 -0.00001 0.00001 2.04594 R36 2.61796 0.00002 0.00004 0.00001 0.00004 2.61801 R37 2.04690 0.00002 0.00003 -0.00000 0.00002 2.04692 R38 2.04311 0.00003 -0.00002 0.00008 0.00006 2.04317 R39 2.04072 0.00002 0.00002 -0.00001 0.00001 2.04073 R40 2.64822 -0.00001 0.00002 -0.00013 -0.00011 2.64811 R41 2.64692 0.00014 0.00010 0.00004 0.00014 2.64705 R42 2.04180 0.00004 -0.00004 0.00010 0.00006 2.04187 R43 2.61892 -0.00009 -0.00001 -0.00012 -0.00013 2.61879 R44 2.04936 0.00003 -0.00002 0.00012 0.00010 2.04946 R45 2.62081 -0.00007 -0.00007 -0.00002 -0.00009 2.62072 R46 2.04770 -0.00003 -0.00002 0.00001 -0.00002 2.04768 R47 2.64582 0.00010 0.00005 0.00003 0.00008 2.64590 R48 2.04859 0.00002 0.00001 0.00005 0.00005 2.04864 R49 2.64408 0.00000 0.00005 -0.00009 -0.00004 2.64404 R50 2.04875 0.00003 0.00001 0.00006 0.00007 2.04882 R51 2.71742 -0.00002 -0.00006 0.00008 0.00002 2.71745 A1 1.56109 0.00003 -0.00009 0.00012 0.00003 1.56113 A2 1.87595 0.00003 -0.00008 0.00038 0.00030 1.87625 A3 2.09778 -0.00005 -0.00024 0.00019 -0.00005 2.09773 A4 1.91329 0.00003 0.00008 -0.00013 -0.00005 1.91324 A5 2.26360 0.00001 0.00013 -0.00008 0.00004 2.26364 A6 1.94977 0.00010 -0.00001 0.00037 0.00037 1.95013 A7 1.79286 0.00012 -0.00031 0.00082 0.00051 1.79336 A8 1.79117 0.00033 -0.00033 0.00132 0.00100 1.79217 A9 1.87110 0.00013 -0.00043 0.00134 0.00091 1.87202 A10 1.90181 -0.00003 -0.00029 0.00022 -0.00006 1.90175 A11 1.92944 -0.00007 -0.00001 -0.00021 -0.00021 1.92922 A12 1.92153 -0.00012 -0.00017 -0.00022 -0.00038 1.92115 A13 1.91118 0.00003 0.00062 -0.00080 -0.00018 1.91100 A14 1.92797 0.00007 0.00024 -0.00029 -0.00005 1.92792 A15 1.94058 0.00012 0.00012 0.00026 0.00038 1.94097 A16 1.94900 -0.00005 -0.00044 0.00038 -0.00006 1.94894 A17 1.85816 -0.00004 0.00011 -0.00040 -0.00029 1.85787 A18 1.92114 -0.00003 -0.00016 0.00013 -0.00003 1.92111 A19 1.91067 -0.00000 0.00039 -0.00012 0.00027 1.91094 A20 1.88208 0.00000 0.00001 -0.00031 -0.00030 1.88178 A21 1.92776 -0.00013 -0.00021 0.00002 -0.00019 1.92756 A22 1.89895 0.00004 -0.00010 0.00027 0.00017 1.89912 A23 1.87762 0.00006 0.00023 -0.00004 0.00019 1.87780 A24 1.89459 0.00001 -0.00003 -0.00030 -0.00032 1.89426 A25 1.95299 0.00004 0.00010 -0.00003 0.00007 1.95306 A26 1.91131 -0.00001 0.00001 0.00010 0.00010 1.91141 A27 2.13221 0.00001 0.00045 -0.00046 -0.00000 2.13221 A28 2.11556 -0.00002 -0.00029 0.00022 -0.00007 2.11549 A29 2.03542 0.00002 -0.00017 0.00024 0.00007 2.03549 A30 1.91829 -0.00005 -0.00001 -0.00052 -0.00053 1.91776 A31 1.92887 0.00005 0.00010 0.00014 0.00024 1.92911 A32 1.91861 0.00001 -0.00004 0.00014 0.00010 1.91871 A33 1.90284 0.00001 0.00001 0.00018 0.00019 1.90303 A34 1.89921 0.00000 -0.00004 0.00003 -0.00001 1.89920 A35 1.89556 -0.00003 -0.00003 0.00004 0.00001 1.89557 A36 1.98903 -0.00008 0.00002 -0.00026 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0.00009 -0.00012 0.00034 0.00022 2.13964 A56 2.21813 0.00012 -0.00002 0.00036 0.00034 2.21847 A57 1.92131 -0.00005 0.00009 -0.00018 -0.00009 1.92122 A58 2.10947 0.00006 0.00002 0.00029 0.00031 2.10978 A59 2.25236 -0.00001 -0.00010 -0.00011 -0.00021 2.25214 A60 2.06663 0.00000 0.00006 -0.00003 0.00004 2.06667 A61 2.08179 0.00002 0.00002 0.00011 0.00013 2.08192 A62 2.13476 -0.00002 -0.00008 -0.00008 -0.00017 2.13460 A63 2.11804 -0.00005 -0.00005 0.00005 0.00000 2.11805 A64 2.08536 0.00002 -0.00002 -0.00007 -0.00009 2.08527 A65 2.07978 0.00003 0.00006 0.00002 0.00008 2.07986 A66 2.00166 -0.00027 0.00040 -0.00131 -0.00091 2.00075 A67 2.12449 0.00012 -0.00020 0.00062 0.00041 2.12490 A68 2.15702 0.00015 -0.00020 0.00070 0.00050 2.15752 A69 2.10631 -0.00002 -0.00004 -0.00000 -0.00004 2.10628 A70 2.09990 -0.00000 0.00001 -0.00012 -0.00011 2.09979 A71 2.07690 0.00002 0.00003 0.00012 0.00015 2.07704 A72 2.10586 -0.00003 -0.00003 -0.00014 -0.00017 2.10569 A73 2.07711 -0.00000 -0.00004 -0.00018 -0.00021 2.07689 A74 2.10022 0.00004 0.00006 0.00032 0.00039 2.10060 A75 2.08678 0.00001 -0.00004 0.00014 0.00011 2.08689 A76 2.10245 -0.00000 0.00002 0.00009 0.00011 2.10256 A77 2.09393 -0.00001 0.00002 -0.00024 -0.00022 2.09372 A78 2.08708 0.00001 -0.00003 0.00022 0.00019 2.08727 A79 2.10314 0.00000 0.00003 0.00000 0.00004 2.10317 A80 2.09296 -0.00001 0.00000 -0.00023 -0.00022 2.09274 A81 2.10053 0.00000 0.00007 -0.00024 -0.00017 2.10036 A82 2.09103 -0.00002 -0.00006 0.00006 -0.00000 2.09103 A83 2.09162 0.00002 -0.00001 0.00018 0.00017 2.09179 A84 3.14103 0.00006 0.00034 0.00218 0.00252 3.14355 A85 3.14159 0.00000 0.00002 0.00005 0.00007 3.14166 D1 0.00578 0.00002 0.00041 0.00022 0.00062 0.00640 D2 -3.13807 -0.00001 0.00014 -0.00032 -0.00019 -3.13826 D3 -0.00582 -0.00001 -0.00062 0.00025 -0.00037 -0.00619 D4 3.12606 0.00000 -0.00019 0.00025 0.00006 3.12613 D5 -2.89614 0.00001 0.00216 -0.00289 -0.00073 -2.89688 D6 -0.81697 -0.00007 0.00156 -0.00227 -0.00071 -0.81768 D7 1.30494 -0.00006 0.00167 -0.00262 -0.00095 1.30399 D8 3.02823 0.00003 0.00059 -0.00015 0.00044 3.02867 D9 0.01336 0.00004 0.00083 0.00004 0.00087 0.01423 D10 -1.02162 0.00003 0.00006 0.00038 0.00044 -1.02118 D11 1.05631 -0.00002 -0.00016 0.00020 0.00003 1.05634 D12 3.12542 0.00002 -0.00008 0.00043 0.00035 3.12578 D13 1.96463 0.00001 -0.00025 0.00016 -0.00009 1.96454 D14 -2.24062 -0.00003 -0.00047 -0.00003 -0.00050 -2.24112 D15 -0.17151 0.00000 -0.00039 0.00021 -0.00018 -0.17169 D16 -0.01911 -0.00005 -0.00095 -0.00001 -0.00096 -0.02007 D17 3.12929 -0.00002 -0.00010 -0.00048 -0.00059 3.12870 D18 -3.01825 -0.00002 -0.00064 0.00018 -0.00047 -3.01872 D19 0.13014 0.00001 0.00020 -0.00030 -0.00010 0.13005 D20 -0.00396 -0.00001 -0.00007 -0.00062 -0.00068 -0.00464 D21 3.14000 0.00001 0.00022 -0.00005 0.00017 3.14016 D22 -0.00073 0.00000 -0.00044 0.00083 0.00039 -0.00034 D23 -3.13458 -0.00000 0.00007 -0.00002 0.00004 -3.13453 D24 -0.00368 -0.00002 -0.00047 -0.00004 -0.00051 -0.00419 D25 3.13247 -0.00002 -0.00019 -0.00015 -0.00033 3.13214 D26 0.01555 0.00003 0.00060 -0.00000 0.00060 0.01615 D27 -3.13323 0.00000 -0.00029 0.00050 0.00021 -3.13302 D28 -0.00728 -0.00000 -0.00007 0.00003 -0.00004 -0.00732 D29 3.13986 -0.00001 -0.00036 0.00014 -0.00022 3.13964 D30 -0.93128 0.00003 0.00498 0.00028 0.00526 -0.92603 D31 1.22200 0.00003 0.00454 0.00092 0.00546 1.22746 D32 -3.01116 -0.00002 0.00437 0.00052 0.00489 -3.00628 D33 -2.99771 0.00005 0.00566 -0.00065 0.00501 -2.99270 D34 -0.84442 0.00006 0.00522 -0.00001 0.00521 -0.83921 D35 1.20559 0.00001 0.00505 -0.00041 0.00464 1.21024 D36 1.16252 0.00003 0.00507 0.00037 0.00544 1.16796 D37 -2.96738 0.00003 0.00463 0.00101 0.00564 -2.96174 D38 -0.91736 -0.00001 0.00446 0.00061 0.00507 -0.91229 D39 1.29053 -0.00007 -0.00061 -0.00063 -0.00124 1.28929 D40 -0.79005 -0.00005 -0.00034 -0.00079 -0.00114 -0.79119 D41 -2.90135 -0.00006 -0.00040 -0.00070 -0.00109 -2.90245 D42 -2.94521 -0.00001 -0.00139 0.00099 -0.00040 -2.94561 D43 1.25739 0.00002 -0.00112 0.00083 -0.00029 1.25711 D44 -0.85391 0.00001 -0.00118 0.00093 -0.00025 -0.85415 D45 -0.83228 -0.00001 -0.00057 -0.00034 -0.00090 -0.83318 D46 -2.91286 0.00002 -0.00030 -0.00050 -0.00080 -2.91365 D47 1.25903 0.00001 -0.00035 -0.00040 -0.00075 1.25827 D48 -3.04430 0.00006 0.00073 -0.00007 0.00067 -3.04363 D49 0.09807 0.00006 0.00021 0.00064 0.00085 0.09892 D50 1.18117 -0.00007 0.00088 -0.00109 -0.00021 1.18096 D51 -1.95964 -0.00007 0.00035 -0.00038 -0.00003 -1.95967 D52 -0.93791 0.00002 0.00053 -0.00011 0.00041 -0.93749 D53 2.20446 0.00002 -0.00000 0.00060 0.00060 2.20506 D54 1.10692 -0.00001 -0.00066 0.00047 -0.00019 1.10673 D55 -0.99409 -0.00002 -0.00072 0.00049 -0.00023 -0.99432 D56 -3.08624 -0.00003 -0.00073 0.00026 -0.00047 -3.08671 D57 -1.06222 0.00000 -0.00006 -0.00030 -0.00036 -1.06258 D58 3.11996 -0.00001 -0.00013 -0.00028 -0.00041 3.11956 D59 1.02781 -0.00002 -0.00013 -0.00051 -0.00064 1.02716 D60 -3.12807 0.00002 -0.00021 0.00006 -0.00015 -3.12822 D61 1.05411 0.00001 -0.00028 0.00009 -0.00019 1.05392 D62 -1.03805 -0.00000 -0.00028 -0.00014 -0.00042 -1.03847 D63 1.86440 -0.00006 0.00029 -0.00173 -0.00144 1.86296 D64 -1.27971 -0.00008 -0.00001 -0.00234 -0.00235 -1.28206 D65 -2.25452 0.00003 0.00002 -0.00103 -0.00101 -2.25553 D66 0.88455 0.00000 -0.00028 -0.00164 -0.00192 0.88263 D67 -0.17116 0.00001 0.00040 -0.00128 -0.00088 -0.17204 D68 2.96791 -0.00001 0.00010 -0.00189 -0.00178 2.96613 D69 0.00699 0.00001 0.00012 0.00023 0.00034 0.00734 D70 3.13991 0.00000 -0.00019 0.00052 0.00033 3.14024 D71 -3.13534 0.00002 0.00062 -0.00045 0.00017 -3.13517 D72 -0.00243 0.00001 0.00031 -0.00016 0.00015 -0.00227 D73 3.14127 -0.00001 0.00019 -0.00076 -0.00057 3.14069 D74 0.00858 -0.00001 0.00031 -0.00092 -0.00061 0.00797 D75 0.00041 -0.00002 -0.00031 -0.00009 -0.00040 0.00001 D76 -3.13228 -0.00002 -0.00019 -0.00025 -0.00043 -3.13272 D77 3.13584 -0.00001 -0.00042 0.00054 0.00012 3.13596 D78 -0.00412 -0.00000 -0.00030 0.00042 0.00012 -0.00400 D79 0.00281 0.00000 -0.00012 0.00026 0.00014 0.00294 D80 -3.13715 0.00000 -0.00000 0.00014 0.00014 -3.13702 D81 0.00105 0.00001 0.00013 0.00022 0.00035 0.00140 D82 -3.13968 0.00000 0.00017 -0.00020 -0.00003 -3.13970 D83 3.13360 0.00001 0.00000 0.00038 0.00038 3.13398 D84 -0.00713 0.00000 0.00004 -0.00004 0.00001 -0.00712 D85 0.00503 0.00001 0.00073 -0.00065 0.00009 0.00511 D86 -3.12583 -0.00001 0.00026 -0.00066 -0.00040 -3.12624 D87 3.13822 0.00002 0.00019 0.00027 0.00046 3.13867 D88 0.00736 -0.00000 -0.00029 0.00026 -0.00003 0.00733 D89 -2.95282 -0.00001 -0.00006 -0.00029 -0.00035 -2.95316 D90 0.18846 0.00000 -0.00004 0.00008 0.00004 0.18851 D91 0.19749 -0.00001 0.00051 -0.00124 -0.00073 0.19676 D92 -2.94441 -0.00000 0.00053 -0.00087 -0.00034 -2.94475 D93 3.14082 0.00001 -0.00006 0.00030 0.00024 3.14106 D94 -0.00118 -0.00001 -0.00009 -0.00011 -0.00020 -0.00138 D95 -0.00242 0.00001 -0.00018 0.00042 0.00024 -0.00218 D96 3.13876 -0.00001 -0.00020 0.00000 -0.00020 3.13857 D97 3.14053 -0.00002 0.00005 -0.00053 -0.00048 3.14005 D98 -0.00066 0.00000 0.00008 -0.00011 -0.00003 -0.00069 D99 -0.00191 -0.00001 0.00001 -0.00013 -0.00011 -0.00203 D100 3.14009 0.00001 0.00004 0.00029 0.00033 3.14042 D101 -3.13359 0.00001 0.00002 0.00027 0.00029 -3.13331 D102 0.02123 0.00000 0.00002 0.00030 0.00032 0.02155 D103 0.00831 -0.00000 -0.00000 -0.00010 -0.00010 0.00821 D104 -3.12005 -0.00001 -0.00000 -0.00006 -0.00007 -3.12011 D105 3.13535 -0.00001 -0.00002 -0.00028 -0.00030 3.13505 D106 -0.00337 -0.00001 -0.00001 -0.00031 -0.00032 -0.00369 D107 -0.00655 0.00000 0.00000 0.00008 0.00008 -0.00647 D108 3.13792 0.00000 0.00001 0.00005 0.00006 3.13797 D109 -0.00463 0.00000 0.00000 0.00009 0.00009 -0.00454 D110 -3.13942 -0.00000 0.00001 -0.00001 0.00000 -3.13942 D111 3.12390 0.00000 0.00000 0.00005 0.00005 3.12396 D112 -0.01088 0.00000 0.00001 -0.00005 -0.00004 -0.01092 D113 0.00114 -0.00000 -0.00000 -0.00005 -0.00005 0.00109 D114 -3.13884 0.00000 0.00000 0.00004 0.00004 -3.13880 D115 3.13982 -0.00000 -0.00001 -0.00002 -0.00003 3.13980 D116 -0.00016 0.00000 -0.00001 0.00007 0.00006 -0.00010 D117 -0.00089 -0.00000 -0.00000 -0.00006 -0.00006 -0.00095 D118 -3.13912 -0.00000 0.00000 -0.00018 -0.00018 -3.13930 D119 3.13393 0.00000 -0.00001 0.00004 0.00003 3.13396 D120 -0.00430 -0.00000 -0.00001 -0.00009 -0.00009 -0.00439 D121 0.00263 0.00000 0.00000 0.00004 0.00004 0.00267 D122 3.14085 0.00000 -0.00000 0.00017 0.00016 3.14101 D123 -3.14056 -0.00000 -0.00000 -0.00005 -0.00005 -3.14061 D124 -0.00234 0.00000 -0.00000 0.00008 0.00008 -0.00227 Item Value Threshold Converged? Maximum Force 0.000330 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.024652 0.000006 NO RMS Displacement 0.005479 0.000004 NO Predicted change in Energy=-2.362948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756187 -1.553781 2.611479 2 9 0 -3.551418 -0.925162 1.742196 3 9 0 -6.942225 -0.985464 -1.481686 4 8 0 -0.785597 0.303534 -1.226725 5 7 0 -2.200402 2.004829 0.780038 6 7 0 1.569010 -1.037751 0.238093 7 7 0 -1.990525 2.742211 -0.330045 8 7 0 -3.825249 3.467637 0.759211 9 7 0 8.695477 0.786444 -1.727731 10 6 0 -1.506672 -0.181115 -0.119502 11 6 0 -0.867765 -1.539374 0.288672 12 6 0 -1.385450 0.833548 1.042820 13 6 0 -2.977117 -0.398569 -0.489293 14 6 0 -0.783237 -2.492811 -0.905899 15 6 0 0.498182 -1.351126 0.898036 16 6 0 -3.933470 -0.764888 0.455824 17 6 0 -3.424031 -0.238269 -1.801490 18 6 0 2.668261 -0.933690 1.066919 19 6 0 -5.269735 -0.968251 0.158616 20 6 0 -4.756716 -0.433271 -2.153493 21 6 0 -3.303161 2.439745 1.407864 22 6 0 2.414584 -1.175998 2.389555 23 6 0 -5.654441 -0.795018 -1.162266 24 6 0 3.973141 -0.573944 0.480846 25 6 0 -2.988658 3.608442 -0.297994 26 6 0 5.157562 -0.670620 1.223475 27 6 0 4.033306 -0.126004 -0.844997 28 6 0 6.374900 -0.319617 0.661929 29 6 0 5.246217 0.226012 -1.417901 30 6 0 6.420405 0.130885 -0.662985 31 6 0 7.681204 0.493764 -1.251692 32 1 0 -1.520006 -1.970943 1.055116 33 1 0 -0.340715 1.142738 1.126423 34 1 0 -1.716149 0.407984 1.990162 35 1 0 -0.124096 -2.075259 -1.667688 36 1 0 -1.773060 -2.652142 -1.339671 37 1 0 -0.384061 -3.457280 -0.584969 38 1 0 -1.025840 1.239229 -1.345678 39 1 0 -2.700305 0.038184 -2.559168 40 1 0 -5.978291 -1.248406 0.927785 41 1 0 -5.100576 -0.309830 -3.173206 42 1 0 -3.671952 1.987223 2.317925 43 1 0 3.093314 -1.145716 3.228967 44 1 0 -3.109455 4.365117 -1.059803 45 1 0 5.134936 -1.034092 2.245033 46 1 0 3.116182 -0.055534 -1.417775 47 1 0 7.289347 -0.397668 1.238952 48 1 0 5.289760 0.574880 -2.443502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439175 0.000000 3 F 8.737421 4.679169 0.000000 4 O 4.534152 4.239570 6.295283 0.000000 5 N 4.975872 3.366874 6.045009 2.987169 0.000000 6 N 2.561236 5.337957 8.683404 3.080409 4.874369 7 N 5.886641 4.492238 6.304060 2.864094 1.349099 8 N 7.045218 4.509759 5.879394 4.816116 2.186405 9 N 9.345465 12.843537 15.739693 9.506576 11.246936 10 C 3.803025 2.863653 5.661074 1.407401 2.463490 11 C 2.834230 3.113195 6.351382 2.387361 3.818212 12 C 3.570243 2.876388 6.368649 2.406569 1.450897 13 C 4.988673 2.363612 4.129331 2.416508 2.826802 14 C 3.952664 4.139174 6.366849 2.814690 5.007945 15 C 1.744570 4.158523 7.820258 2.983387 4.307983 16 C 5.221310 1.351445 3.585416 3.725802 3.283287 17 C 6.219251 3.611892 3.610854 2.754131 3.632223 18 C 2.534996 6.256235 9.942811 4.326738 5.693951 19 C 6.532313 2.337134 2.342672 4.862520 4.318122 20 C 7.372422 4.107444 2.352167 4.143859 4.591806 21 C 5.820245 3.390577 5.772724 4.224048 1.341415 22 C 1.715299 6.006261 10.127817 5.050510 5.831492 23 C 7.477501 3.588251 1.340405 4.991654 4.852018 24 C 3.981014 7.637627 11.098022 5.131409 6.697180 25 C 7.009810 5.003263 6.175418 4.079024 2.086881 26 C 4.698790 8.728127 12.402494 6.501815 7.841830 27 C 4.972453 8.053587 11.027526 4.853045 6.785301 28 C 6.074030 10.003272 13.504971 7.431558 8.885539 29 C 6.289987 9.418588 12.248667 6.035341 7.965379 30 C 6.756003 10.312002 13.434150 7.230082 8.939368 31 C 8.189774 11.711043 14.699854 8.468975 10.200853 32 H 2.788789 2.385869 6.066876 3.304452 4.042941 33 H 3.267996 3.868333 7.410223 2.537615 2.078850 34 H 3.216675 2.281880 6.427075 3.350404 2.061266 35 H 4.399785 4.969564 6.907179 2.508124 5.191293 36 H 4.818202 3.955113 5.433070 3.118311 5.134507 37 H 3.891112 4.675411 7.065655 3.836249 5.915824 38 H 5.160970 4.538513 6.322292 0.973339 2.546450 39 H 6.420068 4.489339 4.494742 2.347748 3.907415 40 H 6.948473 2.580206 2.608421 5.832195 4.987766 41 H 8.325363 5.190347 2.590249 4.773264 5.421881 42 H 5.677437 2.971191 5.828259 4.871386 2.128583 43 H 2.451524 6.812605 11.087288 6.082719 6.629224 44 H 7.965856 6.002798 6.595213 4.682375 3.127676 45 H 4.424681 8.701578 12.639170 6.992501 8.073936 46 H 4.903999 7.429573 10.101505 3.922921 6.110773 47 H 6.775146 10.865251 14.501207 8.472070 9.799895 48 H 7.115990 9.896293 12.368557 6.201946 8.278798 6 7 8 9 10 6 N 0.000000 7 N 5.223140 0.000000 8 N 7.047561 2.253649 0.000000 9 N 7.614373 10.953045 13.043859 0.000000 10 C 3.212713 2.970569 4.411499 10.373352 0.000000 11 C 2.488385 4.469382 5.834234 10.046438 1.555531 12 C 3.588618 2.427730 3.601594 10.454820 1.547652 13 C 4.648109 3.295941 4.150379 11.797772 1.531743 14 C 2.993156 5.403204 6.895896 10.063545 2.546708 15 C 1.296303 4.945428 6.475477 8.869020 2.534512 16 C 5.513542 4.085630 4.244765 12.909874 2.561472 17 C 5.452479 3.619855 4.522379 12.162974 2.551199 18 C 1.380627 6.096560 7.850607 6.862672 4.405001 19 C 6.839560 4.975896 4.703654 14.200859 3.854552 20 C 6.789690 4.589168 4.956669 13.514084 3.842328 21 C 6.099131 2.198824 1.322833 12.511302 3.525496 22 C 2.315792 6.492578 7.947130 7.762270 4.760400 23 C 7.361941 5.160316 5.020782 14.447869 4.320674 24 C 2.460465 6.871663 8.787875 5.387850 5.526580 25 C 6.530455 1.321988 1.355505 12.104827 4.072945 26 C 3.739447 8.071926 9.901091 4.832132 6.815807 27 C 2.842028 6.691665 8.788892 4.831937 5.587553 28 C 4.877697 8.963210 10.880983 3.509833 7.921426 29 C 4.226258 7.738548 9.876206 3.508201 6.888622 30 C 5.070866 8.813264 10.868762 2.596035 7.951809 31 C 6.474868 9.972327 12.053469 1.158026 9.281939 32 H 3.328723 4.934965 5.914377 10.940910 2.140885 33 H 3.031619 2.720568 4.204994 9.482928 2.159715 34 H 3.994017 3.302615 3.914719 11.062004 2.200364 35 H 2.752278 5.336747 7.093100 9.272423 2.810014 36 H 4.032993 5.492329 6.787377 11.025640 2.768709 37 H 3.216526 6.409322 7.848763 10.087275 3.494306 38 H 3.798185 2.054528 4.151272 9.739352 1.937029 39 H 5.216259 3.575548 4.902886 11.450547 2.724853 40 H 7.581676 5.780090 5.187010 15.050311 4.715007 41 H 7.526634 5.202974 5.599966 13.914823 4.717820 42 H 6.398738 3.226291 2.155161 13.067613 3.915504 43 H 3.358643 7.323112 8.674631 7.725693 5.770838 44 H 7.263853 2.101993 2.150964 12.353520 4.911344 45 H 4.091900 8.465441 10.136969 5.636902 7.101377 46 H 2.469896 5.923596 8.083035 5.650977 4.803339 47 H 5.842403 9.921523 11.777308 3.490062 8.902935 48 H 4.861636 7.884578 10.085078 3.486546 7.222465 11 12 13 14 15 11 C 0.000000 12 C 2.543127 0.000000 13 C 2.521117 2.529602 0.000000 14 C 1.530747 3.901901 3.061457 0.000000 15 C 1.507505 2.888223 3.861314 2.489912 0.000000 16 C 3.166436 3.064632 1.393573 3.842392 4.492078 17 C 3.549105 3.659878 1.395454 3.585922 4.889749 18 C 3.670967 4.422248 5.880343 4.270328 2.216307 19 C 4.440770 4.372181 2.449576 4.856557 5.827709 20 C 4.723513 4.815255 2.436748 4.646152 6.145587 21 C 4.797618 2.527992 3.429510 6.002802 5.392665 22 C 3.914021 4.504689 6.161379 4.777036 2.434727 23 C 5.056833 5.073354 2.788930 5.164965 6.512209 24 C 4.939975 5.568783 7.019830 5.313026 3.585164 25 C 5.598426 3.473917 4.011592 6.516036 6.179470 26 C 6.158990 6.716112 8.317486 6.568691 4.720045 27 C 5.225258 5.817861 7.024731 5.366989 4.127492 28 C 7.354136 7.854800 9.422938 7.643283 5.971228 29 C 6.588608 7.099525 8.299134 6.633887 5.513145 30 C 7.537429 8.020902 9.414027 7.670413 6.301259 31 C 8.921393 9.358657 10.722748 8.982537 7.721448 32 H 1.095037 2.807744 2.642106 2.158879 2.117057 33 H 2.858904 1.092730 3.454964 4.188481 2.641073 34 H 2.721586 1.089919 2.896250 4.203821 3.031579 35 H 2.160454 4.171213 3.512781 1.090476 2.737615 36 H 2.170095 4.239875 2.692858 1.092380 3.443619 37 H 2.162309 4.697199 4.011085 1.092034 2.722782 38 H 3.227494 2.449248 2.687612 3.765685 3.750577 39 H 3.735918 3.916091 2.133486 3.579718 4.910474 40 H 5.158547 5.044002 3.425986 5.647967 6.477356 41 H 5.604736 5.734488 3.423499 5.342800 7.000386 42 H 4.941479 2.860935 3.749036 6.229641 5.527266 43 H 4.948782 5.362466 7.157779 5.825755 3.494301 44 H 6.458063 4.457040 4.799553 7.243353 7.037302 45 H 6.333647 6.888311 8.584045 6.861560 4.838843 46 H 4.581001 5.206695 6.173171 4.626856 3.727662 47 H 8.291260 8.763929 10.410913 8.611423 6.866238 48 H 7.060450 7.535235 8.550309 6.975402 6.150983 16 17 18 19 20 16 C 0.000000 17 C 2.373252 0.000000 18 C 6.632102 6.769593 0.000000 19 C 1.383941 2.789537 7.989867 0.000000 20 C 2.756128 1.392114 8.108745 2.428012 0.000000 21 C 3.401962 4.181665 6.866891 4.128253 4.801074 22 C 6.648768 7.248007 1.368368 8.004311 8.521647 23 C 2.362386 2.386065 8.617184 1.386628 1.385389 24 C 7.908956 7.748541 1.474995 9.256893 9.119755 25 C 4.537282 4.152979 7.382051 5.133997 4.785849 26 C 9.123872 9.109395 2.508054 10.485754 10.476314 27 C 8.097520 7.519266 2.484176 9.394849 8.892191 28 C 10.320040 10.104162 3.778925 11.673541 11.482699 29 C 9.421220 8.691139 3.763655 10.700323 10.051588 30 C 10.452601 9.916924 4.266670 11.770408 11.290169 31 C 11.806798 11.142908 5.704664 13.109282 12.504979 32 H 2.763788 3.845473 4.314813 3.983662 4.809979 33 H 4.122696 4.470648 3.656369 5.448684 5.722125 34 H 2.940465 4.208460 4.677127 4.228068 5.207940 35 H 4.553867 3.779154 4.071672 5.571216 4.938957 36 H 3.384213 2.960703 5.335736 4.160178 3.806297 37 H 4.574989 4.591663 4.291143 5.533352 5.543014 38 H 3.964367 2.853434 4.918188 5.014630 4.167644 39 H 3.354966 1.083643 6.550919 3.873143 2.148411 40 H 2.153562 3.872153 8.653396 1.082664 3.413352 41 H 3.839150 2.167379 8.872581 3.400466 1.083186 42 H 3.333156 4.688695 7.091900 3.993790 5.198951 43 H 7.563798 8.282797 2.213612 8.910619 9.544706 44 H 5.412309 4.673353 8.122949 5.881852 5.189813 45 H 9.247147 9.500716 2.735420 10.612005 10.842177 46 H 7.328789 6.554007 2.673106 8.581472 7.916216 47 H 11.256099 11.137601 4.655250 12.618368 12.514695 48 H 9.760586 8.775166 4.633692 10.984316 10.101096 21 22 23 24 25 21 C 0.000000 22 C 6.835929 0.000000 23 C 4.753712 8.824383 0.000000 24 C 7.930085 2.536678 9.769290 0.000000 25 C 2.091581 7.701221 5.219562 8.158774 0.000000 26 C 9.016219 3.023091 11.072789 1.401320 9.326636 27 C 8.092107 3.766308 9.716002 1.400761 7.972031 28 C 10.091351 4.404790 12.176154 2.421966 10.199378 29 C 9.272401 4.947777 10.951356 2.421960 8.972636 30 C 10.206223 5.203128 12.120581 2.791815 10.037783 31 C 11.468059 6.616954 13.398075 4.229825 11.156017 32 H 4.770560 4.230090 4.836645 5.697022 5.925992 33 H 3.246155 3.816243 6.101531 4.687550 3.888478 34 H 2.643054 4.442011 5.186055 5.967432 4.134957 35 H 6.320659 4.869783 5.699051 4.863897 6.510471 36 H 5.984770 5.798490 4.306449 6.375894 6.462018 37 H 6.875132 4.678082 5.932775 5.332429 7.535961 38 H 3.769539 5.623325 5.059225 5.622596 3.250149 39 H 4.676353 7.219846 3.372311 7.358754 4.235894 40 H 4.581404 8.519528 2.163043 9.984270 5.833474 41 H 5.637115 9.390004 2.141507 9.785407 5.299047 42 H 1.081201 6.859811 4.876768 8.269334 3.152503 43 H 7.555583 1.079909 9.794342 2.941630 8.487158 44 H 3.135914 8.550849 5.754516 8.771037 1.080511 45 H 9.163508 2.727882 11.317133 2.161911 9.696024 46 H 7.444368 4.030315 8.805450 2.146600 7.207475 47 H 10.967254 5.068826 13.170626 3.406320 11.137706 48 H 9.599429 5.889877 11.103771 3.406625 9.074023 26 27 28 29 30 26 C 0.000000 27 C 2.416430 0.000000 28 C 1.385802 2.791303 0.000000 29 C 2.790820 1.386826 2.428442 0.000000 30 C 2.407470 2.407771 1.400150 1.399166 0.000000 31 C 3.721695 3.722455 2.455599 2.455297 1.438010 32 H 6.805079 6.152521 8.075333 7.531547 8.391643 33 H 5.790401 4.962688 6.888666 6.207075 7.066723 34 H 6.999936 6.432691 8.231566 7.753873 8.562680 35 H 6.182859 4.664805 7.123646 5.847948 6.979039 36 H 7.650469 6.351375 8.708405 7.586840 8.679632 37 H 6.461078 5.538786 7.555345 6.779414 7.692969 38 H 6.962939 5.263981 7.825051 6.353780 7.559170 39 H 8.749678 6.950313 9.636536 8.030254 9.316193 40 H 11.154752 10.229107 12.390910 11.561390 12.576194 41 H 11.166484 9.427733 12.099376 10.508299 11.799510 42 H 9.285594 8.593067 10.440453 9.828123 10.685854 43 H 2.916991 4.303555 4.247461 5.301888 5.276982 44 H 9.945631 8.440103 10.717466 9.331542 10.435728 45 H 1.084530 3.403895 2.134058 3.875220 3.386173 46 H 3.394373 1.083586 3.874810 2.148562 3.394459 47 H 2.149244 3.875364 1.084095 3.409139 2.156802 48 H 3.874980 2.150612 3.409011 1.084188 2.155396 31 32 33 34 35 31 C 0.000000 32 H 9.800940 0.000000 33 H 8.392127 3.330288 0.000000 34 H 9.941189 2.563606 1.782618 0.000000 35 H 8.227736 3.061553 4.267257 4.699042 0.000000 36 H 9.964315 2.502613 4.747035 4.522764 1.777490 37 H 9.005764 2.487860 4.908249 4.831772 1.774780 38 H 8.739403 4.038961 2.567097 3.506469 3.450023 39 H 10.473432 4.300319 4.513456 4.669232 3.449381 40 H 13.941560 4.518249 6.126931 4.694478 6.456916 41 H 12.950363 5.784331 6.576704 6.215302 5.490781 42 H 11.994446 4.678956 3.637302 2.535072 6.706426 43 H 6.619135 5.166173 4.631443 5.203802 5.932369 44 H 11.465711 6.866214 4.777994 5.186762 7.124629 45 H 4.587474 6.825090 5.997719 7.005848 6.637080 46 H 4.600950 5.592693 4.456336 5.931299 3.826375 47 H 2.674231 8.950625 7.784816 9.072615 8.137690 48 H 2.673200 8.068114 6.690970 8.292647 6.077414 36 37 38 39 40 36 H 0.000000 37 H 1.774018 0.000000 38 H 3.962466 4.800807 0.000000 39 H 3.095934 4.634729 2.391422 0.000000 40 H 4.979538 6.201851 5.990304 4.955739 0.000000 41 H 4.463254 6.233051 4.726830 2.501891 4.297608 42 H 6.205441 6.991397 4.580763 5.341244 4.209630 43 H 6.842760 5.655225 6.601724 8.274668 9.359487 44 H 7.148860 8.297177 3.767540 4.597592 6.610021 45 H 7.949126 6.658835 7.484407 9.253168 11.193073 46 H 5.536529 4.951479 4.340270 5.928159 9.467525 47 H 9.688094 8.459853 8.860139 10.696206 13.298526 48 H 7.843184 7.204492 6.444639 8.008904 11.902055 41 42 43 44 45 41 H 0.000000 42 H 6.121269 0.000000 43 H 10.431987 7.510933 0.000000 44 H 5.503287 4.168913 9.340084 0.000000 45 H 11.603775 9.311011 2.269099 10.394392 0.000000 46 H 8.406028 8.012931 4.772969 7.643876 4.295243 47 H 13.152378 11.269514 4.703874 11.666340 2.461447 48 H 10.453433 10.245886 6.321529 9.318118 4.959347 46 47 48 46 H 0.000000 47 H 4.958887 0.000000 48 H 2.484750 4.301706 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895190 0.0617731 0.0598159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.8036307199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000439 -0.000094 0.000895 Rot= 1.000000 0.000063 -0.000028 0.000020 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1620 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3070 365. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233903 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008909 0.000011035 0.000002064 2 9 -0.000028167 0.000000257 0.000007072 3 9 0.000013097 0.000002678 0.000004561 4 8 0.000096477 -0.000021840 0.000044500 5 7 -0.000003406 0.000010335 -0.000074489 6 7 -0.000027913 0.000047376 -0.000036608 7 7 0.000061411 -0.000010549 -0.000011321 8 7 -0.000051514 0.000011045 0.000030811 9 7 0.000066854 -0.000003216 0.000047448 10 6 -0.000053009 0.000035068 0.000000623 11 6 0.000005985 -0.000047680 0.000004345 12 6 0.000022765 0.000027118 0.000038296 13 6 0.000009614 -0.000018274 -0.000045758 14 6 -0.000007894 -0.000000825 -0.000020117 15 6 -0.000014075 -0.000050672 0.000032439 16 6 -0.000070534 -0.000027792 0.000006671 17 6 -0.000016721 -0.000001563 -0.000031082 18 6 -0.000002718 -0.000025039 0.000010972 19 6 0.000052030 -0.000000204 0.000056353 20 6 0.000003741 0.000005140 0.000000236 21 6 -0.000014473 0.000014609 0.000030052 22 6 0.000005661 0.000000690 -0.000013170 23 6 -0.000021227 0.000007196 -0.000033940 24 6 0.000012693 -0.000007404 0.000031167 25 6 0.000005751 -0.000044529 0.000046488 26 6 0.000037114 -0.000009723 0.000041971 27 6 0.000025718 0.000033334 -0.000095508 28 6 -0.000011423 -0.000024850 0.000059375 29 6 -0.000028443 0.000008716 -0.000040788 30 6 0.000050254 -0.000004587 0.000042337 31 6 -0.000147095 0.000016945 -0.000106229 32 1 0.000026308 0.000024120 -0.000022362 33 1 -0.000001024 0.000001269 0.000008669 34 1 0.000017049 0.000020326 -0.000016971 35 1 0.000001474 -0.000003865 -0.000008291 36 1 0.000007275 0.000008733 0.000002159 37 1 -0.000007846 0.000012321 -0.000001128 38 1 -0.000042383 -0.000004021 0.000007260 39 1 -0.000008162 0.000007910 0.000005336 40 1 -0.000013546 -0.000004312 0.000003798 41 1 -0.000004227 0.000003395 -0.000011808 42 1 0.000007223 0.000004590 0.000001428 43 1 0.000009490 -0.000007427 0.000006540 44 1 0.000006778 -0.000009341 0.000004870 45 1 0.000003390 0.000005526 -0.000007856 46 1 0.000030463 0.000007049 0.000001340 47 1 -0.000002638 -0.000006283 0.000012340 48 1 -0.000009083 0.000007212 -0.000014094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147095 RMS 0.000031391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162311 RMS 0.000023680 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= -1.37D-06 DEPred=-2.36D-06 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 5.4672D-01 5.1346D-02 Trust test= 5.80D-01 RLast= 1.71D-02 DXMaxT set to 3.25D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00325 0.00393 0.00546 0.00675 0.00925 Eigenvalues --- 0.00979 0.01092 0.01263 0.01468 0.01490 Eigenvalues --- 0.01579 0.01705 0.01726 0.01780 0.01929 Eigenvalues --- 0.02050 0.02100 0.02105 0.02149 0.02154 Eigenvalues --- 0.02180 0.02184 0.02186 0.02196 0.02207 Eigenvalues --- 0.02211 0.02216 0.02237 0.02240 0.02271 Eigenvalues --- 0.02275 0.02286 0.02399 0.02475 0.02498 Eigenvalues --- 0.02551 0.02685 0.02798 0.03922 0.04895 Eigenvalues --- 0.05009 0.05453 0.05641 0.05666 0.05719 Eigenvalues --- 0.06003 0.06754 0.07524 0.09166 0.12569 Eigenvalues --- 0.14250 0.15884 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16003 0.16022 0.16055 0.16178 0.16857 Eigenvalues --- 0.17195 0.18749 0.19927 0.21885 0.22179 Eigenvalues --- 0.22509 0.22588 0.23258 0.23544 0.23802 Eigenvalues --- 0.24141 0.24385 0.24615 0.24871 0.24987 Eigenvalues --- 0.25000 0.25000 0.25139 0.25605 0.26687 Eigenvalues --- 0.27802 0.28074 0.28679 0.29276 0.29688 Eigenvalues --- 0.30098 0.31803 0.32664 0.33841 0.34323 Eigenvalues --- 0.34458 0.34568 0.34610 0.34840 0.35194 Eigenvalues --- 0.35358 0.35462 0.35482 0.35514 0.35566 Eigenvalues --- 0.35624 0.35705 0.35846 0.35991 0.36068 Eigenvalues --- 0.36789 0.38899 0.39852 0.41898 0.42473 Eigenvalues --- 0.42984 0.43451 0.45110 0.45623 0.46353 Eigenvalues --- 0.46601 0.46861 0.47169 0.47470 0.47623 Eigenvalues --- 0.47947 0.48131 0.49187 0.49484 0.52356 Eigenvalues --- 0.52808 0.53401 0.54900 0.56645 0.60311 Eigenvalues --- 0.62066 0.65491 1.29398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.50401770D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90715 0.24417 -0.11203 -0.03710 0.00685 RFO-DIIS coefs: -0.00564 -0.00339 Iteration 1 RMS(Cart)= 0.00240403 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00006 0.00003 -0.00003 3.29673 R2 3.24145 0.00000 0.00002 0.00009 0.00011 3.24155 R3 2.55386 -0.00000 -0.00000 0.00005 0.00005 2.55391 R4 2.53300 -0.00001 0.00000 -0.00009 -0.00009 2.53291 R5 2.65960 -0.00002 0.00002 -0.00003 -0.00001 2.65959 R6 1.83934 0.00000 0.00001 0.00000 0.00001 1.83936 R7 2.54943 -0.00004 -0.00001 0.00005 0.00004 2.54946 R8 2.74180 -0.00002 0.00006 -0.00016 -0.00010 2.74170 R9 2.53491 0.00004 -0.00001 0.00003 0.00003 2.53494 R10 2.44966 0.00003 -0.00001 -0.00002 -0.00003 2.44963 R11 2.60901 0.00003 -0.00006 0.00004 -0.00003 2.60898 R12 2.49819 0.00001 0.00002 -0.00001 0.00001 2.49821 R13 2.49979 -0.00002 -0.00002 -0.00003 -0.00005 2.49974 R14 2.56153 0.00003 -0.00006 0.00005 -0.00001 2.56152 R15 2.18835 0.00004 -0.00002 0.00001 -0.00001 2.18834 R16 2.93953 0.00001 -0.00008 0.00021 0.00013 2.93966 R17 2.92464 0.00004 0.00001 0.00006 0.00007 2.92470 R18 2.89458 0.00009 -0.00013 0.00029 0.00016 2.89474 R19 2.89269 0.00000 -0.00007 0.00014 0.00008 2.89277 R20 2.84877 0.00000 -0.00000 0.00004 0.00003 2.84881 R21 2.06932 -0.00004 0.00005 -0.00005 -0.00001 2.06932 R22 2.06496 0.00000 -0.00001 0.00002 0.00001 2.06497 R23 2.05965 -0.00003 0.00004 -0.00008 -0.00005 2.05960 R24 2.63347 0.00008 -0.00005 0.00016 0.00011 2.63358 R25 2.63703 0.00004 -0.00006 0.00007 0.00000 2.63703 R26 2.06070 0.00000 -0.00002 0.00001 -0.00001 2.06069 R27 2.06430 -0.00001 0.00003 -0.00006 -0.00002 2.06427 R28 2.06364 -0.00001 0.00001 -0.00003 -0.00002 2.06362 R29 2.61527 -0.00003 0.00001 -0.00008 -0.00007 2.61520 R30 2.63071 -0.00000 0.00002 -0.00001 0.00001 2.63073 R31 2.04779 -0.00001 0.00001 -0.00000 0.00000 2.04779 R32 2.58584 -0.00000 0.00002 -0.00002 -0.00001 2.58583 R33 2.78734 0.00003 -0.00002 0.00011 0.00008 2.78742 R34 2.62035 0.00004 -0.00002 0.00009 0.00007 2.62042 R35 2.04594 0.00001 -0.00001 0.00003 0.00002 2.04596 R36 2.61801 0.00000 -0.00002 0.00000 -0.00002 2.61799 R37 2.04692 0.00001 -0.00002 0.00004 0.00002 2.04694 R38 2.04317 -0.00001 0.00000 0.00001 0.00001 2.04318 R39 2.04073 0.00001 -0.00002 0.00003 0.00001 2.04075 R40 2.64811 0.00003 -0.00004 0.00004 0.00000 2.64811 R41 2.64705 0.00010 -0.00009 0.00022 0.00013 2.64718 R42 2.04187 -0.00001 -0.00000 0.00001 0.00001 2.04188 R43 2.61879 -0.00003 0.00002 -0.00010 -0.00008 2.61871 R44 2.04946 -0.00001 0.00001 0.00001 0.00003 2.04949 R45 2.62072 -0.00004 0.00004 -0.00010 -0.00006 2.62066 R46 2.04768 -0.00003 0.00003 -0.00007 -0.00004 2.04764 R47 2.64590 0.00007 -0.00006 0.00015 0.00010 2.64600 R48 2.04864 0.00001 -0.00000 0.00003 0.00002 2.04867 R49 2.64404 0.00002 -0.00003 0.00003 -0.00000 2.64404 R50 2.04882 0.00001 -0.00001 0.00005 0.00004 2.04886 R51 2.71745 -0.00004 0.00005 -0.00009 -0.00004 2.71741 A1 1.56113 0.00000 -0.00002 0.00004 0.00002 1.56115 A2 1.87625 -0.00006 0.00001 -0.00020 -0.00019 1.87606 A3 2.09773 -0.00001 0.00009 -0.00008 0.00001 2.09774 A4 1.91324 0.00004 -0.00006 0.00014 0.00008 1.91332 A5 2.26364 -0.00003 -0.00002 -0.00008 -0.00010 2.26354 A6 1.95013 -0.00001 -0.00000 0.00009 0.00008 1.95022 A7 1.79336 -0.00005 0.00001 -0.00001 -0.00001 1.79336 A8 1.79217 -0.00004 -0.00005 0.00023 0.00017 1.79235 A9 1.87202 -0.00003 -0.00000 -0.00007 -0.00007 1.87194 A10 1.90175 -0.00003 0.00011 -0.00043 -0.00032 1.90143 A11 1.92922 0.00001 0.00012 -0.00015 -0.00003 1.92919 A12 1.92115 0.00002 0.00011 -0.00008 0.00003 1.92118 A13 1.91100 -0.00001 -0.00019 0.00025 0.00006 1.91107 A14 1.92792 0.00003 -0.00015 0.00047 0.00032 1.92824 A15 1.94097 -0.00002 -0.00014 0.00015 0.00001 1.94098 A16 1.94894 -0.00000 0.00010 -0.00019 -0.00009 1.94885 A17 1.85787 0.00001 0.00003 -0.00004 -0.00002 1.85785 A18 1.92111 0.00000 0.00001 -0.00006 -0.00005 1.92106 A19 1.91094 0.00000 -0.00005 0.00016 0.00011 1.91106 A20 1.88178 0.00001 0.00006 -0.00002 0.00004 1.88182 A21 1.92756 -0.00001 0.00011 -0.00022 -0.00011 1.92745 A22 1.89912 0.00000 0.00010 -0.00001 0.00009 1.89920 A23 1.87780 -0.00000 -0.00012 0.00011 -0.00001 1.87780 A24 1.89426 0.00000 -0.00002 -0.00009 -0.00011 1.89415 A25 1.95306 0.00002 -0.00009 0.00023 0.00014 1.95321 A26 1.91141 -0.00001 0.00002 -0.00002 0.00000 1.91142 A27 2.13221 0.00006 -0.00016 0.00026 0.00010 2.13231 A28 2.11549 -0.00003 0.00011 -0.00019 -0.00008 2.11541 A29 2.03549 -0.00003 0.00005 -0.00007 -0.00002 2.03547 A30 1.91776 0.00001 -0.00006 -0.00003 -0.00009 1.91767 A31 1.92911 -0.00001 -0.00005 0.00009 0.00003 1.92914 A32 1.91871 -0.00001 0.00003 -0.00003 0.00000 1.91872 A33 1.90303 -0.00000 0.00002 0.00003 0.00005 1.90308 A34 1.89920 -0.00000 0.00002 -0.00003 -0.00000 1.89920 A35 1.89557 0.00001 0.00004 -0.00003 0.00001 1.89558 A36 1.98879 0.00000 0.00003 -0.00008 -0.00005 1.98874 A37 2.11356 0.00005 0.00001 0.00021 0.00022 2.11378 A38 2.18083 -0.00005 -0.00004 -0.00013 -0.00017 2.18066 A39 2.07454 0.00003 -0.00009 0.00015 0.00006 2.07460 A40 2.04873 -0.00004 0.00011 -0.00015 -0.00004 2.04869 A41 2.15988 0.00001 -0.00002 0.00000 -0.00002 2.15986 A42 2.12736 0.00001 -0.00003 0.00005 0.00002 2.12738 A43 2.06337 -0.00000 0.00001 -0.00011 -0.00009 2.06327 A44 2.09243 -0.00001 0.00002 0.00006 0.00007 2.09250 A45 2.00348 -0.00000 0.00000 -0.00002 -0.00002 2.00346 A46 2.07627 0.00005 -0.00006 0.00015 0.00008 2.07635 A47 2.20341 -0.00004 0.00007 -0.00012 -0.00006 2.20335 A48 2.04215 0.00000 -0.00000 0.00003 0.00003 2.04219 A49 2.11456 0.00001 -0.00000 0.00005 0.00005 2.11461 A50 2.12647 -0.00001 0.00000 -0.00009 -0.00008 2.12638 A51 2.06689 -0.00000 0.00001 -0.00000 0.00000 2.06689 A52 2.12466 0.00000 -0.00000 0.00003 0.00003 2.12469 A53 2.09164 0.00000 -0.00000 -0.00003 -0.00003 2.09161 A54 1.92505 0.00000 0.00008 -0.00023 -0.00015 1.92490 A55 2.13964 -0.00000 0.00000 0.00010 0.00010 2.13974 A56 2.21847 -0.00000 -0.00008 0.00013 0.00005 2.21852 A57 1.92122 0.00001 -0.00001 -0.00003 -0.00004 1.92118 A58 2.10978 -0.00000 -0.00000 0.00008 0.00007 2.10986 A59 2.25214 -0.00001 0.00001 -0.00005 -0.00004 2.25211 A60 2.06667 -0.00000 -0.00001 -0.00001 -0.00002 2.06665 A61 2.08192 -0.00000 0.00001 0.00003 0.00004 2.08195 A62 2.13460 0.00001 -0.00000 -0.00002 -0.00002 2.13458 A63 2.11805 -0.00005 0.00009 -0.00018 -0.00010 2.11795 A64 2.08527 0.00004 -0.00006 0.00011 0.00005 2.08533 A65 2.07986 0.00001 -0.00003 0.00007 0.00004 2.07991 A66 2.00075 0.00006 0.00003 -0.00013 -0.00010 2.00065 A67 2.12490 -0.00004 0.00000 -0.00000 -0.00000 2.12490 A68 2.15752 -0.00002 -0.00004 0.00014 0.00010 2.15762 A69 2.10628 -0.00002 0.00002 -0.00006 -0.00004 2.10624 A70 2.09979 0.00001 -0.00002 0.00002 -0.00000 2.09979 A71 2.07704 0.00000 0.00000 0.00004 0.00004 2.07708 A72 2.10569 0.00000 -0.00001 -0.00003 -0.00004 2.10565 A73 2.07689 0.00002 -0.00004 0.00004 -0.00000 2.07689 A74 2.10060 -0.00002 0.00005 -0.00001 0.00004 2.10064 A75 2.08689 -0.00001 0.00004 -0.00002 0.00002 2.08691 A76 2.10256 -0.00001 0.00003 -0.00004 -0.00001 2.10255 A77 2.09372 0.00002 -0.00007 0.00006 -0.00001 2.09371 A78 2.08727 -0.00003 0.00006 -0.00006 0.00000 2.08727 A79 2.10317 0.00000 -0.00000 0.00000 0.00000 2.10317 A80 2.09274 0.00002 -0.00006 0.00006 -0.00000 2.09274 A81 2.10036 0.00004 -0.00008 0.00009 0.00001 2.10037 A82 2.09103 0.00002 0.00004 0.00003 0.00007 2.09110 A83 2.09179 -0.00006 0.00004 -0.00012 -0.00008 2.09171 A84 3.14355 -0.00016 -0.00044 -0.00518 -0.00562 3.13793 A85 3.14166 -0.00000 -0.00005 -0.00003 -0.00008 3.14158 D1 0.00640 -0.00001 -0.00015 -0.00001 -0.00016 0.00624 D2 -3.13826 -0.00000 0.00014 -0.00011 0.00004 -3.13822 D3 -0.00619 0.00000 0.00019 -0.00014 0.00004 -0.00615 D4 3.12613 0.00001 0.00000 0.00020 0.00020 3.12633 D5 -2.89688 -0.00002 -0.00021 -0.00119 -0.00140 -2.89827 D6 -0.81768 -0.00003 -0.00001 -0.00157 -0.00158 -0.81926 D7 1.30399 -0.00000 -0.00005 -0.00136 -0.00141 1.30258 D8 3.02867 -0.00001 -0.00024 0.00023 -0.00001 3.02866 D9 0.01423 -0.00001 -0.00031 0.00037 0.00006 0.01429 D10 -1.02118 0.00001 -0.00002 0.00068 0.00066 -1.02052 D11 1.05634 0.00000 0.00008 0.00043 0.00051 1.05685 D12 3.12578 -0.00001 0.00010 0.00046 0.00056 3.12633 D13 1.96454 0.00001 0.00006 0.00053 0.00059 1.96513 D14 -2.24112 0.00001 0.00017 0.00027 0.00044 -2.24068 D15 -0.17169 0.00000 0.00018 0.00031 0.00049 -0.17120 D16 -0.02007 0.00001 0.00034 -0.00043 -0.00009 -0.02016 D17 3.12870 0.00001 -0.00000 -0.00004 -0.00005 3.12865 D18 -3.01872 0.00000 0.00026 -0.00028 -0.00003 -3.01874 D19 0.13005 0.00000 -0.00009 0.00011 0.00002 0.13007 D20 -0.00464 0.00001 0.00007 0.00016 0.00023 -0.00441 D21 3.14016 0.00000 -0.00024 0.00026 0.00002 3.14018 D22 -0.00034 -0.00001 0.00008 -0.00028 -0.00019 -0.00054 D23 -3.13453 -0.00001 0.00001 -0.00028 -0.00027 -3.13480 D24 -0.00419 0.00001 0.00018 -0.00019 -0.00001 -0.00421 D25 3.13214 0.00001 0.00006 -0.00005 0.00000 3.13214 D26 0.01615 -0.00001 -0.00021 0.00029 0.00008 0.01623 D27 -3.13302 -0.00000 0.00015 -0.00012 0.00003 -3.13299 D28 -0.00732 -0.00000 0.00002 -0.00006 -0.00004 -0.00737 D29 3.13964 0.00000 0.00014 -0.00020 -0.00006 3.13958 D30 -0.92603 -0.00002 -0.00147 -0.00002 -0.00149 -0.92751 D31 1.22746 -0.00003 -0.00149 -0.00012 -0.00161 1.22585 D32 -3.00628 -0.00002 -0.00135 -0.00028 -0.00162 -3.00790 D33 -2.99270 0.00002 -0.00166 0.00058 -0.00108 -2.99377 D34 -0.83921 0.00001 -0.00168 0.00048 -0.00120 -0.84041 D35 1.21024 0.00002 -0.00154 0.00033 -0.00121 1.20903 D36 1.16796 -0.00003 -0.00143 -0.00011 -0.00154 1.16642 D37 -2.96174 -0.00004 -0.00145 -0.00021 -0.00166 -2.96340 D38 -0.91229 -0.00003 -0.00131 -0.00036 -0.00167 -0.91396 D39 1.28929 0.00002 0.00091 0.00002 0.00093 1.29022 D40 -0.79119 0.00002 0.00073 0.00023 0.00096 -0.79022 D41 -2.90245 0.00002 0.00077 0.00017 0.00094 -2.90150 D42 -2.94561 -0.00002 0.00104 -0.00037 0.00067 -2.94494 D43 1.25711 -0.00002 0.00086 -0.00016 0.00070 1.25781 D44 -0.85415 -0.00002 0.00090 -0.00022 0.00068 -0.85347 D45 -0.83318 0.00000 0.00078 0.00019 0.00098 -0.83220 D46 -2.91365 0.00001 0.00061 0.00040 0.00101 -2.91264 D47 1.25827 0.00000 0.00065 0.00034 0.00099 1.25926 D48 -3.04363 -0.00001 0.00101 -0.00022 0.00079 -3.04284 D49 0.09892 -0.00001 0.00112 -0.00030 0.00083 0.09975 D50 1.18096 0.00003 0.00106 -0.00019 0.00086 1.18182 D51 -1.95967 0.00002 0.00117 -0.00027 0.00090 -1.95878 D52 -0.93749 -0.00001 0.00113 -0.00055 0.00058 -0.93691 D53 2.20506 -0.00002 0.00124 -0.00063 0.00061 2.20567 D54 1.10673 -0.00000 0.00016 -0.00024 -0.00008 1.10665 D55 -0.99432 -0.00000 0.00021 -0.00032 -0.00011 -0.99443 D56 -3.08671 0.00000 0.00018 -0.00032 -0.00014 -3.08685 D57 -1.06258 0.00001 0.00013 -0.00007 0.00006 -1.06252 D58 3.11956 0.00001 0.00018 -0.00014 0.00004 3.11959 D59 1.02716 0.00001 0.00014 -0.00014 0.00000 1.02717 D60 -3.12822 -0.00000 0.00008 -0.00010 -0.00002 -3.12824 D61 1.05392 -0.00000 0.00013 -0.00018 -0.00005 1.05388 D62 -1.03847 -0.00000 0.00010 -0.00018 -0.00008 -1.03855 D63 1.86296 0.00001 -0.00001 -0.00053 -0.00053 1.86242 D64 -1.28206 0.00002 0.00032 -0.00063 -0.00032 -1.28238 D65 -2.25553 -0.00001 -0.00011 -0.00051 -0.00062 -2.25615 D66 0.88263 -0.00000 0.00021 -0.00061 -0.00040 0.88224 D67 -0.17204 -0.00000 -0.00013 -0.00036 -0.00049 -0.17252 D68 2.96613 0.00001 0.00019 -0.00046 -0.00027 2.96586 D69 0.00734 0.00000 0.00002 0.00021 0.00023 0.00757 D70 3.14024 -0.00000 0.00004 0.00001 0.00005 3.14029 D71 -3.13517 0.00001 -0.00008 0.00028 0.00020 -3.13497 D72 -0.00227 -0.00000 -0.00007 0.00008 0.00002 -0.00226 D73 3.14069 0.00000 -0.00003 -0.00012 -0.00015 3.14054 D74 0.00797 -0.00000 0.00003 -0.00023 -0.00020 0.00776 D75 0.00001 -0.00000 0.00008 -0.00020 -0.00012 -0.00011 D76 -3.13272 -0.00000 0.00013 -0.00031 -0.00017 -3.13289 D77 3.13596 -0.00001 0.00002 -0.00013 -0.00010 3.13586 D78 -0.00400 -0.00000 0.00002 -0.00010 -0.00008 -0.00408 D79 0.00294 0.00000 0.00001 0.00007 0.00007 0.00302 D80 -3.13702 0.00000 0.00001 0.00009 0.00010 -3.13692 D81 0.00140 0.00000 -0.00003 0.00016 0.00013 0.00153 D82 -3.13970 0.00000 -0.00003 0.00002 -0.00001 -3.13971 D83 3.13398 0.00000 -0.00009 0.00027 0.00018 3.13416 D84 -0.00712 0.00000 -0.00008 0.00013 0.00004 -0.00708 D85 0.00511 0.00000 -0.00019 0.00027 0.00007 0.00519 D86 -3.12624 0.00000 0.00001 -0.00011 -0.00010 -3.12634 D87 3.13867 0.00000 -0.00012 0.00027 0.00015 3.13883 D88 0.00733 -0.00000 0.00009 -0.00011 -0.00003 0.00730 D89 -2.95316 -0.00001 0.00001 -0.00063 -0.00062 -2.95378 D90 0.18851 -0.00001 -0.00003 -0.00046 -0.00048 0.18802 D91 0.19676 -0.00001 -0.00007 -0.00063 -0.00070 0.19607 D92 -2.94475 -0.00000 -0.00011 -0.00046 -0.00056 -2.94532 D93 3.14106 -0.00000 -0.00001 0.00009 0.00008 3.14114 D94 -0.00138 -0.00000 0.00004 -0.00011 -0.00007 -0.00145 D95 -0.00218 -0.00000 -0.00001 0.00006 0.00005 -0.00212 D96 3.13857 -0.00000 0.00004 -0.00014 -0.00009 3.13847 D97 3.14005 -0.00000 0.00002 -0.00020 -0.00018 3.13987 D98 -0.00069 -0.00000 -0.00003 -0.00000 -0.00003 -0.00072 D99 -0.00203 -0.00000 0.00002 -0.00006 -0.00004 -0.00207 D100 3.14042 0.00000 -0.00003 0.00014 0.00010 3.14053 D101 -3.13331 -0.00000 -0.00001 0.00008 0.00007 -3.13324 D102 0.02155 -0.00000 0.00003 0.00000 0.00003 0.02158 D103 0.00821 -0.00000 0.00003 -0.00009 -0.00007 0.00815 D104 -3.12011 -0.00000 0.00006 -0.00017 -0.00011 -3.12022 D105 3.13505 0.00000 0.00000 -0.00008 -0.00007 3.13498 D106 -0.00369 0.00000 -0.00002 -0.00007 -0.00008 -0.00377 D107 -0.00647 0.00000 -0.00003 0.00009 0.00006 -0.00641 D108 3.13797 0.00000 -0.00005 0.00010 0.00005 3.13802 D109 -0.00454 0.00000 -0.00001 0.00006 0.00005 -0.00449 D110 -3.13942 -0.00000 0.00001 -0.00002 -0.00001 -3.13943 D111 3.12396 0.00000 -0.00004 0.00013 0.00009 3.12405 D112 -0.01092 0.00000 -0.00003 0.00005 0.00003 -0.01089 D113 0.00109 -0.00000 0.00002 -0.00005 -0.00004 0.00105 D114 -3.13880 0.00000 -0.00001 0.00002 0.00001 -3.13879 D115 3.13980 -0.00000 0.00004 -0.00006 -0.00003 3.13977 D116 -0.00010 0.00000 0.00001 0.00001 0.00002 -0.00007 D117 -0.00095 -0.00000 -0.00001 -0.00002 -0.00003 -0.00098 D118 -3.13930 -0.00000 0.00001 -0.00010 -0.00009 -3.13939 D119 3.13396 0.00000 -0.00002 0.00006 0.00004 3.13400 D120 -0.00439 -0.00000 -0.00000 -0.00002 -0.00002 -0.00441 D121 0.00267 0.00000 0.00000 0.00002 0.00002 0.00269 D122 3.14101 0.00000 -0.00002 0.00010 0.00008 3.14110 D123 -3.14061 -0.00000 0.00003 -0.00005 -0.00003 -3.14064 D124 -0.00227 0.00000 0.00001 0.00003 0.00003 -0.00223 Item Value Threshold Converged? Maximum Force 0.000162 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009955 0.000006 NO RMS Displacement 0.002404 0.000004 NO Predicted change in Energy=-7.494706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757336 -1.551790 2.612668 2 9 0 -3.554064 -0.923887 1.741572 3 9 0 -6.940344 -0.985648 -1.486954 4 8 0 -0.784448 0.305017 -1.224013 5 7 0 -2.202240 2.004639 0.782225 6 7 0 1.569068 -1.037379 0.238626 7 7 0 -1.993096 2.742087 -0.327977 8 7 0 -3.828034 3.466215 0.761633 9 7 0 8.698184 0.782579 -1.725937 10 6 0 -1.506603 -0.180364 -0.117824 11 6 0 -0.867640 -1.538676 0.290352 12 6 0 -1.386466 0.833977 1.044936 13 6 0 -2.976649 -0.398059 -0.489409 14 6 0 -0.783416 -2.492273 -0.904166 15 6 0 0.498530 -1.350310 0.899222 16 6 0 -3.934282 -0.764212 0.454557 17 6 0 -3.421831 -0.238171 -1.802249 18 6 0 2.668780 -0.933011 1.066779 19 6 0 -5.270084 -0.967785 0.155584 20 6 0 -4.754001 -0.433528 -2.156025 21 6 0 -3.305216 2.438723 1.410278 22 6 0 2.415742 -1.174397 2.389702 23 6 0 -5.653032 -0.795065 -1.165917 24 6 0 3.973528 -0.574018 0.479838 25 6 0 -2.991828 3.607631 -0.295786 26 6 0 5.158106 -0.669843 1.222327 27 6 0 4.033351 -0.127549 -0.846588 28 6 0 6.375270 -0.319525 0.660082 29 6 0 5.246113 0.223772 -1.420158 30 6 0 6.420470 0.129489 -0.665402 31 6 0 7.681059 0.491779 -1.254872 32 1 0 -1.519662 -1.970059 1.057083 33 1 0 -0.341957 1.143872 1.128836 34 1 0 -1.717067 0.407955 1.992078 35 1 0 -0.124478 -2.074718 -1.666122 36 1 0 -1.773332 -2.651712 -1.337655 37 1 0 -0.384082 -3.456669 -0.583253 38 1 0 -1.025921 1.240341 -1.343433 39 1 0 -2.697076 0.038294 -2.558942 40 1 0 -5.979730 -1.247701 0.923848 41 1 0 -5.096527 -0.310401 -3.176235 42 1 0 -3.673559 1.985998 2.320424 43 1 0 3.094969 -1.143789 3.228710 44 1 0 -3.113309 4.364163 -1.057634 45 1 0 5.135683 -1.032081 2.244342 46 1 0 3.116091 -0.057710 -1.419187 47 1 0 7.289864 -0.396894 1.236989 48 1 0 5.289428 0.571509 -2.446175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443112 0.000000 3 F 8.739663 4.679112 0.000000 4 O 4.532655 4.239772 6.295237 0.000000 5 N 4.975722 3.365121 6.044884 2.987280 0.000000 6 N 2.561172 5.340244 8.682765 3.079023 4.875669 7 N 5.886396 4.489880 6.301945 2.864092 1.349118 8 N 7.045022 4.506476 5.878920 4.816573 2.186283 9 N 9.345044 12.847304 15.739991 9.507908 11.251825 10 C 3.802870 2.863961 5.661143 1.407394 2.463380 11 C 2.834409 3.114624 6.351567 2.387348 3.818139 12 C 3.570093 2.876433 6.369228 2.406316 1.450846 13 C 4.989652 2.363722 4.129314 2.416547 2.826609 14 C 3.953043 4.139596 6.365322 2.815516 5.007913 15 C 1.744555 4.161119 7.820721 2.982327 4.308542 16 C 5.223888 1.351470 3.585374 3.725896 3.282358 17 C 6.219528 3.611974 3.610827 2.754123 3.632782 18 C 2.535010 6.259330 9.942816 4.324954 5.695401 19 C 6.535145 2.337095 2.342652 4.862534 4.317366 20 C 7.373316 4.107501 2.352145 4.143844 4.592326 21 C 5.820161 3.388041 5.773598 4.224507 1.341430 22 C 1.715357 6.010109 10.129187 5.048645 5.832325 23 C 7.479517 3.588281 1.340358 4.991659 4.851965 24 C 3.981067 7.640616 11.097311 5.129732 6.699330 25 C 7.009634 5.000158 6.173157 4.079385 2.086896 26 C 4.698687 8.731326 12.402114 6.499915 7.843548 27 C 4.972644 8.056152 11.025805 4.851881 6.788362 28 C 6.073899 10.006325 13.504039 7.429767 8.887651 29 C 6.290105 9.421081 12.246506 6.034298 7.968686 30 C 6.755999 10.314768 13.432417 7.228672 8.942200 31 C 8.189749 11.713700 14.697690 8.467624 10.203829 32 H 2.789178 2.387843 6.068359 3.304529 4.042238 33 H 3.267537 3.868940 7.410528 2.536805 2.078873 34 H 3.216894 2.282786 6.428719 3.350167 2.061199 35 H 4.399898 4.969794 6.904651 2.508816 5.191595 36 H 4.818627 3.954494 5.431029 3.119783 5.134146 37 H 3.891698 4.676385 7.064502 3.836815 5.915752 38 H 5.160110 4.537911 6.321078 0.973345 2.546821 39 H 6.419260 4.489392 4.494768 2.347620 3.908295 40 H 6.952169 2.580191 2.608337 5.832255 4.986703 41 H 8.325873 5.190413 2.590230 4.773252 5.422703 42 H 5.677516 2.969306 5.830840 4.871929 2.128658 43 H 2.451632 6.816859 11.089184 6.080762 6.630107 44 H 7.965646 5.999441 6.591737 4.682728 3.127695 45 H 4.424441 8.704951 12.639428 6.990370 8.074935 46 H 4.904269 7.431798 10.099383 3.922228 6.114258 47 H 6.774968 10.868445 14.500528 8.470167 9.801746 48 H 7.116190 9.898524 12.365766 6.201345 8.282604 6 7 8 9 10 6 N 0.000000 7 N 5.224406 0.000000 8 N 7.048731 2.253577 0.000000 9 N 7.615514 10.958897 13.049753 0.000000 10 C 3.212676 2.970112 4.411352 10.375499 0.000000 11 C 2.488276 4.469219 5.833950 10.047817 1.555601 12 C 3.589888 2.427709 3.601415 10.458516 1.547686 13 C 4.647829 3.294534 4.150009 11.799349 1.531829 14 C 2.992804 5.403133 6.895517 10.064825 2.546812 15 C 1.296289 4.945901 6.475879 8.869893 2.534505 16 C 5.514355 4.083467 4.242888 12.912255 2.561664 17 C 5.450961 3.618936 4.523379 12.163162 2.551220 18 C 1.380614 6.097932 7.852063 6.862669 4.404950 19 C 6.840011 4.973494 4.701825 14.202691 3.854682 20 C 6.788240 4.587907 4.957634 13.513889 3.842389 21 C 6.100385 2.198914 1.322807 12.516400 3.525581 22 C 2.315762 6.493264 7.947995 7.761270 4.760313 23 C 7.361399 5.158364 5.020415 14.448529 4.320791 24 C 2.460551 6.873843 8.790180 5.387780 5.526662 25 C 6.531729 1.321994 1.355498 12.111260 4.072649 26 C 3.739511 8.073686 9.903027 4.830522 6.815713 27 C 2.842212 6.694911 8.792206 4.833452 5.587931 28 C 4.877758 8.965449 10.883453 3.507656 7.921391 29 C 4.226432 7.742152 9.879970 3.510351 6.889018 30 C 5.070990 8.816326 10.872074 2.596006 7.952002 31 C 6.474975 9.975585 12.057064 1.158020 9.282122 32 H 3.328666 4.934253 5.913455 10.941965 2.140931 33 H 3.033537 2.720819 4.204860 9.487066 2.159668 34 H 3.995281 3.302578 3.914477 11.065326 2.200478 35 H 2.751770 5.337038 7.093113 9.274001 2.809995 36 H 4.032663 5.491886 6.786592 11.027138 2.768879 37 H 3.216092 6.409264 7.848302 10.087840 3.494403 38 H 3.798011 2.054707 4.151825 9.742386 1.936898 39 H 5.213775 3.575373 4.904684 11.449883 2.724719 40 H 7.582752 5.777433 5.184314 15.052727 4.715205 41 H 7.524622 5.202071 5.601670 13.913736 4.717875 42 H 6.399987 3.226400 2.155164 13.072157 3.915850 43 H 3.358615 7.323829 8.675631 7.723694 5.770784 44 H 7.265095 2.102001 2.151018 12.360653 4.910955 45 H 4.091902 8.466443 10.138112 5.634494 7.101071 46 H 2.470096 5.927343 8.086711 5.653313 4.803945 47 H 5.842470 9.923491 11.779526 3.486181 8.902822 48 H 4.861868 7.888811 10.089474 3.490403 7.223058 11 12 13 14 15 11 C 0.000000 12 C 2.543239 0.000000 13 C 2.521301 2.529982 0.000000 14 C 1.530788 3.902129 3.060723 0.000000 15 C 1.507523 2.888868 3.861600 2.489915 0.000000 16 C 3.167184 3.064983 1.393629 3.841910 4.493447 17 C 3.548829 3.660419 1.395456 3.584516 4.889175 18 C 3.670958 4.423545 5.880371 4.270079 2.216347 19 C 4.441351 4.372617 2.449582 4.855648 5.828914 20 C 4.723338 4.815912 2.436770 4.644472 6.145251 21 C 4.797470 2.527901 3.429884 6.002570 5.393184 22 C 3.914149 4.505414 6.161969 4.777130 2.434784 23 C 5.057041 5.073976 2.788961 5.163544 6.512666 24 C 4.939977 5.570577 7.019641 5.312597 3.585264 25 C 5.598233 3.473884 4.010395 6.515829 6.179953 26 C 6.158982 6.717468 8.317340 6.568478 4.720072 27 C 5.225287 5.820379 7.024304 5.366235 4.127706 28 C 7.354099 7.856414 9.422627 7.642938 5.971246 29 C 6.588630 7.102123 8.298601 6.633127 5.513329 30 C 7.537425 8.023080 9.413560 7.669851 6.301366 31 C 8.921363 9.360889 10.722149 8.981921 7.721537 32 H 1.095035 2.807225 2.643035 2.158996 2.117099 33 H 2.859277 1.092737 3.455122 4.189216 2.641985 34 H 2.721539 1.089895 2.897238 4.203719 3.032277 35 H 2.160422 4.171685 3.511512 1.090472 2.737499 36 H 2.170146 4.239862 2.691922 1.092367 3.443635 37 H 2.162339 4.697384 4.010649 1.092023 2.722772 38 H 3.227575 2.449373 2.686828 3.766187 3.750323 39 H 3.735258 3.916471 2.133432 3.578288 4.909076 40 H 5.159405 5.044415 3.426031 5.647325 6.479120 41 H 5.604407 5.735193 3.423536 5.340954 6.999674 42 H 4.941428 2.860911 3.750277 6.229431 5.527847 43 H 4.948954 5.363179 7.158566 5.825886 3.494375 44 H 6.457833 4.457017 4.797949 7.243111 7.037746 45 H 6.333608 6.889062 8.584014 6.861559 4.838781 46 H 4.581036 5.209609 6.172665 4.625851 3.727929 47 H 8.291239 8.765309 10.410655 8.611214 6.866244 48 H 7.060520 7.538191 8.549680 6.974524 6.151242 16 17 18 19 20 16 C 0.000000 17 C 2.373288 0.000000 18 C 6.633531 6.768283 0.000000 19 C 1.383905 2.789532 7.991060 0.000000 20 C 2.756162 1.392121 8.107628 2.428025 0.000000 21 C 3.401165 4.183263 6.868421 4.127864 4.802846 22 C 6.651003 7.247498 1.368364 8.006616 8.521604 23 C 2.362412 2.386066 8.617222 1.386668 1.385380 24 C 7.910137 7.746744 1.475040 9.257675 9.117964 25 C 4.534782 4.152652 7.383528 5.131142 4.785051 26 C 9.125234 9.107674 2.508027 10.486842 10.474683 27 C 8.098240 7.516998 2.484310 9.394905 8.889646 28 C 10.321185 10.102123 3.778868 11.674290 11.480599 29 C 9.421801 8.688650 3.763728 10.700149 10.048673 30 C 10.453415 9.914559 4.266677 11.770602 11.287504 31 C 11.807448 11.140315 5.704651 13.109227 12.501960 32 H 2.765410 3.846227 4.314928 3.985338 4.811023 33 H 4.123134 4.470674 3.658118 5.449106 5.722293 34 H 2.941767 4.209586 4.678677 4.229575 5.209398 35 H 4.552945 3.776767 4.071183 5.569666 4.936192 36 H 3.382955 2.959489 5.335503 4.158443 3.804531 37 H 4.574963 4.590490 4.290854 5.532941 5.541586 38 H 3.963529 2.852524 4.917661 5.013561 4.166620 39 H 3.354977 1.083645 6.548412 3.873141 2.148464 40 H 2.153568 3.872158 8.655414 1.082673 3.413343 41 H 3.839193 2.167409 8.870784 3.400484 1.083196 42 H 3.333631 4.691133 7.093483 3.995030 5.201928 43 H 7.566398 8.282474 2.213597 8.913428 9.544955 44 H 5.409339 4.672378 8.124391 5.878201 5.188080 45 H 9.248748 9.499275 2.735339 10.613530 10.841003 46 H 7.329244 6.551620 2.673250 8.581146 7.913439 47 H 11.257379 11.135644 4.655192 12.619336 12.512737 48 H 9.760903 8.772472 4.633813 10.983710 10.097760 21 22 23 24 25 21 C 0.000000 22 C 6.836904 0.000000 23 C 4.754620 8.825613 0.000000 24 C 7.932366 2.536677 9.768727 0.000000 25 C 2.091700 7.702041 5.217553 8.161125 0.000000 26 C 9.018111 3.022896 11.072493 1.401320 9.328605 27 C 8.095292 3.766447 9.714606 1.400828 7.975468 28 C 10.093688 4.404572 12.175405 2.421905 10.201900 29 C 9.275915 4.947818 10.949614 2.421967 8.976546 30 C 10.209308 5.203040 12.119190 2.791777 10.041187 31 C 11.471349 6.616844 13.396338 4.229768 11.159700 32 H 4.769729 4.230408 4.838088 5.697129 5.925213 33 H 3.246036 3.816943 6.101876 4.689963 3.888633 34 H 2.642863 4.443203 5.187679 5.969423 4.134883 35 H 6.320797 4.869600 5.696721 4.863218 6.510653 36 H 5.984174 5.798619 4.304499 6.375459 6.461392 37 H 6.874797 4.678274 5.931734 5.331848 7.535735 38 H 3.770176 5.622481 5.058117 5.622340 3.250602 39 H 4.678312 7.218075 3.372340 7.355683 4.236616 40 H 4.580323 8.522796 2.163038 9.985907 5.830035 41 H 5.639378 9.389373 2.141488 9.782753 5.298841 42 H 1.081204 6.860939 4.879262 8.271601 3.152619 43 H 7.556683 1.079917 9.796014 2.941565 8.488060 44 H 3.136039 8.551618 5.751482 8.773409 1.080515 45 H 9.164655 2.727537 11.317350 2.161921 9.697195 46 H 7.447901 4.030522 8.803712 2.146641 7.211340 47 H 10.969342 5.068562 13.170082 3.406279 11.139964 48 H 9.603470 5.889989 11.101533 3.406667 9.078624 26 27 28 29 30 26 C 0.000000 27 C 2.416520 0.000000 28 C 1.385760 2.791325 0.000000 29 C 2.790881 1.386795 2.428490 0.000000 30 C 2.407491 2.407745 1.400202 1.399164 0.000000 31 C 3.721717 3.722370 2.455677 2.455221 1.437990 32 H 6.805179 6.152622 8.075384 7.531622 8.391707 33 H 5.792150 4.966098 6.890748 6.210514 7.069560 34 H 7.001584 6.435223 8.233429 7.756491 8.565001 35 H 6.182435 4.663758 7.123107 5.846948 6.978274 36 H 7.650238 6.350599 8.708029 7.586028 8.679020 37 H 6.460834 5.537698 7.554893 6.778286 7.692152 38 H 6.962336 5.264429 7.824634 6.354346 7.559263 39 H 8.746619 6.946820 9.633153 8.026549 9.312543 40 H 11.156810 10.229906 12.392624 11.561971 12.577254 41 H 11.163962 9.424190 12.096262 10.504254 11.795720 42 H 9.287498 8.596133 10.442755 9.831477 10.688835 43 H 2.916631 4.303645 4.247074 5.301850 5.276770 44 H 9.947651 8.443623 10.720103 9.335641 10.439312 45 H 1.084543 3.403992 2.134055 3.875296 3.386227 46 H 3.394426 1.083565 3.874811 2.148541 3.394430 47 H 2.149211 3.875399 1.084108 3.409190 2.156854 48 H 3.875062 2.150603 3.409081 1.084209 2.155410 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.395004 3.329971 0.000000 34 H 9.943565 2.562838 1.782607 0.000000 35 H 8.226934 3.061591 4.268303 4.699195 0.000000 36 H 9.963629 2.502752 4.747512 4.522372 1.777507 37 H 9.004878 2.488022 4.908972 4.831614 1.774765 38 H 8.739548 4.038926 2.566949 3.506591 3.450556 39 H 10.469573 4.300631 4.513158 4.669995 3.446768 40 H 13.942374 4.520151 6.127489 4.696021 6.455687 41 H 12.946113 5.785275 6.576814 6.216771 5.487670 42 H 11.997616 4.678215 3.637118 2.534935 6.706560 43 H 6.618899 5.166576 4.631989 5.205080 5.932188 44 H 11.469640 6.865429 4.778213 5.186696 7.124784 45 H 4.587548 6.825174 5.998638 7.006962 6.636875 46 H 4.600856 5.592781 4.460305 5.934053 3.824994 47 H 2.674350 8.950696 7.786549 9.074290 8.137298 48 H 2.673099 8.068215 6.694835 8.295530 6.076296 36 37 38 39 40 36 H 0.000000 37 H 1.774004 0.000000 38 H 3.963171 4.801222 0.000000 39 H 3.095316 4.633363 2.390636 0.000000 40 H 4.977895 6.201788 5.989252 4.955747 0.000000 41 H 4.461585 6.231348 4.725865 2.502000 4.297588 42 H 6.204898 6.991039 4.581467 5.343714 4.210185 43 H 6.842943 5.655464 6.600780 8.272970 9.363405 44 H 7.148178 8.296935 3.767908 4.597860 6.605729 45 H 7.949112 6.658959 7.483408 9.250371 11.195651 46 H 5.535516 4.950042 4.341306 5.924624 9.467833 47 H 9.687854 8.459607 8.859537 10.692870 13.300529 48 H 7.842228 7.203153 6.445698 8.005079 11.902123 41 42 43 44 45 41 H 0.000000 42 H 6.124667 0.000000 43 H 10.431609 7.512225 0.000000 44 H 5.502106 4.169032 9.340932 0.000000 45 H 11.601793 9.312214 2.268473 10.395593 0.000000 46 H 8.402271 8.016282 4.773150 7.647817 4.295299 47 H 13.149400 11.271586 4.703398 11.668718 2.461446 48 H 10.448867 10.249702 6.321568 9.322997 4.959444 46 47 48 46 H 0.000000 47 H 4.958901 0.000000 48 H 2.484757 4.301773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895235 0.0617535 0.0598163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7570036103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000059 0.000096 -0.000110 Rot= 1.000000 -0.000016 0.000022 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233883 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027807 0.000003542 0.000019647 2 9 -0.000000766 0.000000862 -0.000025569 3 9 -0.000019998 -0.000007832 -0.000007858 4 8 0.000071056 -0.000026332 0.000003557 5 7 -0.000005910 0.000019111 -0.000071076 6 7 0.000009220 0.000027002 -0.000068632 7 7 0.000060505 -0.000018812 0.000019345 8 7 -0.000125088 0.000063757 0.000028173 9 7 -0.000021803 0.000051130 -0.000154861 10 6 -0.000031993 0.000009957 0.000005595 11 6 -0.000011570 -0.000022760 -0.000004920 12 6 0.000011133 -0.000016803 0.000021187 13 6 0.000014184 -0.000012024 0.000015414 14 6 -0.000005925 0.000018839 0.000006690 15 6 -0.000017629 -0.000013274 0.000024019 16 6 -0.000014514 -0.000007684 0.000011649 17 6 -0.000005949 -0.000008551 -0.000020648 18 6 0.000009181 -0.000018782 0.000005617 19 6 0.000013399 -0.000006403 0.000024753 20 6 0.000001595 0.000013716 -0.000008417 21 6 0.000029217 0.000037612 -0.000020272 22 6 -0.000020337 -0.000008026 -0.000012940 23 6 0.000022019 0.000015136 0.000006329 24 6 -0.000026564 0.000015089 -0.000003170 25 6 0.000019263 -0.000080163 0.000076468 26 6 0.000009040 -0.000014676 0.000031188 27 6 -0.000001404 -0.000000148 -0.000024383 28 6 0.000077817 0.000000767 0.000024246 29 6 -0.000030056 0.000005477 -0.000022727 30 6 -0.000088965 0.000043828 -0.000162313 31 6 0.000074198 -0.000093958 0.000317659 32 1 0.000004740 0.000017176 -0.000021611 33 1 -0.000005780 -0.000004312 0.000009422 34 1 0.000004880 0.000010002 -0.000000391 35 1 0.000001637 -0.000004152 -0.000017154 36 1 0.000006836 0.000006482 0.000002307 37 1 -0.000002239 0.000007078 0.000000352 38 1 -0.000028843 -0.000004349 0.000004749 39 1 -0.000017483 0.000000373 -0.000004439 40 1 -0.000005027 -0.000002772 0.000003009 41 1 0.000001714 0.000003069 -0.000006693 42 1 0.000011685 0.000005927 -0.000005023 43 1 -0.000004670 -0.000007888 0.000008614 44 1 0.000002363 -0.000009833 0.000012084 45 1 0.000011293 0.000009589 -0.000020266 46 1 0.000014743 0.000006819 -0.000002269 47 1 -0.000005841 -0.000004070 0.000003262 48 1 -0.000011170 0.000001266 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317659 RMS 0.000042644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334255 RMS 0.000027723 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= 1.95D-07 DEPred=-7.49D-07 R=-2.60D-01 Trust test=-2.60D-01 RLast= 8.61D-03 DXMaxT set to 1.63D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00297 0.00382 0.00474 0.00690 0.00914 Eigenvalues --- 0.00961 0.01081 0.01272 0.01423 0.01498 Eigenvalues --- 0.01580 0.01704 0.01751 0.01787 0.02004 Eigenvalues --- 0.02087 0.02101 0.02148 0.02150 0.02155 Eigenvalues --- 0.02183 0.02185 0.02194 0.02206 0.02209 Eigenvalues --- 0.02215 0.02235 0.02238 0.02270 0.02273 Eigenvalues --- 0.02284 0.02390 0.02431 0.02495 0.02530 Eigenvalues --- 0.02625 0.02682 0.03895 0.04880 0.05001 Eigenvalues --- 0.05452 0.05521 0.05640 0.05716 0.05973 Eigenvalues --- 0.06683 0.07352 0.08030 0.09144 0.12300 Eigenvalues --- 0.13767 0.15820 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16024 0.16059 0.16159 0.16849 Eigenvalues --- 0.17118 0.18774 0.19846 0.21434 0.22141 Eigenvalues --- 0.22468 0.22631 0.23260 0.23531 0.23761 Eigenvalues --- 0.24070 0.24236 0.24592 0.24896 0.24986 Eigenvalues --- 0.25000 0.25129 0.25557 0.25843 0.26762 Eigenvalues --- 0.27682 0.28436 0.28753 0.29277 0.29733 Eigenvalues --- 0.30648 0.31795 0.32497 0.33319 0.34351 Eigenvalues --- 0.34459 0.34569 0.34618 0.34831 0.35163 Eigenvalues --- 0.35371 0.35454 0.35481 0.35502 0.35573 Eigenvalues --- 0.35639 0.35715 0.35864 0.36007 0.36064 Eigenvalues --- 0.36260 0.38828 0.39906 0.41902 0.42450 Eigenvalues --- 0.42990 0.43381 0.45111 0.45543 0.46324 Eigenvalues --- 0.46621 0.46795 0.47162 0.47456 0.47634 Eigenvalues --- 0.47887 0.48134 0.48959 0.49457 0.52362 Eigenvalues --- 0.52802 0.53418 0.54918 0.56596 0.60453 Eigenvalues --- 0.62059 0.65488 1.29514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.55914745D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48820 0.57961 0.15405 -0.11932 -0.07083 RFO-DIIS coefs: 0.00002 -0.00397 -0.02775 Iteration 1 RMS(Cart)= 0.00143576 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00001 -0.00019 0.00013 -0.00006 3.29667 R2 3.24155 -0.00003 -0.00007 0.00000 -0.00006 3.24149 R3 2.55391 -0.00002 -0.00009 0.00004 -0.00005 2.55385 R4 2.53291 0.00002 0.00014 -0.00007 0.00007 2.53298 R5 2.65959 0.00001 0.00015 -0.00011 0.00003 2.65962 R6 1.83936 0.00000 0.00001 -0.00000 0.00000 1.83936 R7 2.54946 -0.00008 0.00002 -0.00008 -0.00006 2.54940 R8 2.74170 0.00002 0.00016 -0.00011 0.00005 2.74175 R9 2.53494 0.00004 -0.00012 0.00011 -0.00001 2.53492 R10 2.44963 0.00005 0.00008 -0.00000 0.00007 2.44970 R11 2.60898 0.00002 -0.00005 0.00007 0.00002 2.60900 R12 2.49821 0.00002 0.00001 0.00000 0.00001 2.49822 R13 2.49974 0.00000 0.00012 -0.00008 0.00004 2.49978 R14 2.56152 0.00002 -0.00004 0.00006 0.00002 2.56154 R15 2.18834 0.00006 -0.00001 0.00003 0.00002 2.18836 R16 2.93966 -0.00003 -0.00016 0.00007 -0.00009 2.93957 R17 2.92470 0.00004 -0.00002 0.00006 0.00004 2.92474 R18 2.89474 0.00002 -0.00027 0.00032 0.00005 2.89479 R19 2.89277 -0.00002 -0.00010 0.00007 -0.00002 2.89275 R20 2.84881 -0.00000 0.00002 -0.00002 0.00000 2.84881 R21 2.06932 -0.00002 0.00007 -0.00011 -0.00004 2.06927 R22 2.06497 -0.00001 -0.00002 0.00002 -0.00001 2.06496 R23 2.05960 -0.00001 0.00006 -0.00008 -0.00002 2.05958 R24 2.63358 0.00000 -0.00009 0.00014 0.00005 2.63363 R25 2.63703 0.00003 -0.00010 0.00012 0.00002 2.63705 R26 2.06069 0.00001 -0.00002 0.00003 0.00001 2.06071 R27 2.06427 -0.00001 0.00005 -0.00006 -0.00001 2.06426 R28 2.06362 -0.00001 0.00002 -0.00003 -0.00001 2.06362 R29 2.61520 -0.00001 0.00005 -0.00006 -0.00000 2.61520 R30 2.63073 -0.00001 0.00005 -0.00004 0.00001 2.63074 R31 2.04779 -0.00001 0.00001 -0.00002 -0.00001 2.04778 R32 2.58583 0.00001 0.00004 -0.00002 0.00002 2.58585 R33 2.78742 0.00000 -0.00006 0.00007 0.00001 2.78743 R34 2.62042 0.00002 -0.00006 0.00006 0.00000 2.62042 R35 2.04596 0.00001 -0.00002 0.00003 0.00001 2.04596 R36 2.61799 0.00001 -0.00003 0.00002 -0.00001 2.61798 R37 2.04694 0.00001 -0.00003 0.00004 0.00000 2.04695 R38 2.04318 -0.00001 0.00000 -0.00002 -0.00002 2.04316 R39 2.04075 0.00000 -0.00002 0.00003 0.00001 2.04075 R40 2.64811 0.00004 -0.00001 0.00006 0.00005 2.64816 R41 2.64718 0.00003 -0.00015 0.00018 0.00003 2.64721 R42 2.04188 -0.00001 0.00001 -0.00002 -0.00001 2.04187 R43 2.61871 0.00000 0.00005 -0.00005 0.00000 2.61871 R44 2.04949 -0.00002 -0.00000 -0.00002 -0.00003 2.04946 R45 2.62066 -0.00001 0.00008 -0.00009 -0.00001 2.62066 R46 2.04764 -0.00001 0.00004 -0.00006 -0.00002 2.04762 R47 2.64600 0.00001 -0.00010 0.00012 0.00002 2.64602 R48 2.04867 -0.00000 -0.00002 0.00001 -0.00000 2.04866 R49 2.64404 0.00003 -0.00003 0.00006 0.00003 2.64406 R50 2.04886 -0.00000 -0.00003 0.00003 -0.00000 2.04885 R51 2.71741 -0.00003 0.00007 -0.00010 -0.00004 2.71737 A1 1.56115 -0.00000 0.00004 -0.00003 0.00001 1.56116 A2 1.87606 -0.00004 0.00008 -0.00023 -0.00016 1.87590 A3 2.09774 -0.00001 0.00012 -0.00011 0.00001 2.09775 A4 1.91332 0.00001 -0.00007 0.00012 0.00005 1.91337 A5 2.26354 0.00000 -0.00005 0.00001 -0.00004 2.26350 A6 1.95022 -0.00004 -0.00006 -0.00001 -0.00007 1.95015 A7 1.79336 -0.00004 0.00011 -0.00023 -0.00012 1.79324 A8 1.79235 -0.00011 0.00001 -0.00020 -0.00018 1.79216 A9 1.87194 -0.00002 0.00019 -0.00040 -0.00021 1.87173 A10 1.90143 0.00000 0.00026 -0.00033 -0.00007 1.90136 A11 1.92919 0.00002 0.00007 -0.00002 0.00006 1.92925 A12 1.92118 0.00001 0.00008 -0.00004 0.00004 1.92122 A13 1.91107 -0.00001 -0.00026 0.00033 0.00006 1.91113 A14 1.92824 0.00001 -0.00033 0.00043 0.00010 1.92834 A15 1.94098 -0.00000 -0.00005 0.00003 -0.00002 1.94096 A16 1.94885 -0.00000 0.00023 -0.00027 -0.00003 1.94881 A17 1.85785 -0.00000 -0.00001 0.00003 0.00003 1.85788 A18 1.92106 0.00000 0.00009 -0.00010 -0.00001 1.92105 A19 1.91106 0.00000 -0.00025 0.00022 -0.00003 1.91103 A20 1.88182 0.00001 -0.00004 0.00010 0.00007 1.88188 A21 1.92745 0.00002 0.00012 -0.00012 -0.00000 1.92745 A22 1.89920 -0.00001 0.00004 -0.00006 -0.00003 1.89918 A23 1.87780 -0.00001 -0.00013 0.00010 -0.00003 1.87776 A24 1.89415 -0.00001 0.00008 -0.00004 0.00004 1.89418 A25 1.95321 0.00000 -0.00012 0.00017 0.00005 1.95326 A26 1.91142 -0.00000 0.00002 -0.00005 -0.00003 1.91139 A27 2.13231 -0.00002 -0.00033 0.00031 -0.00001 2.13229 A28 2.11541 0.00003 0.00022 -0.00019 0.00003 2.11544 A29 2.03547 -0.00001 0.00011 -0.00012 -0.00002 2.03545 A30 1.91767 0.00002 0.00007 0.00006 0.00012 1.91780 A31 1.92914 -0.00001 -0.00006 0.00003 -0.00003 1.92911 A32 1.91872 -0.00001 0.00002 -0.00006 -0.00004 1.91868 A33 1.90308 -0.00001 -0.00004 0.00000 -0.00003 1.90304 A34 1.89920 -0.00000 0.00001 -0.00002 -0.00001 1.89919 A35 1.89558 0.00001 0.00001 -0.00002 -0.00001 1.89557 A36 1.98874 0.00001 0.00003 0.00000 0.00004 1.98878 A37 2.11378 0.00000 -0.00011 0.00010 -0.00000 2.11378 A38 2.18066 -0.00002 0.00007 -0.00010 -0.00003 2.18062 A39 2.07460 -0.00001 -0.00016 0.00017 0.00001 2.07461 A40 2.04869 0.00000 0.00021 -0.00022 -0.00002 2.04867 A41 2.15986 0.00001 -0.00004 0.00005 0.00001 2.15987 A42 2.12738 0.00000 -0.00006 0.00007 0.00002 2.12739 A43 2.06327 0.00002 0.00015 -0.00006 0.00009 2.06336 A44 2.09250 -0.00002 -0.00010 -0.00001 -0.00010 2.09240 A45 2.00346 0.00001 0.00003 -0.00001 0.00002 2.00348 A46 2.07635 0.00002 -0.00006 0.00011 0.00006 2.07640 A47 2.20335 -0.00002 0.00003 -0.00010 -0.00008 2.20327 A48 2.04219 -0.00001 -0.00004 0.00002 -0.00002 2.04216 A49 2.11461 0.00001 -0.00004 0.00004 0.00000 2.11462 A50 2.12638 0.00000 0.00008 -0.00006 0.00002 2.12640 A51 2.06689 -0.00000 -0.00004 0.00001 -0.00003 2.06687 A52 2.12469 -0.00000 -0.00005 0.00003 -0.00003 2.12466 A53 2.09161 0.00001 0.00009 -0.00004 0.00005 2.09166 A54 1.92490 0.00005 0.00004 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-0.00410 D25 3.13214 0.00001 0.00005 0.00004 0.00009 3.13224 D26 0.01623 -0.00001 -0.00026 0.00013 -0.00013 0.01610 D27 -3.13299 -0.00000 0.00015 -0.00024 -0.00009 -3.13308 D28 -0.00737 0.00000 0.00005 -0.00004 0.00001 -0.00735 D29 3.13958 0.00000 0.00018 -0.00016 0.00002 3.13961 D30 -0.92751 -0.00001 -0.00111 -0.00011 -0.00122 -0.92874 D31 1.22585 -0.00001 -0.00086 -0.00041 -0.00127 1.22458 D32 -3.00790 -0.00000 -0.00078 -0.00041 -0.00119 -3.00909 D33 -2.99377 -0.00000 -0.00158 0.00054 -0.00104 -2.99481 D34 -0.84041 -0.00001 -0.00133 0.00024 -0.00109 -0.84150 D35 1.20903 0.00000 -0.00125 0.00024 -0.00101 1.20801 D36 1.16642 -0.00001 -0.00106 -0.00018 -0.00124 1.16518 D37 -2.96340 -0.00001 -0.00081 -0.00048 -0.00129 -2.96469 D38 -0.91396 -0.00000 -0.00073 -0.00048 -0.00121 -0.91517 D39 1.29022 0.00001 -0.00010 0.00016 0.00005 1.29027 D40 -0.79022 0.00001 -0.00027 0.00033 0.00006 -0.79016 D41 -2.90150 0.00002 -0.00027 0.00031 0.00005 -2.90146 D42 -2.94494 -0.00001 0.00033 -0.00054 -0.00021 -2.94515 D43 1.25781 -0.00001 0.00016 -0.00037 -0.00020 1.25760 D44 -0.85347 -0.00001 0.00017 -0.00039 -0.00022 -0.85370 D45 -0.83220 -0.00001 -0.00016 0.00012 -0.00004 -0.83224 D46 -2.91264 -0.00001 -0.00032 0.00029 -0.00003 -2.91267 D47 1.25926 -0.00001 -0.00032 0.00027 -0.00005 1.25922 D48 -3.04284 -0.00002 0.00020 0.00000 0.00021 -3.04263 D49 0.09975 -0.00001 0.00039 -0.00021 0.00018 0.09993 D50 1.18182 0.00001 0.00008 0.00030 0.00038 1.18221 D51 -1.95878 0.00001 0.00026 0.00010 0.00036 -1.95842 D52 -0.93691 0.00000 0.00036 -0.00013 0.00023 -0.93669 D53 2.20567 0.00001 0.00054 -0.00034 0.00020 2.20587 D54 1.10665 -0.00000 0.00006 -0.00018 -0.00012 1.10653 D55 -0.99443 -0.00000 0.00011 -0.00025 -0.00014 -0.99456 D56 -3.08685 0.00000 0.00013 -0.00021 -0.00008 -3.08693 D57 -1.06252 0.00001 -0.00027 0.00021 -0.00006 -1.06258 D58 3.11959 0.00000 -0.00022 0.00015 -0.00008 3.11952 D59 1.02717 0.00001 -0.00020 0.00019 -0.00002 1.02715 D60 -3.12824 -0.00001 -0.00013 0.00001 -0.00012 -3.12836 D61 1.05388 -0.00001 -0.00008 -0.00005 -0.00014 1.05374 D62 -1.03855 -0.00000 -0.00006 -0.00001 -0.00008 -1.03863 D63 1.86242 0.00000 -0.00004 0.00007 0.00003 1.86245 D64 -1.28238 0.00000 -0.00004 0.00017 0.00013 -1.28225 D65 -2.25615 -0.00000 0.00013 -0.00016 -0.00002 -2.25618 D66 0.88224 -0.00000 0.00013 -0.00006 0.00007 0.88231 D67 -0.17252 0.00000 -0.00013 0.00011 -0.00002 -0.17254 D68 2.96586 0.00000 -0.00014 0.00022 0.00008 2.96594 D69 0.00757 -0.00000 -0.00011 0.00013 0.00002 0.00759 D70 3.14029 0.00000 0.00004 -0.00008 -0.00004 3.14025 D71 -3.13497 -0.00000 -0.00028 0.00033 0.00004 -3.13493 D72 -0.00226 -0.00000 -0.00013 0.00012 -0.00001 -0.00227 D73 3.14054 0.00000 0.00001 0.00006 0.00007 3.14061 D74 0.00776 -0.00000 0.00006 0.00000 0.00006 0.00782 D75 -0.00011 0.00000 0.00018 -0.00014 0.00004 -0.00007 D76 -3.13289 0.00000 0.00023 -0.00019 0.00003 -3.13285 D77 3.13586 -0.00000 0.00016 -0.00023 -0.00007 3.13579 D78 -0.00408 -0.00000 0.00010 -0.00017 -0.00007 -0.00414 D79 0.00302 -0.00000 0.00001 -0.00002 -0.00001 0.00300 D80 -3.13692 -0.00000 -0.00004 0.00004 -0.00001 -3.13693 D81 0.00153 -0.00000 -0.00011 0.00007 -0.00004 0.00149 D82 -3.13971 0.00000 -0.00005 0.00007 0.00002 -3.13969 D83 3.13416 -0.00000 -0.00016 0.00013 -0.00003 3.13413 D84 -0.00708 0.00000 -0.00010 0.00013 0.00003 -0.00705 D85 0.00519 0.00000 -0.00033 0.00037 0.00004 0.00523 D86 -3.12634 0.00000 -0.00003 0.00006 0.00004 -3.12630 D87 3.13883 -0.00000 -0.00014 0.00012 -0.00002 3.13880 D88 0.00730 -0.00000 0.00016 -0.00019 -0.00003 0.00727 D89 -2.95378 -0.00000 0.00024 -0.00047 -0.00023 -2.95401 D90 0.18802 -0.00001 0.00015 -0.00044 -0.00029 0.18773 D91 0.19607 -0.00000 0.00004 -0.00021 -0.00017 0.19590 D92 -2.94532 -0.00001 -0.00004 -0.00018 -0.00022 -2.94554 D93 3.14114 -0.00000 -0.00001 -0.00004 -0.00004 3.14109 D94 -0.00145 0.00000 0.00007 -0.00005 0.00002 -0.00144 D95 -0.00212 -0.00000 0.00004 -0.00010 -0.00005 -0.00217 D96 3.13847 0.00000 0.00012 -0.00011 0.00001 3.13848 D97 3.13987 0.00001 0.00006 0.00001 0.00007 3.13994 D98 -0.00072 0.00000 -0.00002 0.00003 0.00001 -0.00071 D99 -0.00207 0.00000 0.00000 0.00001 0.00001 -0.00206 D100 3.14053 -0.00000 -0.00008 0.00003 -0.00005 3.14048 D101 -3.13324 -0.00000 -0.00005 -0.00001 -0.00006 -3.13330 D102 0.02158 -0.00000 -0.00003 -0.00007 -0.00010 0.02148 D103 0.00815 0.00000 0.00003 -0.00003 -0.00000 0.00814 D104 -3.12022 -0.00000 0.00006 -0.00010 -0.00004 -3.12027 D105 3.13498 0.00000 0.00005 0.00001 0.00006 3.13504 D106 -0.00377 0.00000 0.00005 0.00002 0.00007 -0.00370 D107 -0.00641 -0.00000 -0.00003 0.00004 0.00000 -0.00640 D108 3.13802 0.00000 -0.00003 0.00005 0.00002 3.13804 D109 -0.00449 -0.00000 -0.00003 0.00002 -0.00000 -0.00449 D110 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D111 3.12405 0.00000 -0.00005 0.00009 0.00004 3.12409 D112 -0.01089 0.00000 -0.00002 0.00005 0.00003 -0.01086 D113 0.00105 0.00000 0.00002 -0.00002 -0.00000 0.00105 D114 -3.13879 -0.00000 -0.00001 0.00001 -0.00000 -3.13879 D115 3.13977 -0.00000 0.00003 -0.00004 -0.00001 3.13976 D116 -0.00007 -0.00000 -0.00001 -0.00000 -0.00001 -0.00009 D117 -0.00098 -0.00000 0.00002 -0.00001 0.00001 -0.00097 D118 -3.13939 -0.00000 0.00005 -0.00005 0.00001 -3.13938 D119 3.13400 0.00000 -0.00001 0.00003 0.00001 3.13401 D120 -0.00441 -0.00000 0.00002 -0.00001 0.00001 -0.00440 D121 0.00269 0.00000 -0.00002 0.00001 -0.00000 0.00268 D122 3.14110 -0.00000 -0.00005 0.00005 -0.00001 3.14109 D123 -3.14064 0.00000 0.00002 -0.00002 -0.00000 -3.14064 D124 -0.00223 0.00000 -0.00002 0.00001 -0.00001 -0.00224 Item Value Threshold Converged? Maximum Force 0.000334 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.009523 0.000006 NO RMS Displacement 0.001436 0.000004 NO Predicted change in Energy=-7.728325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758028 -1.551244 2.613431 2 9 0 -3.555666 -0.923822 1.741015 3 9 0 -6.939137 -0.985837 -1.490419 4 8 0 -0.783467 0.305526 -1.222023 5 7 0 -2.203034 2.004656 0.783392 6 7 0 1.569059 -1.037176 0.239042 7 7 0 -1.993163 2.742235 -0.326548 8 7 0 -3.828965 3.466177 0.762028 9 7 0 8.696060 0.782575 -1.730976 10 6 0 -1.506582 -0.180166 -0.116575 11 6 0 -0.867654 -1.538428 0.291646 12 6 0 -1.387413 0.833948 1.046512 13 6 0 -2.976308 -0.397988 -0.489467 14 6 0 -0.783843 -2.492196 -0.902749 15 6 0 0.498717 -1.350040 0.900063 16 6 0 -3.934750 -0.764218 0.453686 17 6 0 -3.420391 -0.238128 -1.802692 18 6 0 2.669031 -0.932848 1.066869 19 6 0 -5.270283 -0.967866 0.153571 20 6 0 -4.752259 -0.433526 -2.157612 21 6 0 -3.306349 2.438682 1.410876 22 6 0 2.416366 -1.174035 2.389909 23 6 0 -5.652087 -0.795126 -1.168260 24 6 0 3.973680 -0.574026 0.479593 25 6 0 -2.992039 3.607639 -0.294829 26 6 0 5.158373 -0.669689 1.221967 27 6 0 4.033351 -0.127969 -0.846993 28 6 0 6.375485 -0.319619 0.659455 29 6 0 5.246040 0.223105 -1.420863 30 6 0 6.420480 0.128971 -0.666192 31 6 0 7.681021 0.490978 -1.255896 32 1 0 -1.519502 -1.969653 1.058582 33 1 0 -0.342998 1.143892 1.131338 34 1 0 -1.718747 0.407769 1.993317 35 1 0 -0.125182 -2.074862 -1.665078 36 1 0 -1.773918 -2.651691 -1.335837 37 1 0 -0.384439 -3.456541 -0.581782 38 1 0 -1.025435 1.240693 -1.341682 39 1 0 -2.695082 0.038357 -2.558840 40 1 0 -5.980571 -1.247842 0.921226 41 1 0 -5.093882 -0.310428 -3.178130 42 1 0 -3.675139 1.985898 2.320801 43 1 0 3.095806 -1.143391 3.228748 44 1 0 -3.113095 4.364200 -1.056707 45 1 0 5.136100 -1.031558 2.244101 46 1 0 3.116063 -0.058217 -1.419540 47 1 0 7.290128 -0.396866 1.236296 48 1 0 5.289191 0.570513 -2.446997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445529 0.000000 3 F 8.741146 4.679091 0.000000 4 O 4.531502 4.239809 6.295390 0.000000 5 N 4.976079 3.364913 6.045158 2.987290 0.000000 6 N 2.561203 5.341496 8.682343 3.077652 4.876242 7 N 5.886127 4.489566 6.302045 2.864051 1.349086 8 N 7.045759 4.506129 5.879381 4.816765 2.186356 9 N 9.345209 12.848008 15.736726 9.505159 11.251923 10 C 3.802795 2.863986 5.661202 1.407412 2.463419 11 C 2.834377 3.115096 6.351695 2.387142 3.818180 12 C 3.570335 2.876354 6.369402 2.406290 1.450872 13 C 4.990315 2.363727 4.129345 2.416634 2.826803 14 C 3.953008 4.139117 6.364128 2.815881 5.007878 15 C 1.744522 4.162558 7.821044 2.981299 4.308950 16 C 5.225522 1.351441 3.585388 3.725982 3.282409 17 C 6.219775 3.611972 3.610840 2.754288 3.633162 18 C 2.534994 6.261103 9.942808 4.323464 5.696166 19 C 6.536955 2.337055 2.342670 4.862643 4.317473 20 C 7.373968 4.107495 2.352155 4.144011 4.592688 21 C 5.821067 3.387859 5.774253 4.224623 1.341424 22 C 1.715323 6.012391 10.130045 5.047186 5.832995 23 C 7.480808 3.588234 1.340393 4.991772 4.852184 24 C 3.981034 7.642290 11.096852 5.128310 6.700275 25 C 7.009640 4.999647 6.173252 4.079390 2.086778 26 C 4.698547 8.733183 12.401885 6.498431 7.844411 27 C 4.972724 8.057565 11.024765 4.850805 6.789606 28 C 6.073775 10.008127 13.503518 7.428416 8.888679 29 C 6.290158 9.422471 12.245200 6.033348 7.970029 30 C 6.755917 10.316323 13.431363 7.227515 8.943404 31 C 8.189639 11.715215 14.696428 8.466587 10.205119 32 H 2.789223 2.388607 6.069411 3.304444 4.042039 33 H 3.266898 3.868900 7.410695 2.536765 2.078873 34 H 3.218181 2.282776 6.428922 3.350166 2.061189 35 H 4.399985 4.969364 6.902642 2.509161 5.191815 36 H 4.818553 3.953122 5.429407 3.120751 5.133891 37 H 3.891628 4.676188 7.063574 3.836963 5.915713 38 H 5.159319 4.537645 6.320714 0.973346 2.546825 39 H 6.418971 4.489448 4.494719 2.347920 3.908830 40 H 6.954447 2.580156 2.608357 5.832354 4.986735 41 H 8.326263 5.190410 2.590272 4.773409 5.423124 42 H 5.678907 2.969327 5.831835 4.872065 2.128631 43 H 2.451564 6.819358 11.090332 6.079267 6.630813 44 H 7.965425 5.998858 6.591631 4.682663 3.127559 45 H 4.424251 8.706981 12.639624 6.988783 8.075590 46 H 4.904519 7.433058 10.098146 3.921436 6.115648 47 H 6.774763 10.870312 14.500133 8.468745 9.802681 48 H 7.116264 9.899696 12.364031 6.200641 8.284057 6 7 8 9 10 6 N 0.000000 7 N 5.224295 0.000000 8 N 7.049281 2.253721 0.000000 9 N 7.614894 10.957745 13.049638 0.000000 10 C 3.212553 2.970064 4.411488 10.374346 0.000000 11 C 2.488290 4.469117 5.834098 10.047023 1.555554 12 C 3.590799 2.427713 3.601492 10.459135 1.547708 13 C 4.647542 3.294558 4.150305 11.797426 1.531858 14 C 2.992810 5.403122 6.895394 10.063729 2.546743 15 C 1.296327 4.945781 6.476406 8.869433 2.534439 16 C 5.514752 4.083348 4.242936 12.911339 2.561702 17 C 5.449933 3.619190 4.524002 12.159579 2.551277 18 C 1.380623 6.097860 7.852917 6.862631 4.404862 19 C 6.840227 4.973417 4.701952 14.201208 3.854724 20 C 6.787297 4.588122 4.958271 13.509929 3.842452 21 C 6.101179 2.198918 1.322829 12.516859 3.525711 22 C 2.315791 6.493093 7.948945 7.761737 4.760227 23 C 7.360981 5.158404 5.020806 14.445592 4.320814 24 C 2.460605 6.873912 8.791148 5.387751 5.526645 25 C 6.531687 1.321999 1.355508 12.110126 4.072569 26 C 3.739567 8.073636 9.903998 4.831581 6.815640 27 C 2.842335 6.695358 8.793342 4.832325 5.588121 28 C 4.877845 8.965569 10.884557 3.509140 7.921405 29 C 4.226557 7.742713 9.881207 3.508820 6.889245 30 C 5.071058 8.816683 10.873264 2.596002 7.952104 31 C 6.475042 9.976055 12.058341 1.158031 9.282269 32 H 3.328718 4.934048 5.913528 10.941394 2.140893 33 H 3.034668 2.720877 4.204921 9.488307 2.159709 34 H 3.996875 3.302545 3.914454 11.067025 2.200529 35 H 2.751894 5.337175 7.093093 9.272735 2.809982 36 H 4.032666 5.491919 6.786204 11.025913 2.768845 37 H 3.216089 6.409209 7.848223 10.086932 3.494317 38 H 3.797206 2.054659 4.151886 9.740066 1.936809 39 H 5.212275 3.575859 4.905487 11.445406 2.724874 40 H 7.583315 5.777289 5.184277 15.051919 4.715246 41 H 7.523298 5.202378 5.602465 13.908681 4.717925 42 H 6.401118 3.226382 2.155147 13.073310 3.916028 43 H 3.358658 7.323649 8.676709 7.724704 5.770699 44 H 7.264736 2.101940 2.150979 12.358755 4.910804 45 H 4.091953 8.466177 10.138962 5.636101 7.100907 46 H 2.470319 5.928015 8.087893 5.651574 4.804314 47 H 5.842529 9.923504 11.780588 3.488901 8.902771 48 H 4.861980 7.889573 10.090762 3.487752 7.223359 11 12 13 14 15 11 C 0.000000 12 C 2.543254 0.000000 13 C 2.521342 2.530116 0.000000 14 C 1.530776 3.902197 3.059970 0.000000 15 C 1.507525 2.889417 3.861735 2.489901 0.000000 16 C 3.167450 3.065045 1.393655 3.841099 4.494226 17 C 3.548732 3.660644 1.395466 3.583588 4.888828 18 C 3.670945 4.424558 5.880315 4.270046 2.216334 19 C 4.441593 4.372706 2.449608 4.854641 5.829637 20 C 4.723327 4.816128 2.436795 4.643396 6.145088 21 C 4.797637 2.527895 3.430295 6.002454 5.393874 22 C 3.914113 4.506156 6.162304 4.777079 2.434748 23 C 5.057136 5.074106 2.788956 5.162397 6.512932 24 C 4.940031 5.571813 7.019430 5.312651 3.585298 25 C 5.598121 3.473814 4.010383 6.515648 6.179945 26 C 6.158994 6.718557 8.317203 6.568552 4.720052 27 C 5.225490 5.821970 7.023963 5.366380 4.127869 28 C 7.354172 7.857679 9.422431 7.643072 5.971270 29 C 6.588849 7.103785 8.298209 6.633309 5.513489 30 C 7.537544 8.024558 9.413211 7.669989 6.301421 31 C 8.921502 9.362435 10.721769 8.982090 7.721593 32 H 1.095013 2.806737 2.643648 2.158950 2.117134 33 H 2.859229 1.092732 3.455245 4.189628 2.642285 34 H 2.721714 1.089885 2.897399 4.203694 3.033520 35 H 2.160507 4.172184 3.510397 1.090480 2.737620 36 H 2.170108 4.239653 2.690960 1.092361 3.443605 37 H 2.162297 4.697402 4.010119 1.092019 2.722714 38 H 3.227409 2.449478 2.686531 3.766363 3.749714 39 H 3.735105 3.916826 2.133492 3.577592 4.908360 40 H 5.159722 5.044467 3.426062 5.646351 6.480128 41 H 5.604314 5.735427 3.423551 5.339842 6.999258 42 H 4.941692 2.860855 3.750851 6.229301 5.528838 43 H 4.948903 5.363886 7.159003 5.825823 3.494331 44 H 6.457637 4.456927 4.797802 7.242878 7.037519 45 H 6.333566 6.889888 8.583995 6.861622 4.838718 46 H 4.581395 5.211398 6.172315 4.626077 3.728252 47 H 8.291257 8.766449 10.410474 8.611326 6.866212 48 H 7.060774 7.539963 8.549175 6.974713 6.151420 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634331 6.767428 0.000000 19 C 1.383904 2.789549 7.991748 0.000000 20 C 2.756185 1.392128 8.106919 2.428051 0.000000 21 C 3.401421 4.183938 6.869550 4.128247 4.803575 22 C 6.652337 7.247176 1.368373 8.008014 8.521589 23 C 2.362396 2.386047 8.617179 1.386669 1.385375 24 C 7.910759 7.745575 1.475045 9.258091 9.116830 25 C 4.534546 4.152957 7.383627 5.130955 4.785326 26 C 9.126011 9.106591 2.508014 10.487480 10.473678 27 C 8.098594 7.515568 2.484365 9.394901 8.888084 28 C 10.321868 10.100891 3.778868 11.674762 11.479352 29 C 9.422083 8.687091 3.763777 10.700014 10.046887 30 C 10.453837 9.913078 4.266654 11.770684 11.285868 31 C 11.807807 11.138757 5.704609 13.109198 12.500169 32 H 2.766297 3.846876 4.314955 3.986349 4.811892 33 H 4.123200 4.470890 3.659143 5.449191 5.722501 34 H 2.941885 4.209806 4.680615 4.229710 5.209624 35 H 4.551896 3.775040 4.071284 5.568212 4.934208 36 H 3.381441 2.958736 5.335467 4.156702 3.803430 37 H 4.574441 4.589751 4.290775 5.532244 5.540732 38 H 3.963222 2.852236 4.916755 5.013207 4.166289 39 H 3.355029 1.083640 6.546962 3.873153 2.148403 40 H 2.153571 3.872180 8.656561 1.082677 3.413371 41 H 3.839219 2.167402 8.869625 3.400526 1.083198 42 H 3.334165 4.691949 7.095063 3.995759 5.202882 43 H 7.567923 8.282253 2.213636 8.915098 9.545098 44 H 5.408981 4.672510 8.124117 5.877853 5.188162 45 H 9.249723 9.498400 2.735334 10.614480 10.840312 46 H 7.329487 6.550145 2.673396 8.580964 7.911769 47 H 11.258122 11.134445 4.655161 12.619915 12.511556 48 H 9.760971 8.770737 4.633852 10.983262 10.095670 21 22 23 24 25 21 C 0.000000 22 C 6.838107 0.000000 23 C 4.755202 8.826329 0.000000 24 C 7.933632 2.536640 9.768301 0.000000 25 C 2.091573 7.702146 5.217574 8.161328 0.000000 26 C 9.019378 3.022756 11.072261 1.401345 9.328741 27 C 8.096720 3.766487 9.713704 1.400842 7.975949 28 C 10.095087 4.404443 12.174940 2.421930 10.202182 29 C 9.277440 4.947831 10.948506 2.421993 8.977136 30 C 10.210787 5.202932 12.118288 2.791749 10.041640 31 C 11.472904 6.616702 13.395279 4.229720 11.160261 32 H 4.769733 4.230425 4.839071 5.697196 5.925054 33 H 3.245932 3.817182 6.101997 4.691452 3.888626 34 H 2.642788 4.445059 5.187841 5.971516 4.134737 35 H 6.320870 4.869689 5.694843 4.863414 6.510550 36 H 5.983701 5.798546 4.302919 6.375528 6.461171 37 H 6.874729 4.678171 5.930869 5.331848 7.535552 38 H 3.770188 5.621537 5.057721 5.621512 3.250517 39 H 4.679086 7.217126 3.372282 7.353874 4.237181 40 H 4.580577 8.524731 2.163054 9.986800 5.829735 41 H 5.640200 9.388967 2.141519 9.781058 5.299285 42 H 1.081195 6.862681 4.880161 8.273312 3.152489 43 H 7.558009 1.079921 9.796970 2.941546 8.488211 44 H 3.135910 8.551383 5.751311 8.773179 1.080508 45 H 9.165794 2.727364 11.317469 2.161954 9.697162 46 H 7.449372 4.030697 8.802650 2.146688 7.211961 47 H 10.970695 5.068369 13.169717 3.406291 11.140169 48 H 9.605027 5.890010 11.100077 3.406680 9.079357 26 27 28 29 30 26 C 0.000000 27 C 2.416553 0.000000 28 C 1.385760 2.791363 0.000000 29 C 2.790934 1.386792 2.428563 0.000000 30 C 2.407471 2.407714 1.400214 1.399177 0.000000 31 C 3.721653 3.722336 2.455618 2.455219 1.437972 32 H 6.805190 6.152820 8.075440 7.531825 8.391804 33 H 5.793304 4.968286 6.892210 6.212803 7.071479 34 H 7.003619 6.437469 8.235586 7.758800 8.567247 35 H 6.182677 4.664017 7.123413 5.847249 6.978563 36 H 7.650317 6.350789 8.708187 7.586270 8.679209 37 H 6.460868 5.537743 7.554967 6.778358 7.692200 38 H 6.961418 5.263960 7.823858 6.353988 7.558694 39 H 8.744860 6.944775 9.631239 8.024372 9.310413 40 H 11.157992 10.230316 12.393638 11.562260 12.577821 41 H 11.162377 9.421990 12.094360 10.501745 11.793364 42 H 9.289269 8.597917 10.444641 9.833358 10.690735 43 H 2.916461 4.303689 4.246900 5.301858 5.276639 44 H 9.947340 8.443653 10.719913 9.335761 10.439287 45 H 1.084529 3.404026 2.134018 3.875335 3.386188 46 H 3.394479 1.083556 3.874840 2.148475 3.394369 47 H 2.149190 3.875435 1.084105 3.409275 2.156909 48 H 3.875114 2.150586 3.409166 1.084207 2.155467 31 32 33 34 35 31 C 0.000000 32 H 9.801078 0.000000 33 H 8.397027 3.329207 0.000000 34 H 9.945850 2.562336 1.782574 0.000000 35 H 8.227258 3.061620 4.269398 4.699655 0.000000 36 H 9.963866 2.502628 4.747730 4.521793 1.777487 37 H 9.004941 2.487970 4.909224 4.831605 1.774761 38 H 8.739096 4.038774 2.567278 3.506660 3.450789 39 H 10.467379 4.301143 4.513526 4.670313 3.445125 40 H 13.942827 4.521174 6.127542 4.696123 6.454340 41 H 12.943546 5.786100 6.577040 6.217010 5.485484 42 H 11.999579 4.678286 3.636889 2.534799 6.706653 43 H 6.618715 5.166565 4.632081 5.206948 5.932279 44 H 11.469720 6.865252 4.778217 5.186540 7.124554 45 H 4.587452 6.825139 5.999279 7.008815 6.637112 46 H 4.600786 5.593133 4.462863 5.936339 3.825287 47 H 2.674339 8.950688 7.787783 9.076362 8.137596 48 H 2.673181 8.068446 6.697372 8.297835 6.076582 36 37 38 39 40 36 H 0.000000 37 H 1.773988 0.000000 38 H 3.963700 4.801284 0.000000 39 H 3.095261 4.632725 2.390566 0.000000 40 H 4.976048 6.201135 5.988901 4.955765 0.000000 41 H 4.460686 6.230402 4.725545 2.501882 4.297637 42 H 6.204263 6.990983 4.581489 5.344560 4.210808 43 H 6.842852 5.655343 6.599797 8.272066 9.365692 44 H 7.148010 8.296693 3.767736 4.598267 6.605275 45 H 7.949160 6.659017 7.482345 9.248804 11.197194 46 H 5.535795 4.950146 4.341110 5.922561 9.468006 47 H 9.687984 8.459669 8.858678 10.690973 13.301687 48 H 7.842498 7.203211 6.445569 8.002769 11.902053 41 42 43 44 45 41 H 0.000000 42 H 6.125699 0.000000 43 H 10.431343 7.514155 0.000000 44 H 5.502373 4.168905 9.340725 0.000000 45 H 11.600567 9.313907 2.268223 10.395132 0.000000 46 H 8.399967 8.018041 4.773321 7.647996 4.295370 47 H 13.147561 11.273455 4.703137 11.668448 2.461370 48 H 10.445995 10.251557 6.321588 9.323271 4.959482 46 47 48 46 H 0.000000 47 H 4.958928 0.000000 48 H 2.484643 4.301886 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894145 0.0617521 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7203848239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000029 0.000064 -0.000274 Rot= 1.000000 -0.000008 -0.000006 -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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3461 3303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3688 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233961 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018131 -0.000005408 0.000024303 2 9 0.000011636 -0.000006563 -0.000010497 3 9 0.000004433 -0.000001652 -0.000000002 4 8 0.000021444 -0.000004188 -0.000003952 5 7 0.000013621 -0.000014932 -0.000022834 6 7 0.000001797 -0.000005932 -0.000029812 7 7 0.000003152 -0.000006064 0.000022883 8 7 -0.000045248 0.000023978 0.000014055 9 7 0.000026691 0.000008262 -0.000011623 10 6 -0.000008205 0.000015576 -0.000009254 11 6 -0.000009160 -0.000022421 -0.000006956 12 6 0.000001768 -0.000012395 0.000019914 13 6 0.000008981 0.000002244 0.000035123 14 6 -0.000005532 0.000004471 0.000000717 15 6 -0.000008107 0.000015604 -0.000003739 16 6 -0.000002994 0.000005915 -0.000009097 17 6 -0.000009384 -0.000006409 -0.000018435 18 6 0.000008083 -0.000004594 0.000007912 19 6 0.000015084 -0.000004111 0.000016718 20 6 0.000013910 0.000010201 -0.000000652 21 6 0.000000463 0.000020745 -0.000006477 22 6 -0.000010913 -0.000005756 -0.000011368 23 6 -0.000014686 0.000003112 -0.000002874 24 6 -0.000012034 0.000007306 0.000001943 25 6 0.000008683 -0.000016603 0.000020781 26 6 -0.000000341 -0.000009280 0.000019636 27 6 0.000004635 -0.000002143 -0.000011401 28 6 0.000024563 0.000000175 0.000006560 29 6 -0.000009706 0.000008150 -0.000020442 30 6 0.000004766 0.000000792 -0.000000247 31 6 -0.000043644 -0.000006401 0.000015277 32 1 -0.000008234 0.000007301 -0.000008008 33 1 -0.000001753 -0.000006429 0.000001892 34 1 0.000002356 0.000002751 0.000002621 35 1 0.000002065 0.000001773 -0.000008591 36 1 0.000007962 0.000000429 0.000001664 37 1 0.000001192 0.000003416 -0.000002389 38 1 -0.000014081 -0.000001351 -0.000005787 39 1 -0.000006156 0.000002863 -0.000000999 40 1 -0.000003276 -0.000001623 -0.000000386 41 1 -0.000001171 0.000002747 -0.000002350 42 1 0.000008860 -0.000001957 -0.000001520 43 1 -0.000002542 -0.000006884 0.000002664 44 1 0.000000617 -0.000002518 0.000008021 45 1 0.000003791 0.000004122 -0.000012762 46 1 0.000004093 0.000003604 0.000000420 47 1 -0.000003064 -0.000002171 -0.000001421 48 1 -0.000002549 0.000002246 0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045248 RMS 0.000011781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037454 RMS 0.000007959 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= -7.73D-07 DEPred=-7.73D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.52D-03 DXMaxT set to 1.63D-01 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00304 0.00438 0.00493 0.00710 0.00871 Eigenvalues --- 0.00973 0.01073 0.01301 0.01380 0.01509 Eigenvalues --- 0.01582 0.01710 0.01743 0.01790 0.02006 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02170 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02287 0.02395 0.02434 0.02496 0.02562 Eigenvalues --- 0.02652 0.02758 0.03968 0.04890 0.05013 Eigenvalues --- 0.05452 0.05640 0.05699 0.05727 0.06032 Eigenvalues --- 0.06757 0.07518 0.08459 0.09179 0.12457 Eigenvalues --- 0.14687 0.15855 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16024 0.16048 0.16124 0.16878 Eigenvalues --- 0.17150 0.18933 0.19733 0.21952 0.22285 Eigenvalues --- 0.22559 0.22672 0.23277 0.23561 0.23857 Eigenvalues --- 0.24160 0.24411 0.24596 0.24897 0.24979 Eigenvalues --- 0.25000 0.25068 0.25529 0.25969 0.26559 Eigenvalues --- 0.27900 0.28239 0.28943 0.29353 0.29699 Eigenvalues --- 0.30825 0.31909 0.32793 0.33883 0.34336 Eigenvalues --- 0.34463 0.34572 0.34594 0.34849 0.35232 Eigenvalues --- 0.35374 0.35472 0.35483 0.35517 0.35561 Eigenvalues --- 0.35616 0.35700 0.35863 0.36005 0.36089 Eigenvalues --- 0.36621 0.39001 0.39718 0.41885 0.42504 Eigenvalues --- 0.42975 0.43597 0.45191 0.45702 0.45953 Eigenvalues --- 0.46611 0.46875 0.47148 0.47518 0.47605 Eigenvalues --- 0.47910 0.48131 0.49232 0.49487 0.52400 Eigenvalues --- 0.52829 0.53421 0.54918 0.56669 0.60358 Eigenvalues --- 0.62064 0.65461 1.29349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.46535356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00771 0.07502 0.12366 -0.10152 -0.02868 RFO-DIIS coefs: -0.02618 -0.01826 -0.01256 -0.01919 Iteration 1 RMS(Cart)= 0.00103387 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29667 0.00002 -0.00016 0.00018 0.00002 3.29669 R2 3.24149 -0.00001 0.00000 -0.00004 -0.00003 3.24146 R3 2.55385 -0.00001 -0.00004 0.00002 -0.00002 2.55383 R4 2.53298 -0.00000 0.00006 -0.00007 -0.00001 2.53297 R5 2.65962 0.00001 0.00009 -0.00005 0.00005 2.65967 R6 1.83936 0.00000 0.00001 0.00000 0.00001 1.83937 R7 2.54940 -0.00003 0.00004 -0.00010 -0.00006 2.54934 R8 2.74175 0.00001 0.00004 -0.00002 0.00003 2.74178 R9 2.53492 0.00002 -0.00007 0.00011 0.00003 2.53496 R10 2.44970 0.00001 0.00005 -0.00001 0.00004 2.44974 R11 2.60900 0.00001 -0.00005 0.00006 0.00001 2.60901 R12 2.49822 0.00001 0.00001 0.00001 0.00002 2.49824 R13 2.49978 0.00001 0.00006 -0.00004 0.00002 2.49980 R14 2.56154 0.00001 -0.00003 0.00003 0.00001 2.56155 R15 2.18836 0.00003 -0.00001 0.00003 0.00002 2.18838 R16 2.93957 -0.00000 -0.00005 0.00005 -0.00001 2.93957 R17 2.92474 0.00002 -0.00001 0.00009 0.00008 2.92482 R18 2.89479 -0.00002 -0.00007 0.00003 -0.00003 2.89476 R19 2.89275 -0.00001 0.00000 -0.00001 -0.00001 2.89274 R20 2.84881 0.00000 0.00003 -0.00000 0.00002 2.84883 R21 2.06927 -0.00000 0.00004 -0.00005 -0.00001 2.06926 R22 2.06496 -0.00000 -0.00001 -0.00000 -0.00001 2.06495 R23 2.05958 -0.00000 0.00000 -0.00001 -0.00001 2.05957 R24 2.63363 -0.00002 0.00002 -0.00004 -0.00002 2.63361 R25 2.63705 0.00002 -0.00007 0.00010 0.00003 2.63708 R26 2.06071 0.00001 -0.00001 0.00002 0.00002 2.06072 R27 2.06426 -0.00001 0.00001 -0.00004 -0.00003 2.06423 R28 2.06362 -0.00000 0.00000 -0.00001 -0.00001 2.06361 R29 2.61520 -0.00001 0.00000 -0.00004 -0.00004 2.61516 R30 2.63074 -0.00001 0.00004 -0.00005 -0.00000 2.63074 R31 2.04778 -0.00000 0.00001 -0.00002 -0.00001 2.04778 R32 2.58585 0.00000 0.00002 -0.00002 0.00001 2.58586 R33 2.78743 -0.00000 0.00001 0.00001 0.00002 2.78745 R34 2.62042 0.00001 -0.00000 0.00005 0.00005 2.62047 R35 2.04596 0.00000 -0.00001 0.00002 0.00001 2.04597 R36 2.61798 0.00001 -0.00004 0.00005 0.00001 2.61799 R37 2.04695 0.00000 -0.00001 0.00002 0.00001 2.04696 R38 2.04316 -0.00001 0.00001 -0.00003 -0.00002 2.04314 R39 2.04075 0.00000 -0.00001 0.00001 0.00001 2.04076 R40 2.64816 0.00001 -0.00000 0.00005 0.00004 2.64820 R41 2.64721 0.00001 -0.00004 0.00008 0.00005 2.64725 R42 2.04187 -0.00000 0.00001 -0.00002 -0.00001 2.04186 R43 2.61871 0.00001 -0.00001 0.00000 -0.00000 2.61870 R44 2.04946 -0.00001 0.00001 -0.00004 -0.00003 2.04943 R45 2.62066 -0.00001 0.00003 -0.00005 -0.00002 2.62063 R46 2.04762 -0.00000 0.00001 -0.00003 -0.00002 2.04760 R47 2.64602 0.00001 -0.00001 0.00005 0.00004 2.64606 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64406 0.00001 -0.00002 0.00005 0.00002 2.64408 R50 2.04885 -0.00000 -0.00000 0.00001 0.00000 2.04886 R51 2.71737 -0.00002 0.00003 -0.00008 -0.00005 2.71732 A1 1.56116 -0.00000 0.00005 -0.00006 -0.00001 1.56115 A2 1.87590 -0.00000 -0.00007 -0.00005 -0.00012 1.87578 A3 2.09775 0.00001 0.00006 0.00001 0.00007 2.09782 A4 1.91337 -0.00001 0.00002 -0.00004 -0.00003 1.91334 A5 2.26350 0.00001 -0.00010 0.00009 -0.00001 2.26349 A6 1.95015 -0.00001 -0.00000 -0.00004 -0.00004 1.95011 A7 1.79324 0.00000 0.00006 -0.00009 -0.00003 1.79321 A8 1.79216 -0.00004 0.00010 -0.00024 -0.00013 1.79203 A9 1.87173 0.00000 0.00010 -0.00010 -0.00000 1.87173 A10 1.90136 0.00001 -0.00008 0.00015 0.00007 1.90143 A11 1.92925 0.00000 -0.00002 0.00014 0.00012 1.92937 A12 1.92122 -0.00001 0.00001 -0.00011 -0.00010 1.92112 A13 1.91113 -0.00001 -0.00003 -0.00011 -0.00014 1.91099 A14 1.92834 0.00000 0.00002 0.00003 0.00004 1.92838 A15 1.94096 0.00001 0.00007 0.00001 0.00008 1.94104 A16 1.94881 -0.00000 0.00004 -0.00007 -0.00002 1.94879 A17 1.85788 -0.00001 -0.00002 -0.00011 -0.00013 1.85775 A18 1.92105 -0.00001 0.00003 -0.00004 -0.00002 1.92103 A19 1.91103 0.00000 -0.00007 0.00011 0.00004 1.91107 A20 1.88188 0.00001 -0.00006 0.00011 0.00005 1.88193 A21 1.92745 0.00002 -0.00005 0.00010 0.00006 1.92751 A22 1.89918 -0.00000 0.00005 0.00000 0.00005 1.89922 A23 1.87776 -0.00001 -0.00005 -0.00002 -0.00007 1.87769 A24 1.89418 -0.00001 -0.00001 -0.00006 -0.00008 1.89411 A25 1.95326 0.00000 0.00004 0.00004 0.00008 1.95334 A26 1.91139 0.00000 0.00002 -0.00006 -0.00004 1.91135 A27 2.13229 -0.00003 -0.00011 -0.00003 -0.00014 2.13215 A28 2.11544 0.00002 0.00005 0.00007 0.00012 2.11556 A29 2.03545 0.00000 0.00005 -0.00004 0.00002 2.03547 A30 1.91780 0.00001 0.00001 0.00003 0.00005 1.91784 A31 1.92911 0.00000 0.00001 0.00000 0.00001 1.92912 A32 1.91868 -0.00001 0.00002 -0.00006 -0.00005 1.91863 A33 1.90304 -0.00000 -0.00001 0.00002 0.00001 1.90305 A34 1.89919 -0.00000 -0.00002 0.00001 -0.00001 1.89917 A35 1.89557 0.00000 -0.00001 0.00000 -0.00001 1.89556 A36 1.98878 0.00000 -0.00001 0.00002 0.00002 1.98879 A37 2.11378 0.00000 0.00003 0.00003 0.00006 2.11384 A38 2.18062 -0.00000 -0.00002 -0.00005 -0.00008 2.18055 A39 2.07461 -0.00002 -0.00003 -0.00005 -0.00008 2.07453 A40 2.04867 0.00001 0.00008 -0.00001 0.00007 2.04874 A41 2.15987 0.00001 -0.00004 0.00006 0.00002 2.15989 A42 2.12739 -0.00001 -0.00002 -0.00001 -0.00002 2.12737 A43 2.06336 0.00001 0.00006 -0.00000 0.00006 2.06342 A44 2.09240 -0.00000 -0.00005 0.00001 -0.00004 2.09236 A45 2.00348 0.00000 0.00002 0.00000 0.00002 2.00350 A46 2.07640 -0.00000 0.00000 0.00002 0.00002 2.07643 A47 2.20327 -0.00000 -0.00002 -0.00002 -0.00004 2.20323 A48 2.04216 -0.00000 -0.00001 -0.00001 -0.00002 2.04214 A49 2.11462 0.00001 -0.00000 0.00005 0.00004 2.11466 A50 2.12640 -0.00000 0.00001 -0.00004 -0.00002 2.12638 A51 2.06687 -0.00000 -0.00003 0.00002 -0.00000 2.06686 A52 2.12466 0.00000 -0.00003 0.00002 -0.00001 2.12465 A53 2.09166 0.00000 0.00005 -0.00004 0.00001 2.09167 A54 1.92498 0.00003 -0.00007 0.00016 0.00009 1.92507 A55 2.13972 -0.00002 0.00009 -0.00015 -0.00006 2.13966 A56 2.21846 -0.00001 -0.00002 -0.00001 -0.00003 2.21843 A57 1.92119 0.00001 -0.00006 0.00007 0.00001 1.92120 A58 2.10980 -0.00001 -0.00001 -0.00005 -0.00005 2.10974 A59 2.25216 0.00000 0.00006 -0.00002 0.00004 2.25220 A60 2.06663 0.00000 -0.00004 0.00003 -0.00001 2.06662 A61 2.08193 -0.00000 -0.00000 0.00000 -0.00000 2.08193 A62 2.13462 -0.00000 0.00004 -0.00003 0.00001 2.13464 A63 2.11790 -0.00000 0.00002 -0.00005 -0.00003 2.11787 A64 2.08538 -0.00000 0.00001 0.00000 0.00001 2.08539 A65 2.07991 0.00000 -0.00003 0.00004 0.00002 2.07993 A66 2.00083 0.00002 -0.00011 0.00021 0.00011 2.00094 A67 2.12479 -0.00001 0.00005 -0.00012 -0.00008 2.12472 A68 2.15754 -0.00001 0.00006 -0.00009 -0.00003 2.15752 A69 2.10624 -0.00000 0.00001 -0.00002 -0.00001 2.10623 A70 2.09983 0.00000 0.00000 0.00003 0.00003 2.09986 A71 2.07704 -0.00000 -0.00002 -0.00000 -0.00002 2.07702 A72 2.10567 0.00000 0.00001 -0.00000 0.00001 2.10568 A73 2.07696 0.00000 0.00002 -0.00000 0.00002 2.07698 A74 2.10055 -0.00000 -0.00004 0.00001 -0.00003 2.10052 A75 2.08686 -0.00001 0.00002 -0.00005 -0.00004 2.08683 A76 2.10252 0.00000 -0.00001 0.00001 -0.00001 2.10251 A77 2.09378 0.00001 -0.00000 0.00005 0.00004 2.09383 A78 2.08722 -0.00001 0.00002 -0.00006 -0.00004 2.08718 A79 2.10315 0.00000 -0.00002 0.00002 -0.00000 2.10315 A80 2.09281 0.00001 0.00001 0.00004 0.00004 2.09286 A81 2.10044 0.00001 -0.00003 0.00010 0.00006 2.10050 A82 2.09102 -0.00001 0.00003 -0.00006 -0.00003 2.09099 A83 2.09172 -0.00001 0.00000 -0.00003 -0.00003 2.09169 A84 3.14178 -0.00001 0.00003 -0.00011 -0.00009 3.14169 A85 3.14157 0.00000 0.00001 0.00013 0.00014 3.14172 D1 0.00614 0.00000 0.00005 0.00007 0.00013 0.00626 D2 -3.13825 -0.00000 -0.00007 -0.00006 -0.00013 -3.13838 D3 -0.00612 -0.00000 -0.00001 -0.00007 -0.00007 -0.00619 D4 3.12637 -0.00000 0.00000 0.00001 0.00001 3.12638 D5 -2.89887 -0.00001 -0.00123 -0.00007 -0.00129 -2.90016 D6 -0.81996 -0.00001 -0.00120 -0.00017 -0.00137 -0.82133 D7 1.30200 -0.00000 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0.00010 3.13233 D26 0.01610 -0.00000 0.00005 -0.00022 -0.00017 0.01593 D27 -3.13308 -0.00000 0.00008 -0.00019 -0.00011 -3.13319 D28 -0.00735 0.00000 0.00000 0.00005 0.00005 -0.00730 D29 3.13961 0.00000 -0.00000 0.00005 0.00004 3.13965 D30 -0.92874 0.00001 0.00004 0.00011 0.00015 -0.92859 D31 1.22458 0.00000 0.00016 0.00001 0.00017 1.22474 D32 -3.00909 0.00000 0.00010 0.00004 0.00014 -3.00896 D33 -2.99481 -0.00000 0.00007 0.00004 0.00012 -2.99470 D34 -0.84150 -0.00000 0.00019 -0.00005 0.00013 -0.84137 D35 1.20801 -0.00000 0.00013 -0.00003 0.00010 1.20812 D36 1.16518 0.00001 0.00006 0.00015 0.00021 1.16540 D37 -2.96469 0.00000 0.00018 0.00005 0.00023 -2.96446 D38 -0.91517 0.00000 0.00012 0.00008 0.00020 -0.91497 D39 1.29027 0.00000 0.00020 0.00012 0.00032 1.29059 D40 -0.79016 -0.00000 0.00017 0.00010 0.00027 -0.78989 D41 -2.90146 0.00000 0.00014 0.00019 0.00032 -2.90114 D42 -2.94515 0.00001 0.00028 0.00002 0.00030 -2.94485 D43 1.25760 0.00000 0.00026 -0.00000 0.00026 1.25786 D44 -0.85370 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-0.00000 -0.00036 -0.00007 -0.00043 -1.03905 D63 1.86245 -0.00001 -0.00048 -0.00000 -0.00048 1.86197 D64 -1.28225 -0.00001 -0.00061 -0.00015 -0.00077 -1.28302 D65 -2.25618 0.00000 -0.00034 -0.00007 -0.00041 -2.25658 D66 0.88231 -0.00000 -0.00047 -0.00022 -0.00069 0.88161 D67 -0.17254 0.00000 -0.00044 0.00011 -0.00034 -0.17288 D68 2.96594 -0.00000 -0.00058 -0.00004 -0.00062 2.96531 D69 0.00759 -0.00000 0.00003 0.00000 0.00004 0.00763 D70 3.14025 0.00000 0.00007 0.00013 0.00019 3.14044 D71 -3.13493 -0.00001 -0.00011 -0.00012 -0.00022 -3.13515 D72 -0.00227 -0.00000 -0.00007 0.00001 -0.00007 -0.00234 D73 3.14061 -0.00000 -0.00009 -0.00005 -0.00015 3.14046 D74 0.00782 -0.00000 -0.00008 -0.00010 -0.00018 0.00764 D75 -0.00007 0.00000 0.00005 0.00006 0.00011 0.00004 D76 -3.13285 0.00000 0.00006 0.00001 0.00007 -3.13278 D77 3.13579 0.00000 0.00008 0.00007 0.00015 3.13594 D78 -0.00414 0.00000 0.00005 0.00007 0.00011 -0.00403 D79 0.00300 -0.00000 0.00005 -0.00005 -0.00000 0.00300 D80 -3.13693 -0.00000 0.00001 -0.00006 -0.00004 -3.13697 D81 0.00149 -0.00000 -0.00000 -0.00008 -0.00008 0.00140 D82 -3.13969 0.00000 -0.00004 0.00004 0.00001 -3.13968 D83 3.13413 -0.00000 -0.00001 -0.00003 -0.00005 3.13408 D84 -0.00705 0.00000 -0.00005 0.00009 0.00005 -0.00700 D85 0.00523 -0.00000 -0.00004 0.00005 0.00001 0.00524 D86 -3.12630 -0.00000 -0.00005 -0.00003 -0.00008 -3.12638 D87 3.13880 -0.00000 0.00007 -0.00006 0.00001 3.13881 D88 0.00727 -0.00000 0.00006 -0.00014 -0.00008 0.00720 D89 -2.95401 -0.00000 -0.00022 -0.00041 -0.00063 -2.95464 D90 0.18773 -0.00001 -0.00019 -0.00053 -0.00071 0.18702 D91 0.19590 -0.00000 -0.00033 -0.00030 -0.00063 0.19527 D92 -2.94554 -0.00001 -0.00030 -0.00041 -0.00072 -2.94626 D93 3.14109 -0.00000 0.00004 -0.00013 -0.00009 3.14101 D94 -0.00144 0.00000 0.00001 0.00003 0.00003 -0.00140 D95 -0.00217 -0.00000 0.00008 -0.00012 -0.00005 -0.00222 D96 3.13848 0.00000 0.00004 0.00003 0.00007 3.13855 D97 3.13994 0.00000 -0.00007 0.00020 0.00013 3.14007 D98 -0.00071 0.00000 -0.00003 0.00004 0.00001 -0.00070 D99 -0.00206 0.00000 -0.00003 0.00007 0.00004 -0.00202 D100 3.14048 -0.00000 0.00001 -0.00009 -0.00008 3.14039 D101 -3.13330 -0.00000 0.00000 -0.00009 -0.00008 -3.13338 D102 0.02148 -0.00000 -0.00001 -0.00013 -0.00014 0.02134 D103 0.00814 0.00000 -0.00003 0.00003 0.00000 0.00815 D104 -3.12027 -0.00000 -0.00004 -0.00002 -0.00005 -3.12032 D105 3.13504 0.00000 -0.00001 0.00008 0.00007 3.13511 D106 -0.00370 0.00000 -0.00001 0.00010 0.00009 -0.00361 D107 -0.00640 -0.00000 0.00002 -0.00003 -0.00001 -0.00641 D108 3.13804 -0.00000 0.00002 -0.00001 0.00001 3.13805 D109 -0.00449 -0.00000 0.00002 -0.00001 0.00001 -0.00448 D110 -3.13944 0.00000 -0.00000 -0.00000 -0.00001 -3.13944 D111 3.12409 0.00000 0.00003 0.00003 0.00006 3.12415 D112 -0.01086 0.00000 0.00001 0.00004 0.00005 -0.01081 D113 0.00105 0.00000 -0.00001 0.00001 0.00001 0.00106 D114 -3.13879 -0.00000 -0.00000 0.00000 0.00000 -3.13879 D115 3.13976 -0.00000 -0.00000 -0.00001 -0.00001 3.13975 D116 -0.00009 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D117 -0.00097 0.00000 -0.00000 -0.00001 -0.00001 -0.00098 D118 -3.13938 0.00000 -0.00001 0.00000 -0.00001 -3.13939 D119 3.13401 -0.00000 0.00002 -0.00001 0.00000 3.13401 D120 -0.00440 0.00000 0.00001 -0.00000 0.00000 -0.00440 D121 0.00268 -0.00000 -0.00000 0.00000 -0.00000 0.00268 D122 3.14109 -0.00000 0.00001 -0.00000 0.00000 3.14109 D123 -3.14064 0.00000 -0.00001 0.00002 0.00001 -3.14064 D124 -0.00224 0.00000 0.00000 0.00001 0.00001 -0.00223 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005155 0.000006 NO RMS Displacement 0.001034 0.000004 NO Predicted change in Energy=-7.273687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757733 -1.550126 2.613163 2 9 0 -3.554955 -0.923897 1.740701 3 9 0 -6.939052 -0.987141 -1.490096 4 8 0 -0.783548 0.306377 -1.222385 5 7 0 -2.203558 2.004878 0.783801 6 7 0 1.569200 -1.036931 0.238693 7 7 0 -1.994372 2.742757 -0.326031 8 7 0 -3.829874 3.466127 0.763613 9 7 0 8.696991 0.780541 -1.730549 10 6 0 -1.506634 -0.179561 -0.116995 11 6 0 -0.867573 -1.537817 0.291027 12 6 0 -1.387546 0.834300 1.046376 13 6 0 -2.976323 -0.397661 -0.489795 14 6 0 -0.783414 -2.491405 -0.903480 15 6 0 0.498686 -1.349326 0.899695 16 6 0 -3.934457 -0.764275 0.453508 17 6 0 -3.420657 -0.238034 -1.802982 18 6 0 2.669048 -0.932500 1.066683 19 6 0 -5.269946 -0.968445 0.153644 20 6 0 -4.752519 -0.433901 -2.157662 21 6 0 -3.306578 2.438673 1.411999 22 6 0 2.416138 -1.173219 2.389764 23 6 0 -5.652042 -0.795830 -1.168144 24 6 0 3.973876 -0.574065 0.479546 25 6 0 -2.993465 3.607901 -0.293615 26 6 0 5.158316 -0.668979 1.222460 27 6 0 4.033998 -0.129253 -0.847464 28 6 0 6.375614 -0.319384 0.660059 29 6 0 5.246856 0.221346 -1.421236 30 6 0 6.421017 0.127967 -0.666017 31 6 0 7.681724 0.489480 -1.255598 32 1 0 -1.519543 -1.969171 1.057780 33 1 0 -0.343186 1.144452 1.131050 34 1 0 -1.718545 0.407837 1.993163 35 1 0 -0.124951 -2.073749 -1.665815 36 1 0 -1.773425 -2.651293 -1.336526 37 1 0 -0.383589 -3.455599 -0.582601 38 1 0 -1.026579 1.241208 -1.342541 39 1 0 -2.695604 0.038671 -2.559288 40 1 0 -5.980012 -1.248748 0.921393 41 1 0 -5.094347 -0.310994 -3.178142 42 1 0 -3.674702 1.985697 2.322084 43 1 0 3.095434 -1.142477 3.228721 44 1 0 -3.115058 4.364541 -1.055323 45 1 0 5.135707 -1.029829 2.244929 46 1 0 3.116930 -0.060072 -1.420411 47 1 0 7.290045 -0.396042 1.237312 48 1 0 5.290343 0.567785 -2.447686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444393 0.000000 3 F 8.740377 4.679119 0.000000 4 O 4.531399 4.239593 6.295640 0.000000 5 N 4.975325 3.364470 6.045469 2.987661 0.000000 6 N 2.561241 5.340952 8.682254 3.078091 4.876827 7 N 5.885727 4.489003 6.302146 2.864523 1.349055 8 N 7.044839 4.505839 5.880288 4.817500 2.186449 9 N 9.345141 12.847757 15.737482 9.505981 11.253573 10 C 3.802574 2.863684 5.661162 1.407436 2.463516 11 C 2.834446 3.114559 6.351260 2.387158 3.818163 12 C 3.569668 2.875936 6.369502 2.406407 1.450887 13 C 4.989960 2.363652 4.129323 2.416737 2.826908 14 C 3.953217 4.138867 6.363868 2.815898 5.008022 15 C 1.744534 4.161765 7.820629 2.981393 4.308856 16 C 5.224779 1.351431 3.585367 3.726008 3.282273 17 C 6.219555 3.611943 3.610839 2.754599 3.633652 18 C 2.534993 6.260398 9.942619 4.323779 5.696534 19 C 6.536092 2.337076 2.342679 4.862755 4.317463 20 C 7.373575 4.107492 2.352157 4.144332 4.593153 21 C 5.819960 3.387715 5.775225 4.225204 1.341442 22 C 1.715306 6.011439 10.129537 5.047258 5.832753 23 C 7.480138 3.588252 1.340391 4.991997 4.852433 24 C 3.981030 7.641740 11.096942 5.128823 6.701060 25 C 7.009000 4.999090 6.173624 4.080001 2.086734 26 C 4.698469 8.732392 12.401835 6.498795 7.844688 27 C 4.972800 8.057436 11.025279 4.851710 6.791365 28 C 6.073708 10.007468 13.503680 7.428915 8.889302 29 C 6.290208 9.422383 12.245878 6.034281 7.971940 30 C 6.755872 10.315945 13.431828 7.228218 8.944722 31 C 8.189564 11.714879 14.697023 8.467317 10.206585 32 H 2.789409 2.387861 6.068536 3.304384 4.041782 33 H 3.266409 3.868489 7.410772 2.536720 2.078918 34 H 3.217137 2.282467 6.429055 3.350263 2.061149 35 H 4.400338 4.969049 6.902432 2.509060 5.191958 36 H 4.818649 3.953109 5.429243 3.121008 5.134270 37 H 3.891831 4.675982 7.063351 3.836893 5.915754 38 H 5.159740 4.537262 6.320178 0.973351 2.547509 39 H 6.419040 4.489424 4.494698 2.348390 3.909517 40 H 6.953425 2.580250 2.608347 5.832446 4.986644 41 H 8.325954 5.190414 2.590291 4.773795 5.423737 42 H 5.677433 2.969525 5.833220 4.872591 2.128602 43 H 2.451517 6.818333 11.089737 6.079311 6.630444 44 H 7.964897 5.998236 6.591848 4.683219 3.127493 45 H 4.424135 8.705922 12.639306 6.988941 8.075219 46 H 4.904671 7.433228 10.098866 3.922656 6.118019 47 H 6.774658 10.869502 14.500185 8.469145 9.802989 48 H 7.116340 9.899848 12.364986 6.201762 8.286513 6 7 8 9 10 6 N 0.000000 7 N 5.225323 0.000000 8 N 7.050040 2.253809 0.000000 9 N 7.614888 10.960301 13.052032 0.000000 10 C 3.212842 2.970106 4.411797 10.374937 0.000000 11 C 2.488270 4.469200 5.834210 10.047011 1.555551 12 C 3.591128 2.427745 3.601587 10.460023 1.547749 13 C 4.647703 3.294431 4.150715 11.798046 1.531840 14 C 2.992465 5.403362 6.895818 10.063187 2.546808 15 C 1.296346 4.945997 6.476383 8.869426 2.534427 16 C 5.514592 4.082999 4.243042 12.911624 2.561579 17 C 5.450261 3.619500 4.525005 12.160598 2.551363 18 C 1.380629 6.098742 7.853391 6.862588 4.405035 19 C 6.840017 4.973177 4.702265 14.201565 3.854620 20 C 6.787510 4.588398 4.959368 13.510981 3.842497 21 C 6.101613 2.198886 1.322839 12.518414 3.526014 22 C 2.315812 6.493305 7.948620 7.761653 4.760183 23 C 7.360955 5.158420 5.021580 14.446314 4.320776 24 C 2.460635 6.875336 8.792175 5.387698 5.526978 25 C 6.532666 1.322010 1.355512 12.113030 4.072681 26 C 3.739645 8.074572 9.904403 4.831520 6.815808 27 C 2.842331 6.697879 8.795612 4.832294 5.588803 28 C 4.877913 8.966925 10.885439 3.509079 7.921691 29 C 4.226556 7.745474 9.883784 3.508818 6.889949 30 C 5.071056 8.818814 10.875105 2.595985 7.952588 31 C 6.475012 9.978386 12.060453 1.158042 9.282778 32 H 3.328710 4.933828 5.913258 10.941355 2.140786 33 H 3.035119 2.721044 4.205018 9.489256 2.159685 34 H 3.996847 3.302513 3.914414 11.067444 2.200615 35 H 2.751780 5.337461 7.093575 9.272422 2.809954 36 H 4.032446 5.492330 6.786927 11.025531 2.769096 37 H 3.215255 6.409373 7.848532 10.085613 3.494344 38 H 3.798458 2.055375 4.152663 9.742206 1.936751 39 H 5.212885 3.576485 4.906699 11.446764 2.725082 40 H 7.582977 5.776980 5.184402 15.052083 4.715136 41 H 7.523603 5.202862 5.603835 13.909996 4.718006 42 H 6.401195 3.226323 2.155129 13.074212 3.916371 43 H 3.358690 7.323758 8.676167 7.724623 5.770620 44 H 7.265854 2.101901 2.150962 12.362260 4.910840 45 H 4.092067 8.466421 10.138519 5.636010 7.100869 46 H 2.470293 5.931183 8.090866 5.651539 4.805260 47 H 5.842607 9.924541 11.781058 3.488845 8.902954 48 H 4.861959 7.892971 10.094116 3.487807 7.224233 11 12 13 14 15 11 C 0.000000 12 C 2.543199 0.000000 13 C 2.521203 2.530171 0.000000 14 C 1.530772 3.902208 3.060024 0.000000 15 C 1.507538 2.889223 3.861612 2.489893 0.000000 16 C 3.167103 3.064913 1.393645 3.841024 4.493788 17 C 3.548598 3.660913 1.395483 3.583551 4.888833 18 C 3.670931 4.424697 5.880382 4.269803 2.216325 19 C 4.441165 4.372630 2.449594 4.854471 5.829132 20 C 4.723084 4.816352 2.436794 4.643285 6.144966 21 C 4.797687 2.527920 3.430843 6.002789 5.393648 22 C 3.914126 4.505867 6.162142 4.777050 2.434736 23 C 5.056765 5.074185 2.788936 5.162225 6.512586 24 C 4.940039 5.572219 7.019687 5.312321 3.585317 25 C 5.598181 3.473818 4.010400 6.515964 6.180066 26 C 6.159041 6.718569 8.317319 6.568487 4.720085 27 C 5.225477 5.823075 7.024569 5.365664 4.127902 28 C 7.354217 7.857918 9.422686 7.642905 5.971305 29 C 6.588834 7.104935 8.298881 6.632589 5.513515 30 C 7.537526 8.025263 9.413678 7.669505 6.301416 31 C 8.921460 9.363206 10.722287 8.981548 7.721562 32 H 1.095007 2.806600 2.643263 2.158971 2.117179 33 H 2.859228 1.092726 3.455238 4.189579 2.642197 34 H 2.721578 1.089879 2.897570 4.203643 3.033053 35 H 2.160543 4.172155 3.510359 1.090488 2.737802 36 H 2.170099 4.239869 2.691240 1.092344 3.443588 37 H 2.162257 4.697311 4.010220 1.092014 2.722498 38 H 3.227508 2.450061 2.685996 3.766205 3.750324 39 H 3.735146 3.917252 2.133539 3.577633 4.908625 40 H 5.159259 5.044349 3.426068 5.646148 6.479515 41 H 5.604093 5.735733 3.423557 5.339703 6.999208 42 H 4.941691 2.860809 3.751639 6.229627 5.528358 43 H 4.948915 5.363523 7.158795 5.825818 3.494316 44 H 6.457683 4.456909 4.797670 7.243177 7.037721 45 H 6.333653 6.889437 8.583903 6.861828 4.838770 46 H 4.581377 5.212988 6.173147 4.625070 3.728307 47 H 8.291311 8.766458 10.410630 8.611288 6.866243 48 H 7.060739 7.541465 8.550041 6.973789 6.151443 16 17 18 19 20 16 C 0.000000 17 C 2.373324 0.000000 18 C 6.634045 6.767700 0.000000 19 C 1.383884 2.789579 7.991405 0.000000 20 C 2.756190 1.392127 8.107075 2.428087 0.000000 21 C 3.401737 4.184958 6.869655 4.128768 4.804676 22 C 6.651795 7.247197 1.368376 8.007375 8.521463 23 C 2.362383 2.386050 8.617057 1.386693 1.385381 24 C 7.910663 7.746094 1.475053 9.257969 9.117263 25 C 4.534268 4.153540 7.384423 5.130823 4.785928 26 C 9.125727 9.107019 2.508021 10.487168 10.474023 27 C 8.098892 7.516431 2.484402 9.395202 8.888887 28 C 10.321732 10.101491 3.778874 11.674622 11.479896 29 C 9.422453 8.688069 3.763801 10.700419 10.047844 30 C 10.453959 9.913889 4.266627 11.770835 11.286656 31 C 11.807989 11.139649 5.704554 13.109434 12.501070 32 H 2.765633 3.846430 4.314981 3.985528 4.811263 33 H 4.123048 4.471089 3.659430 5.449093 5.722678 34 H 2.941878 4.210112 4.680368 4.229707 5.209882 35 H 4.551768 3.774963 4.071292 5.568043 4.934107 36 H 3.381585 2.958847 5.335281 4.156710 3.803432 37 H 4.574429 4.589754 4.290076 5.532131 5.540671 38 H 3.962765 2.851626 4.918031 5.012714 4.165698 39 H 3.355059 1.083636 6.547544 3.873179 2.148378 40 H 2.153584 3.872216 8.656058 1.082682 3.413399 41 H 3.839231 2.167401 8.869899 3.400570 1.083204 42 H 3.334875 4.693152 7.094721 3.996734 5.204254 43 H 7.567312 8.282240 2.213663 8.914368 9.544924 44 H 5.408580 4.672909 8.125111 5.877574 5.188590 45 H 9.249194 9.498626 2.735351 10.613899 10.840432 46 H 7.330043 6.551189 2.673456 8.581520 7.912744 47 H 11.257859 11.134967 4.655161 12.619642 12.512020 48 H 9.761569 8.771916 4.633878 10.983925 10.096860 21 22 23 24 25 21 C 0.000000 22 C 6.837490 0.000000 23 C 4.756086 8.825909 0.000000 24 C 7.934171 2.536625 9.768437 0.000000 25 C 2.091472 7.702171 5.217824 8.162748 0.000000 26 C 9.019305 3.022647 11.072260 1.401367 9.329615 27 C 8.098363 3.766561 9.714244 1.400867 7.978615 28 C 10.095401 4.404357 12.175132 2.421940 10.203562 29 C 9.279278 4.947878 10.949186 2.422009 8.980154 30 C 10.211935 5.202877 12.118757 2.791713 10.043958 31 C 11.474241 6.616617 13.395857 4.229656 11.162867 32 H 4.769492 4.230521 4.838286 5.697221 5.924731 33 H 3.245864 3.817044 6.102044 4.691991 3.888731 34 H 2.642706 4.444394 5.187974 5.971501 4.134632 35 H 6.321207 4.869888 5.694690 4.863333 6.510949 36 H 5.984372 5.798481 4.302878 6.375301 6.461708 37 H 6.874936 4.677893 5.930753 5.330938 7.535781 38 H 3.770917 5.622443 5.057158 5.623145 3.251172 39 H 4.680216 7.217459 3.372269 7.354721 4.238089 40 H 4.580940 8.523916 2.163068 9.986506 5.829472 41 H 5.641470 9.388951 2.141537 9.781644 5.300183 42 H 1.081183 6.861608 4.881440 8.273335 3.152382 43 H 7.557174 1.079924 9.796475 2.941550 8.488087 44 H 3.135813 8.551581 5.751387 8.774886 1.080503 45 H 9.164959 2.727195 11.317215 2.161979 9.697226 46 H 7.451693 4.030836 8.803400 2.146714 7.215304 47 H 10.970623 5.068246 13.169802 3.406300 11.141179 48 H 9.607520 5.890082 11.101012 3.406698 9.083160 26 27 28 29 30 26 C 0.000000 27 C 2.416606 0.000000 28 C 1.385758 2.791405 0.000000 29 C 2.790994 1.386780 2.428636 0.000000 30 C 2.407463 2.407684 1.400237 1.399189 0.000000 31 C 3.721610 3.722272 2.455591 2.455181 1.437943 32 H 6.805250 6.152810 8.075486 7.531802 8.391779 33 H 5.793394 4.969565 6.892526 6.214085 7.072279 34 H 7.003195 6.438119 8.235376 7.759492 8.567499 35 H 6.182914 4.663434 7.123541 5.846673 6.978312 36 H 7.650296 6.350278 8.708099 7.585748 8.678867 37 H 6.460357 5.536227 7.554262 6.776809 7.691005 38 H 6.962828 5.266185 7.825491 6.356280 7.560666 39 H 8.745654 6.945940 9.632206 8.025659 9.311564 40 H 11.157469 10.230470 12.393284 11.562510 12.577787 41 H 11.162910 9.422939 12.095117 10.502885 11.794366 42 H 9.288632 8.599018 10.444356 9.834611 10.691279 43 H 2.916293 4.303814 4.246773 5.301955 5.276600 44 H 9.948534 8.446679 10.721685 9.339248 10.442070 45 H 1.084512 3.404071 2.133990 3.875379 3.386166 46 H 3.394524 1.083544 3.874870 2.148437 3.394327 47 H 2.149182 3.875476 1.084104 3.409350 2.156956 48 H 3.875175 2.150575 3.409246 1.084209 2.155506 31 32 33 34 35 31 C 0.000000 32 H 9.801020 0.000000 33 H 8.397872 3.329239 0.000000 34 H 9.946164 2.562168 1.782541 0.000000 35 H 8.226943 3.061665 4.269298 4.699567 0.000000 36 H 9.963476 2.502489 4.747862 4.521959 1.777486 37 H 9.003657 2.488113 4.909042 4.831439 1.774755 38 H 8.741121 4.038699 2.568082 3.507171 3.450563 39 H 10.468609 4.300899 4.513892 4.670732 3.445123 40 H 13.942874 4.520330 6.127411 4.696068 6.454147 41 H 12.944687 5.785483 6.577309 6.217327 5.485375 42 H 12.000287 4.678050 3.636654 2.534636 6.706950 43 H 6.618644 5.166665 4.631886 5.206196 5.932506 44 H 11.472868 6.864894 4.778334 5.186426 7.124958 45 H 4.587395 6.825251 5.998875 7.007928 6.637636 46 H 4.600708 5.593118 4.464665 5.937444 3.824253 47 H 2.674352 8.950744 7.787852 9.075915 8.137875 48 H 2.673183 8.068394 6.698996 8.298869 6.075725 36 37 38 39 40 36 H 0.000000 37 H 1.773966 0.000000 38 H 3.963506 4.801140 0.000000 39 H 3.095394 4.632778 2.390024 0.000000 40 H 4.976013 6.200978 5.988470 4.955797 0.000000 41 H 4.460613 6.230298 4.724987 2.501842 4.297671 42 H 6.204994 6.991160 4.582172 5.345777 4.211652 43 H 6.842792 5.655113 6.600711 8.272381 9.364762 44 H 7.148494 8.296925 3.768215 4.599022 6.604875 45 H 7.949345 6.658973 7.483403 9.249413 11.196378 46 H 5.535073 4.948249 4.343738 5.923879 9.468439 47 H 9.687997 8.459175 8.860162 10.691882 13.301177 48 H 7.841808 7.201366 6.448127 8.004235 11.902578 41 42 43 44 45 41 H 0.000000 42 H 6.127207 0.000000 43 H 10.431288 7.512803 0.000000 44 H 5.503142 4.168810 9.340797 0.000000 45 H 11.600881 9.312501 2.267874 10.395481 0.000000 46 H 8.401051 8.019832 4.773520 7.651677 4.295417 47 H 13.148256 11.272759 4.702939 11.669854 2.461331 48 H 10.447373 10.253449 6.321725 9.327636 4.959528 46 47 48 46 H 0.000000 47 H 4.958957 0.000000 48 H 2.484597 4.301974 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894442 0.0617424 0.0598197 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6912680237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 -0.000025 0.000062 Rot= 1.000000 0.000010 -0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3502 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3687 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233965 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006883 -0.000000624 0.000013410 2 9 -0.000008465 -0.000005903 0.000005631 3 9 0.000003287 0.000003715 0.000000147 4 8 -0.000022090 0.000011204 0.000013647 5 7 0.000006847 -0.000001133 0.000008962 6 7 -0.000012226 0.000003395 -0.000000997 7 7 -0.000022626 -0.000007541 -0.000003057 8 7 0.000013908 -0.000001897 0.000014877 9 7 0.000001168 0.000007441 -0.000002143 10 6 -0.000007270 0.000005563 -0.000002187 11 6 0.000005438 -0.000011747 0.000001135 12 6 0.000002573 0.000004362 -0.000002104 13 6 0.000011233 0.000004841 0.000008281 14 6 0.000001841 0.000009815 0.000002160 15 6 0.000005213 -0.000010094 -0.000023877 16 6 0.000006106 0.000004481 -0.000012134 17 6 -0.000002401 0.000003462 0.000003525 18 6 0.000018508 0.000004394 0.000006813 19 6 -0.000005902 -0.000001300 -0.000002470 20 6 0.000009249 0.000005023 0.000000855 21 6 -0.000015651 -0.000013275 0.000005319 22 6 -0.000006493 -0.000007936 -0.000011306 23 6 -0.000006721 -0.000005184 0.000007829 24 6 -0.000005861 -0.000000321 -0.000006214 25 6 0.000015085 0.000009826 -0.000015921 26 6 -0.000011525 -0.000000917 -0.000003662 27 6 -0.000000370 -0.000007543 0.000014270 28 6 0.000010429 0.000005374 -0.000013483 29 6 0.000002564 0.000004729 -0.000002752 30 6 -0.000002925 0.000001580 0.000006586 31 6 0.000003299 -0.000005639 -0.000000537 32 1 0.000005197 -0.000003095 -0.000005294 33 1 -0.000000178 0.000001570 -0.000000181 34 1 0.000004006 -0.000004199 -0.000000303 35 1 -0.000001313 0.000000924 -0.000001462 36 1 -0.000002983 0.000001855 -0.000003401 37 1 0.000001145 -0.000001038 -0.000002835 38 1 0.000004664 -0.000001009 0.000003576 39 1 0.000000809 0.000002319 -0.000002477 40 1 0.000000727 -0.000000991 -0.000002179 41 1 -0.000001152 0.000002919 0.000002683 42 1 0.000001844 -0.000008152 0.000003905 43 1 -0.000002517 -0.000005513 -0.000001789 44 1 -0.000000931 0.000002989 0.000005520 45 1 0.000001189 -0.000000397 -0.000004229 46 1 -0.000004259 0.000001537 -0.000000002 47 1 -0.000001047 -0.000000019 -0.000005455 48 1 0.000001696 0.000002150 0.000003319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023877 RMS 0.000007187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031416 RMS 0.000005903 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= -4.66D-08 DEPred=-7.27D-08 R= 6.41D-01 Trust test= 6.41D-01 RLast= 3.57D-03 DXMaxT set to 1.63D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00254 0.00407 0.00488 0.00729 0.00829 Eigenvalues --- 0.00967 0.01054 0.01323 0.01451 0.01511 Eigenvalues --- 0.01637 0.01729 0.01731 0.01790 0.02010 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02174 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02214 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02288 0.02398 0.02450 0.02496 0.02564 Eigenvalues --- 0.02744 0.02830 0.03974 0.04884 0.05030 Eigenvalues --- 0.05455 0.05641 0.05714 0.05824 0.06547 Eigenvalues --- 0.06815 0.07653 0.08348 0.09203 0.12462 Eigenvalues --- 0.14766 0.15822 0.15902 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16024 0.16071 0.16189 0.16877 Eigenvalues --- 0.17123 0.19087 0.20380 0.21980 0.22246 Eigenvalues --- 0.22601 0.22938 0.23027 0.23508 0.23938 Eigenvalues --- 0.24217 0.24473 0.24628 0.24899 0.24994 Eigenvalues --- 0.24997 0.25170 0.25819 0.25906 0.26391 Eigenvalues --- 0.27994 0.28773 0.29266 0.29486 0.30236 Eigenvalues --- 0.31621 0.32846 0.33039 0.34007 0.34337 Eigenvalues --- 0.34490 0.34571 0.34603 0.34878 0.35256 Eigenvalues --- 0.35361 0.35476 0.35482 0.35519 0.35591 Eigenvalues --- 0.35653 0.35754 0.35884 0.36080 0.36208 Eigenvalues --- 0.36808 0.39197 0.39812 0.41886 0.42507 Eigenvalues --- 0.43007 0.43638 0.45124 0.45666 0.46578 Eigenvalues --- 0.46696 0.47014 0.47406 0.47536 0.47666 Eigenvalues --- 0.48103 0.48998 0.49284 0.49850 0.52401 Eigenvalues --- 0.52843 0.53493 0.54922 0.56679 0.60885 Eigenvalues --- 0.62215 0.65607 1.29217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.87319345D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90053 0.33276 -0.07574 -0.10325 -0.04945 RFO-DIIS coefs: -0.00074 -0.00033 -0.00378 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041085 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29669 0.00001 -0.00001 0.00005 0.00004 3.29673 R2 3.24146 -0.00000 0.00003 -0.00004 -0.00001 3.24145 R3 2.55383 0.00000 0.00001 -0.00001 0.00000 2.55384 R4 2.53297 -0.00000 -0.00002 0.00001 -0.00001 2.53296 R5 2.65967 -0.00002 -0.00001 -0.00001 -0.00002 2.65965 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00001 0.00001 -0.00001 -0.00000 2.54934 R8 2.74178 -0.00001 -0.00002 0.00001 -0.00001 2.74177 R9 2.53496 -0.00000 0.00000 0.00000 0.00001 2.53496 R10 2.44974 -0.00001 -0.00001 0.00000 -0.00000 2.44974 R11 2.60901 0.00001 -0.00001 0.00002 0.00001 2.60902 R12 2.49824 -0.00001 0.00000 -0.00001 -0.00001 2.49823 R13 2.49980 0.00000 -0.00001 0.00002 0.00000 2.49981 R14 2.56155 0.00001 -0.00001 0.00002 0.00001 2.56156 R15 2.18838 0.00000 -0.00000 0.00001 0.00000 2.18839 R16 2.93957 0.00002 0.00002 0.00002 0.00004 2.93961 R17 2.92482 -0.00002 0.00001 -0.00004 -0.00003 2.92480 R18 2.89476 -0.00001 0.00004 -0.00007 -0.00004 2.89472 R19 2.89274 -0.00001 0.00002 -0.00004 -0.00002 2.89272 R20 2.84883 -0.00000 0.00001 -0.00000 0.00000 2.84884 R21 2.06926 -0.00000 0.00000 -0.00001 -0.00001 2.06926 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 -0.00001 0.00001 -0.00000 2.05957 R24 2.63361 0.00000 0.00003 -0.00003 -0.00000 2.63361 R25 2.63708 -0.00000 -0.00000 0.00001 0.00000 2.63708 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00001 0.00000 2.06361 R29 2.61516 0.00001 -0.00001 0.00001 -0.00000 2.61516 R30 2.63074 -0.00001 0.00000 -0.00002 -0.00001 2.63073 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78745 -0.00001 0.00002 -0.00002 -0.00001 2.78744 R34 2.62047 -0.00001 0.00001 -0.00001 -0.00000 2.62047 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61799 0.00000 -0.00001 0.00001 0.00000 2.61799 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64725 -0.00001 0.00002 -0.00003 -0.00001 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61870 0.00001 -0.00002 0.00003 0.00001 2.61872 R44 2.04943 -0.00000 0.00001 -0.00002 -0.00001 2.04942 R45 2.62063 0.00001 -0.00001 0.00001 0.00001 2.62064 R46 2.04760 0.00000 -0.00001 0.00001 0.00000 2.04760 R47 2.64606 -0.00001 0.00002 -0.00003 -0.00001 2.64605 R48 2.04866 -0.00000 0.00001 -0.00001 -0.00001 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04886 -0.00000 0.00001 -0.00001 -0.00001 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56115 -0.00000 0.00001 -0.00001 -0.00001 1.56114 A2 1.87578 0.00000 -0.00005 0.00004 -0.00000 1.87577 A3 2.09782 -0.00001 -0.00000 -0.00001 -0.00002 2.09780 A4 1.91334 0.00000 0.00002 -0.00003 -0.00001 1.91333 A5 2.26349 0.00001 -0.00002 0.00004 0.00002 2.26351 A6 1.95011 0.00000 0.00002 -0.00002 0.00000 1.95011 A7 1.79321 0.00001 -0.00001 0.00003 0.00002 1.79323 A8 1.79203 0.00001 0.00004 -0.00002 0.00002 1.79205 A9 1.87173 0.00000 -0.00002 0.00003 0.00002 1.87175 A10 1.90143 -0.00001 -0.00009 0.00001 -0.00007 1.90136 A11 1.92937 -0.00001 -0.00002 -0.00004 -0.00006 1.92931 A12 1.92112 0.00001 0.00001 0.00006 0.00007 1.92120 A13 1.91099 0.00000 0.00002 -0.00000 0.00002 1.91102 A14 1.92838 0.00000 0.00008 -0.00006 0.00002 1.92840 A15 1.94104 -0.00000 0.00000 -0.00001 -0.00001 1.94103 A16 1.94879 0.00000 -0.00002 0.00004 0.00002 1.94881 A17 1.85775 0.00000 0.00000 -0.00000 0.00000 1.85775 A18 1.92103 -0.00000 -0.00001 -0.00001 -0.00002 1.92101 A19 1.91107 -0.00000 0.00003 -0.00003 -0.00001 1.91107 A20 1.88193 -0.00000 0.00001 0.00001 0.00002 1.88195 A21 1.92751 -0.00003 -0.00003 -0.00004 -0.00007 1.92743 A22 1.89922 0.00001 0.00001 -0.00002 -0.00001 1.89922 A23 1.87769 0.00001 0.00001 0.00004 0.00004 1.87774 A24 1.89411 0.00001 -0.00003 -0.00000 -0.00003 1.89408 A25 1.95334 0.00001 0.00003 0.00002 0.00006 1.95339 A26 1.91135 -0.00000 0.00000 0.00001 0.00001 1.91136 A27 2.13215 0.00003 0.00003 0.00001 0.00005 2.13220 A28 2.11556 -0.00003 -0.00003 -0.00001 -0.00004 2.11553 A29 2.03547 -0.00001 -0.00000 -0.00000 -0.00001 2.03546 A30 1.91784 0.00000 -0.00002 0.00003 0.00000 1.91785 A31 1.92912 -0.00000 0.00001 -0.00001 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00001 -0.00001 1.91862 A33 1.90305 0.00000 0.00001 -0.00000 0.00001 1.90306 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89557 A36 1.98879 -0.00000 -0.00001 0.00001 -0.00000 1.98879 A37 2.11384 -0.00000 0.00005 -0.00003 0.00001 2.11385 A38 2.18055 0.00000 -0.00004 0.00003 -0.00001 2.18054 A39 2.07453 0.00001 0.00002 -0.00001 0.00001 2.07454 A40 2.04874 -0.00001 -0.00001 -0.00001 -0.00002 2.04872 A41 2.15989 -0.00000 -0.00001 0.00001 0.00001 2.15989 A42 2.12737 0.00000 0.00001 -0.00000 0.00000 2.12737 A43 2.06342 -0.00000 -0.00002 0.00003 0.00001 2.06343 A44 2.09236 -0.00000 0.00002 -0.00003 -0.00001 2.09235 A45 2.00350 -0.00000 -0.00000 -0.00000 -0.00001 2.00349 A46 2.07643 -0.00001 0.00001 -0.00003 -0.00001 2.07641 A47 2.20323 0.00001 -0.00001 0.00003 0.00002 2.20325 A48 2.04214 0.00000 0.00001 -0.00001 0.00000 2.04214 A49 2.11466 0.00000 0.00001 0.00000 0.00001 2.11467 A50 2.12638 -0.00000 -0.00002 0.00000 -0.00001 2.12637 A51 2.06686 0.00000 0.00000 0.00001 0.00001 2.06687 A52 2.12465 -0.00000 0.00001 -0.00000 0.00000 2.12465 A53 2.09167 -0.00000 -0.00001 -0.00000 -0.00001 2.09166 A54 1.92507 -0.00001 -0.00003 0.00002 -0.00001 1.92506 A55 2.13966 0.00000 0.00003 -0.00005 -0.00002 2.13964 A56 2.21843 0.00001 0.00001 0.00002 0.00003 2.21846 A57 1.92120 0.00001 -0.00001 0.00003 0.00002 1.92122 A58 2.10974 -0.00001 0.00002 -0.00005 -0.00003 2.10971 A59 2.25220 0.00000 -0.00001 0.00002 0.00001 2.25221 A60 2.06662 0.00000 -0.00000 0.00001 0.00001 2.06663 A61 2.08193 -0.00000 0.00001 -0.00001 0.00000 2.08193 A62 2.13464 -0.00000 -0.00000 -0.00000 -0.00001 2.13463 A63 2.11787 0.00001 -0.00002 0.00004 0.00002 2.11789 A64 2.08539 -0.00001 0.00001 -0.00002 -0.00002 2.08537 A65 2.07993 -0.00000 0.00001 -0.00001 -0.00001 2.07992 A66 2.00094 -0.00001 -0.00002 -0.00001 -0.00003 2.00091 A67 2.12472 0.00001 -0.00000 0.00001 0.00001 2.12473 A68 2.15752 0.00001 0.00002 -0.00000 0.00001 2.15753 A69 2.10623 0.00000 -0.00000 0.00001 0.00001 2.10624 A70 2.09986 -0.00000 -0.00000 0.00001 0.00000 2.09986 A71 2.07702 -0.00000 0.00001 -0.00001 -0.00001 2.07701 A72 2.10568 0.00000 -0.00001 0.00002 0.00001 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-0.00006 -3.12882 D61 1.05328 0.00000 -0.00002 -0.00005 -0.00007 1.05322 D62 -1.03905 0.00000 -0.00003 -0.00003 -0.00006 -1.03912 D63 1.86197 0.00000 -0.00012 0.00005 -0.00006 1.86191 D64 -1.28302 0.00001 -0.00006 0.00007 0.00001 -1.28301 D65 -2.25658 -0.00000 -0.00014 0.00006 -0.00008 -2.25666 D66 0.88161 0.00000 -0.00008 0.00008 -0.00000 0.88161 D67 -0.17288 -0.00000 -0.00011 0.00003 -0.00009 -0.17297 D68 2.96531 -0.00000 -0.00006 0.00004 -0.00001 2.96530 D69 0.00763 -0.00000 0.00005 -0.00005 -0.00000 0.00762 D70 3.14044 -0.00000 0.00001 0.00003 0.00004 3.14048 D71 -3.13515 -0.00000 0.00004 -0.00008 -0.00004 -3.13520 D72 -0.00234 0.00000 -0.00000 0.00000 -0.00000 -0.00234 D73 3.14046 0.00000 -0.00003 0.00001 -0.00003 3.14044 D74 0.00764 0.00000 -0.00004 0.00003 -0.00001 0.00763 D75 0.00004 -0.00000 -0.00002 0.00003 0.00001 0.00006 D76 -3.13278 0.00000 -0.00003 0.00006 0.00003 -3.13275 D77 3.13594 0.00000 -0.00002 0.00006 0.00004 3.13597 D78 -0.00403 0.00000 -0.00001 0.00005 0.00004 -0.00400 D79 0.00300 -0.00000 0.00002 -0.00002 -0.00000 0.00300 D80 -3.13697 0.00000 0.00002 -0.00003 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00003 -0.00004 -0.00002 0.00139 D82 -3.13968 0.00000 -0.00001 0.00001 0.00000 -3.13968 D83 3.13408 -0.00000 0.00004 -0.00007 -0.00003 3.13405 D84 -0.00700 -0.00000 0.00000 -0.00002 -0.00001 -0.00701 D85 0.00524 -0.00000 0.00002 -0.00009 -0.00006 0.00517 D86 -3.12638 -0.00000 -0.00001 -0.00002 -0.00003 -3.12642 D87 3.13881 -0.00000 0.00004 -0.00009 -0.00005 3.13877 D88 0.00720 -0.00000 -0.00000 -0.00002 -0.00002 0.00718 D89 -2.95464 -0.00000 -0.00011 -0.00021 -0.00032 -2.95496 D90 0.18702 -0.00000 -0.00008 -0.00026 -0.00034 0.18668 D91 0.19527 -0.00000 -0.00013 -0.00021 -0.00034 0.19493 D92 -2.94626 -0.00000 -0.00009 -0.00026 -0.00035 -2.94661 D93 3.14101 0.00000 0.00002 -0.00001 0.00001 3.14102 D94 -0.00140 -0.00000 -0.00001 0.00001 0.00000 -0.00140 D95 -0.00222 0.00000 0.00002 -0.00001 0.00001 -0.00221 D96 3.13855 -0.00000 -0.00002 0.00002 0.00000 3.13856 D97 3.14007 -0.00000 -0.00004 0.00004 -0.00000 3.14007 D98 -0.00070 0.00000 -0.00001 0.00002 0.00001 -0.00069 D99 -0.00202 -0.00000 -0.00001 -0.00001 -0.00002 -0.00204 D100 3.14039 0.00000 0.00002 -0.00003 -0.00001 3.14038 D101 -3.13338 -0.00000 0.00002 -0.00004 -0.00002 -3.13340 D102 0.02134 -0.00000 0.00001 -0.00005 -0.00004 0.02130 D103 0.00815 -0.00000 -0.00001 0.00001 -0.00000 0.00814 D104 -3.12032 -0.00000 -0.00002 -0.00001 -0.00003 -3.12034 D105 3.13511 0.00000 -0.00002 0.00003 0.00001 3.13513 D106 -0.00361 0.00000 -0.00002 0.00004 0.00002 -0.00359 D107 -0.00641 0.00000 0.00001 -0.00001 -0.00000 -0.00641 D108 3.13805 0.00000 0.00001 -0.00000 0.00000 3.13805 D109 -0.00448 -0.00000 0.00001 -0.00001 -0.00000 -0.00449 D110 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D111 3.12415 0.00000 0.00002 0.00001 0.00002 3.12417 D112 -0.01081 0.00000 0.00000 0.00002 0.00002 -0.01079 D113 0.00106 0.00000 -0.00001 0.00002 0.00001 0.00107 D114 -3.13879 -0.00000 0.00000 -0.00001 -0.00001 -3.13880 D115 3.13975 0.00000 -0.00000 0.00001 0.00000 3.13975 D116 -0.00011 -0.00000 0.00001 -0.00002 -0.00001 -0.00012 D117 -0.00098 0.00000 -0.00001 0.00002 0.00001 -0.00097 D118 -3.13939 0.00000 -0.00002 0.00003 0.00001 -3.13938 D119 3.13401 0.00000 0.00001 0.00000 0.00001 3.13402 D120 -0.00440 0.00000 -0.00001 0.00002 0.00001 -0.00439 D121 0.00268 -0.00000 0.00000 -0.00002 -0.00001 0.00267 D122 3.14109 -0.00000 0.00002 -0.00003 -0.00002 3.14108 D123 -3.14064 0.00000 -0.00001 0.00001 0.00000 -3.14063 D124 -0.00223 -0.00000 0.00001 -0.00001 0.00000 -0.00223 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001814 0.000006 NO RMS Displacement 0.000411 0.000004 NO Predicted change in Energy=-2.391003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757926 -1.550138 2.613372 2 9 0 -3.555424 -0.923802 1.740618 3 9 0 -6.938669 -0.987043 -1.491056 4 8 0 -0.783398 0.306652 -1.221842 5 7 0 -2.203843 2.004812 0.784110 6 7 0 1.569234 -1.036987 0.238823 7 7 0 -1.994799 2.742509 -0.325868 8 7 0 -3.830125 3.466093 0.763896 9 7 0 8.696776 0.780573 -1.731119 10 6 0 -1.506608 -0.179465 -0.116624 11 6 0 -0.867550 -1.537770 0.291322 12 6 0 -1.387726 0.834339 1.046800 13 6 0 -2.976202 -0.397544 -0.489729 14 6 0 -0.783488 -2.491301 -0.903223 15 6 0 0.498763 -1.349365 0.899900 16 6 0 -3.934582 -0.764149 0.453326 17 6 0 -3.420199 -0.237941 -1.803033 18 6 0 2.669149 -0.932578 1.066737 19 6 0 -5.269992 -0.968331 0.153120 20 6 0 -4.751964 -0.433809 -2.158053 21 6 0 -3.306873 2.438620 1.412290 22 6 0 2.416328 -1.173330 2.389827 23 6 0 -5.651749 -0.795734 -1.168769 24 6 0 3.973926 -0.574149 0.479492 25 6 0 -2.993812 3.607738 -0.293434 26 6 0 5.158401 -0.668705 1.222396 27 6 0 4.033963 -0.129717 -0.847642 28 6 0 6.375649 -0.319131 0.659856 29 6 0 5.246764 0.220861 -1.421554 30 6 0 6.420960 0.127833 -0.666347 31 6 0 7.681612 0.489305 -1.256068 32 1 0 -1.519491 -1.969139 1.058085 33 1 0 -0.343407 1.144612 1.131522 34 1 0 -1.718730 0.407837 1.993566 35 1 0 -0.125100 -2.073611 -1.665603 36 1 0 -1.773539 -2.651186 -1.336179 37 1 0 -0.383619 -3.455500 -0.582409 38 1 0 -1.026563 1.241449 -1.341988 39 1 0 -2.694952 0.038732 -2.559170 40 1 0 -5.980263 -1.248631 0.920678 41 1 0 -5.093529 -0.310926 -3.178623 42 1 0 -3.674926 1.985723 2.322443 43 1 0 3.095677 -1.142642 3.228740 44 1 0 -3.115435 4.364312 -1.055203 45 1 0 5.135868 -1.029235 2.244974 46 1 0 3.116862 -0.060812 -1.420571 47 1 0 7.290109 -0.395510 1.237096 48 1 0 5.290189 0.567001 -2.448103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445108 0.000000 3 F 8.740765 4.679109 0.000000 4 O 4.531249 4.239613 6.295513 0.000000 5 N 4.975534 3.364291 6.045341 2.987516 0.000000 6 N 2.561255 5.341378 8.682130 3.077952 4.877087 7 N 5.885868 4.488625 6.301514 2.864203 1.349054 8 N 7.045094 4.505621 5.880329 4.817444 2.186446 9 N 9.345168 12.848123 15.736875 9.505665 11.253827 10 C 3.802596 2.863745 5.661143 1.407426 2.463437 11 C 2.834474 3.114817 6.351272 2.387183 3.818168 12 C 3.569832 2.875997 6.369545 2.406326 1.450882 13 C 4.990132 2.363662 4.129323 2.416665 2.826750 14 C 3.953250 4.138911 6.363536 2.816036 5.007947 15 C 1.744552 4.162252 7.820699 2.981295 4.309058 16 C 5.225247 1.351433 3.585365 3.725957 3.282075 17 C 6.219584 3.611947 3.610833 2.754466 3.633562 18 C 2.535002 6.260951 9.942607 4.323583 5.696858 19 C 6.536599 2.337066 2.342679 4.862677 4.317290 20 C 7.373708 4.107485 2.352154 4.144187 4.593050 21 C 5.820256 3.387544 5.775338 4.225146 1.341445 22 C 1.715300 6.012117 10.129754 5.047053 5.833085 23 C 7.480484 3.588246 1.340385 4.991885 4.852303 24 C 3.981037 7.642239 11.096768 5.128594 6.701392 25 C 7.009190 4.998763 6.173185 4.079833 2.086750 26 C 4.698502 8.732948 12.401745 6.498508 7.844898 27 C 4.972789 8.057820 11.024864 4.851537 6.791837 28 C 6.073748 10.007991 13.503466 7.428617 8.889535 29 C 6.290209 9.422744 12.245351 6.034078 7.972388 30 C 6.755894 10.316379 13.431410 7.227955 8.945061 31 C 8.189587 11.715289 14.696512 8.467050 10.206925 32 H 2.789464 2.388222 6.068782 3.304410 4.041743 33 H 3.266572 3.868642 7.410759 2.536552 2.078908 34 H 3.217398 2.282694 6.429312 3.350214 2.061176 35 H 4.400384 4.969057 6.901871 2.509170 5.191898 36 H 4.818670 3.952930 5.428805 3.121259 5.134112 37 H 3.891856 4.676142 7.063116 3.836989 5.915707 38 H 5.159673 4.537170 6.319920 0.973349 2.547352 39 H 6.418883 4.489439 4.494687 2.348247 3.909498 40 H 6.954086 2.580244 2.608339 5.832384 4.986470 41 H 8.326006 5.190407 2.590281 4.773638 5.423669 42 H 5.677775 2.969534 5.833706 4.872593 2.128595 43 H 2.451492 6.819057 11.090031 6.079092 6.630807 44 H 7.965055 5.997863 6.591213 4.683030 3.127510 45 H 4.424188 8.706552 12.639389 6.988643 8.075328 46 H 4.904627 7.433524 10.098345 3.922570 6.118605 47 H 6.774712 10.870060 14.500029 8.468821 9.803156 48 H 7.116334 9.900139 12.364302 6.201609 8.287039 6 7 8 9 10 6 N 0.000000 7 N 5.225494 0.000000 8 N 7.050284 2.253793 0.000000 9 N 7.614858 10.960552 13.052217 0.000000 10 C 3.212862 2.969856 4.411818 10.374840 0.000000 11 C 2.488263 4.469050 5.834280 10.046955 1.555573 12 C 3.591420 2.427729 3.601594 10.460254 1.547736 13 C 4.647651 3.293924 4.150717 11.797772 1.531820 14 C 2.992424 5.403090 6.895784 10.063100 2.546807 15 C 1.296345 4.946088 6.476604 8.869403 2.534462 16 C 5.514747 4.082468 4.242913 12.911590 2.561592 17 C 5.449962 3.618959 4.525156 12.159919 2.551319 18 C 1.380636 6.099018 7.853699 6.862592 4.405050 19 C 6.840107 4.972590 4.702168 14.201395 3.854625 20 C 6.787222 4.587795 4.959517 13.510204 3.842455 21 C 6.101908 2.198881 1.322841 12.518695 3.526032 22 C 2.315810 6.493599 7.948966 7.761699 4.760198 23 C 7.360850 5.157803 5.021621 14.445801 4.320763 24 C 2.460627 6.875645 8.792477 5.387707 5.526968 25 C 6.532852 1.322006 1.355519 12.113201 4.072585 26 C 3.739675 8.074761 9.904564 4.831537 6.815766 27 C 2.842259 6.698350 8.796066 4.832286 5.588809 28 C 4.877932 8.967145 10.885613 3.509094 7.921641 29 C 4.226495 7.745932 9.884211 3.508802 6.889929 30 C 5.071035 8.819153 10.875400 2.595987 7.952544 31 C 6.474986 9.978734 12.060747 1.158045 9.282724 32 H 3.328711 4.933647 5.913317 10.941330 2.140803 33 H 3.035536 2.721094 4.204952 9.489581 2.159649 34 H 3.997167 3.302526 3.914461 11.067745 2.200641 35 H 2.751762 5.337198 7.093518 9.272333 2.809927 36 H 4.032419 5.491961 6.786823 11.025446 2.769111 37 H 3.215161 6.409136 7.848528 10.085506 3.494348 38 H 3.798472 2.055034 4.152559 9.742030 1.936738 39 H 5.212410 3.576068 4.906953 11.445849 2.725033 40 H 7.583180 5.776418 5.184235 15.052082 4.715157 41 H 7.523198 5.202289 5.604063 13.908959 4.717958 42 H 6.401520 3.226314 2.155145 13.074508 3.916464 43 H 3.358690 7.324110 8.676556 7.724718 5.770632 44 H 7.265993 2.101904 2.150977 12.362377 4.910720 45 H 4.092137 8.466504 10.138570 5.636026 7.100827 46 H 2.470154 5.931784 8.091451 5.651532 4.805292 47 H 5.842641 9.924693 11.781150 3.488866 8.902890 48 H 4.861878 7.893527 10.094642 3.487767 7.224226 11 12 13 14 15 11 C 0.000000 12 C 2.543272 0.000000 13 C 2.521224 2.530160 0.000000 14 C 1.530760 3.902253 3.059868 0.000000 15 C 1.507539 2.889461 3.861659 2.489867 0.000000 16 C 3.167242 3.064938 1.393644 3.840921 4.494046 17 C 3.548506 3.660913 1.395484 3.583229 4.888698 18 C 3.670935 4.425001 5.880377 4.269785 2.216331 19 C 4.441268 4.372673 2.449597 4.854278 5.829357 20 C 4.723012 4.816366 2.436791 4.642916 6.144872 21 C 4.797764 2.527929 3.430866 6.002765 5.393907 22 C 3.914127 4.506138 6.162229 4.777034 2.434733 23 C 5.056782 5.074226 2.788943 5.161921 6.512656 24 C 4.940026 5.572521 7.019605 5.312284 3.585312 25 C 5.598141 3.473828 4.010128 6.515800 6.180210 26 C 6.159079 6.718762 8.317251 6.568574 4.720120 27 C 5.225388 5.823489 7.024403 5.365445 4.127842 28 C 7.354239 7.858130 9.422569 7.642957 5.971331 29 C 6.588744 7.105321 8.298668 6.632377 5.513462 30 C 7.537489 8.025560 9.413494 7.669423 6.301402 31 C 8.921414 9.363501 10.722070 8.981450 7.721543 32 H 1.095003 2.806595 2.643416 2.158954 2.117190 33 H 2.859342 1.092726 3.455186 4.189717 2.642503 34 H 2.721679 1.089878 2.897694 4.203698 3.033338 35 H 2.160535 4.172233 3.510081 1.090487 2.737798 36 H 2.170086 4.239850 2.691056 1.092344 3.443566 37 H 2.162240 4.697369 4.010134 1.092015 2.722433 38 H 3.227544 2.449997 2.685839 3.766301 3.750332 39 H 3.734978 3.917250 2.133547 3.577278 4.908338 40 H 5.159412 5.044409 3.426074 5.646000 6.479842 41 H 5.603978 5.735748 3.423555 5.339282 6.999031 42 H 4.941844 2.860810 3.751864 6.229693 5.528663 43 H 4.948911 5.363788 7.158904 5.825798 3.494309 44 H 6.457608 4.456917 4.797335 7.242963 7.037823 45 H 6.333750 6.889544 8.583899 6.862038 4.838848 46 H 4.581214 5.213495 6.172948 4.624679 3.728189 47 H 8.291359 8.766616 10.410527 8.611404 6.866289 48 H 7.060613 7.541908 8.549783 6.973479 6.151369 16 17 18 19 20 16 C 0.000000 17 C 2.373318 0.000000 18 C 6.634298 6.767441 0.000000 19 C 1.383884 2.789577 7.991617 0.000000 20 C 2.756181 1.392121 8.106847 2.428082 0.000000 21 C 3.401670 4.185107 6.870023 4.128760 4.804839 22 C 6.652181 7.247073 1.368374 8.007771 8.521414 23 C 2.362383 2.386052 8.617051 1.386693 1.385383 24 C 7.910833 7.745711 1.475050 9.258073 9.116880 25 C 4.533883 4.153305 7.384691 5.130382 4.785604 26 C 9.125947 9.106655 2.508034 10.487350 10.473679 27 C 8.098933 7.515917 2.484381 9.395125 8.888316 28 C 10.321897 10.101042 3.778890 11.674725 11.479440 29 C 9.422448 8.687477 3.763789 10.700277 10.047168 30 C 10.454021 9.913337 4.266631 11.770789 11.286048 31 C 11.808012 11.139043 5.704556 13.109331 12.500382 32 H 2.765935 3.846522 4.315002 3.985829 4.811409 33 H 4.123088 4.470986 3.659838 5.449132 5.722595 34 H 2.942090 4.210249 4.680728 4.229958 5.210069 35 H 4.551561 3.774421 4.071297 5.567703 4.933491 36 H 3.381323 2.958580 5.335270 4.156344 3.803058 37 H 4.574435 4.589491 4.290013 5.532057 5.540371 38 H 3.962593 2.851429 4.917991 5.012500 4.165461 39 H 3.355060 1.083639 6.547078 3.873179 2.148369 40 H 2.153591 3.872212 8.656417 1.082681 3.413390 41 H 3.839221 2.167396 8.869538 3.400563 1.083204 42 H 3.335088 4.693519 7.095109 3.997078 5.204708 43 H 7.567742 8.282142 2.213665 8.914833 9.544918 44 H 5.408121 4.672565 8.125337 5.877010 5.188109 45 H 9.249505 9.498357 2.735377 10.614212 10.840222 46 H 7.330009 6.550635 2.673411 8.581341 7.912106 47 H 11.258058 11.134536 4.655183 12.619796 12.511595 48 H 9.761487 8.771254 4.633863 10.983671 10.096068 21 22 23 24 25 21 C 0.000000 22 C 6.837893 0.000000 23 C 4.756191 8.826100 0.000000 24 C 7.934540 2.536634 9.768290 0.000000 25 C 2.091492 7.702474 5.217414 8.163024 0.000000 26 C 9.019556 3.022666 11.072179 1.401367 9.329753 27 C 8.098859 3.766574 9.713893 1.400860 7.979056 28 C 10.095671 4.404393 12.174947 2.421949 10.203718 29 C 9.279753 4.947904 10.948742 2.422010 8.980572 30 C 10.212307 5.202913 12.118404 2.791720 10.044239 31 C 11.474614 6.616655 13.395428 4.229662 11.163152 32 H 4.769542 4.230546 4.838523 5.697228 5.924676 33 H 3.245830 3.817371 6.102031 4.692403 3.888719 34 H 2.642755 4.444751 5.188216 5.971855 4.134679 35 H 6.321181 4.869894 5.694179 4.863315 6.510767 36 H 5.984256 5.798462 4.302469 6.375273 6.461464 37 H 6.874946 4.677840 5.930545 5.330855 7.535645 38 H 3.770819 5.622374 5.056923 5.623084 3.250978 39 H 4.680427 7.217121 3.372269 7.354116 4.238004 40 H 4.580886 8.524483 2.163059 9.986764 5.829003 41 H 5.641687 9.388787 2.141533 9.781095 5.299911 42 H 1.081183 6.862035 4.881894 8.273714 3.152406 43 H 7.557617 1.079923 9.796729 2.941577 8.488445 44 H 3.135836 8.551848 5.750815 8.775120 1.080504 45 H 9.165111 2.727205 11.317281 2.161976 9.697254 46 H 7.452290 4.030828 8.802957 2.146698 7.215888 47 H 10.970825 5.068287 13.169664 3.406309 11.141254 48 H 9.608073 5.890110 11.100439 3.406696 9.083686 26 27 28 29 30 26 C 0.000000 27 C 2.416594 0.000000 28 C 1.385765 2.791402 0.000000 29 C 2.790986 1.386782 2.428629 0.000000 30 C 2.407463 2.407687 1.400230 1.399189 0.000000 31 C 3.721608 3.722277 2.455580 2.455186 1.437942 32 H 6.805320 6.152733 8.075541 7.531727 8.391766 33 H 5.793641 4.970149 6.892803 6.214622 7.072683 34 H 7.003469 6.438548 8.235669 7.759904 8.567853 35 H 6.183015 4.663216 7.123601 5.846459 6.978235 36 H 7.650382 6.350083 8.708152 7.585552 8.678793 37 H 6.460459 5.535902 7.554319 6.776504 7.690879 38 H 6.962653 5.266251 7.825313 6.356300 7.560571 39 H 8.745048 6.945214 9.631511 8.024848 9.310777 40 H 11.157831 10.230525 12.393569 11.562508 12.577903 41 H 11.162394 9.422177 12.094463 10.501987 11.793536 42 H 9.288905 8.599505 10.444645 9.835079 10.691657 43 H 2.916311 4.303870 4.246829 5.302033 5.276677 44 H 9.948622 8.447086 10.721788 9.339634 10.442308 45 H 1.084507 3.404057 2.133988 3.875367 3.386157 46 H 3.394509 1.083545 3.874868 2.148447 3.394335 47 H 2.149192 3.875470 1.084101 3.409339 2.156943 48 H 3.875164 2.150580 3.409232 1.084206 2.155497 31 32 33 34 35 31 C 0.000000 32 H 9.800998 0.000000 33 H 8.398271 3.329267 0.000000 34 H 9.946517 2.562194 1.782546 0.000000 35 H 8.226847 3.061652 4.269488 4.699656 0.000000 36 H 9.963383 2.502445 4.747938 4.521929 1.777489 37 H 9.003514 2.488111 4.909197 4.831516 1.774755 38 H 8.741020 4.038713 2.567943 3.507125 3.450650 39 H 10.467769 4.300905 4.513750 4.670830 3.444503 40 H 13.942937 4.520674 6.127496 4.696343 6.453865 41 H 12.943756 5.785595 6.577203 6.217510 5.484668 42 H 12.000665 4.678187 3.636588 2.534677 6.707009 43 H 6.618728 5.166684 4.632187 5.206549 5.932512 44 H 11.473110 6.864811 4.778323 5.186471 7.124714 45 H 4.587382 6.825389 5.998987 7.008131 6.637855 46 H 4.600722 5.592961 4.465388 5.937922 3.823835 47 H 2.674330 8.950833 7.788048 9.076166 8.137997 48 H 2.673180 8.068277 6.699609 8.299319 6.075400 36 37 38 39 40 36 H 0.000000 37 H 1.773970 0.000000 38 H 3.963662 4.801215 0.000000 39 H 3.095217 4.632440 2.389891 0.000000 40 H 4.975650 6.200965 5.988263 4.955796 0.000000 41 H 4.460241 6.229922 4.724755 2.501830 4.297657 42 H 6.204975 6.991264 4.582120 5.346144 4.211955 43 H 6.842767 5.655057 6.600629 8.272057 9.365419 44 H 7.148206 8.296735 3.768011 4.598844 6.604277 45 H 7.949547 6.659249 7.483172 9.248897 11.196887 46 H 5.534725 4.947705 4.343965 5.923132 9.468371 47 H 9.688113 8.459328 8.859929 10.691194 13.301530 48 H 7.841515 7.200932 6.448234 8.003367 11.902449 41 42 43 44 45 41 H 0.000000 42 H 6.127704 0.000000 43 H 10.431162 7.513262 0.000000 44 H 5.502693 4.168838 9.341126 0.000000 45 H 11.600515 9.312683 2.267827 10.395457 0.000000 46 H 8.400227 8.020402 4.773563 7.652238 4.295399 47 H 13.147631 11.272987 4.702990 11.669871 2.461337 48 H 10.446340 10.253983 6.321813 9.328143 4.959512 46 47 48 46 H 0.000000 47 H 4.958952 0.000000 48 H 2.484617 4.301953 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894247 0.0617416 0.0598208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6916052846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000002 -0.000001 -0.000042 Rot= 1.000000 -0.000010 0.000001 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 112. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3070 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3687 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233967 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003607 -0.000004436 0.000003884 2 9 -0.000001887 -0.000002194 0.000002366 3 9 -0.000001622 0.000002292 -0.000000667 4 8 -0.000004442 -0.000002495 0.000003438 5 7 -0.000014888 -0.000006519 0.000000303 6 7 -0.000010146 0.000001172 0.000004301 7 7 -0.000003248 0.000012957 0.000010115 8 7 0.000002366 -0.000010624 0.000004721 9 7 -0.000001729 -0.000003811 -0.000000504 10 6 0.000001575 0.000000704 -0.000004446 11 6 0.000002723 0.000001052 0.000000403 12 6 0.000003920 -0.000004887 -0.000003801 13 6 -0.000000559 -0.000003129 0.000008927 14 6 0.000000922 0.000004573 -0.000000546 15 6 0.000000678 0.000002669 -0.000017374 16 6 0.000008702 -0.000000162 -0.000007373 17 6 -0.000002919 0.000003488 0.000000544 18 6 0.000013299 0.000000303 0.000004563 19 6 -0.000008929 -0.000000340 -0.000006239 20 6 0.000004079 0.000002709 -0.000000315 21 6 0.000006776 0.000008033 0.000015373 22 6 -0.000004389 -0.000002453 -0.000007618 23 6 -0.000000017 -0.000001922 0.000009225 24 6 -0.000001866 -0.000003766 -0.000003684 25 6 0.000007450 -0.000000981 -0.000006784 26 6 -0.000006023 0.000002014 -0.000005307 27 6 0.000001004 -0.000002317 0.000006695 28 6 0.000001821 0.000001125 -0.000008991 29 6 0.000001830 0.000002403 -0.000001487 30 6 -0.000001438 -0.000005799 0.000003124 31 6 0.000003828 0.000015414 -0.000002905 32 1 0.000000716 -0.000002804 -0.000001716 33 1 0.000001061 0.000000450 0.000003220 34 1 -0.000000438 -0.000003522 0.000000528 35 1 -0.000000905 0.000001378 -0.000002560 36 1 -0.000001361 0.000000602 -0.000003873 37 1 0.000000973 -0.000000810 -0.000004449 38 1 0.000002972 0.000001900 0.000002805 39 1 -0.000001173 0.000002449 0.000000034 40 1 0.000001487 -0.000001305 -0.000000545 41 1 -0.000000940 0.000003330 0.000002072 42 1 0.000000049 -0.000006010 0.000003871 43 1 -0.000000316 -0.000004878 -0.000001591 44 1 -0.000001641 0.000001633 0.000006128 45 1 0.000001043 -0.000001454 -0.000000987 46 1 -0.000002272 0.000002122 -0.000000874 47 1 -0.000000335 -0.000000877 -0.000003064 48 1 0.000000606 0.000002720 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017374 RMS 0.000004855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010327 RMS 0.000002528 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= -1.96D-08 DEPred=-2.39D-08 R= 8.19D-01 Trust test= 8.19D-01 RLast= 1.41D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00243 0.00400 0.00485 0.00730 0.00764 Eigenvalues --- 0.00961 0.01037 0.01321 0.01468 0.01534 Eigenvalues --- 0.01681 0.01718 0.01786 0.01835 0.02044 Eigenvalues --- 0.02090 0.02105 0.02150 0.02153 0.02175 Eigenvalues --- 0.02183 0.02185 0.02194 0.02202 0.02208 Eigenvalues --- 0.02214 0.02236 0.02243 0.02273 0.02279 Eigenvalues --- 0.02289 0.02401 0.02465 0.02499 0.02575 Eigenvalues --- 0.02789 0.03419 0.03987 0.04893 0.05032 Eigenvalues --- 0.05463 0.05644 0.05715 0.05829 0.06589 Eigenvalues --- 0.07142 0.07813 0.08469 0.09251 0.12555 Eigenvalues --- 0.14796 0.15734 0.15906 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16007 0.16028 0.16061 0.16167 0.16932 Eigenvalues --- 0.17403 0.19272 0.20413 0.21947 0.22072 Eigenvalues --- 0.22637 0.22772 0.23486 0.23893 0.24098 Eigenvalues --- 0.24188 0.24491 0.24688 0.24970 0.24990 Eigenvalues --- 0.25039 0.25213 0.25668 0.26003 0.27064 Eigenvalues --- 0.27966 0.28664 0.29289 0.29657 0.30482 Eigenvalues --- 0.31520 0.32607 0.32906 0.33913 0.34376 Eigenvalues --- 0.34481 0.34569 0.34606 0.34870 0.35245 Eigenvalues --- 0.35383 0.35467 0.35480 0.35526 0.35584 Eigenvalues --- 0.35638 0.35720 0.35886 0.36058 0.36129 Eigenvalues --- 0.36620 0.39607 0.39870 0.41889 0.42528 Eigenvalues --- 0.43024 0.43609 0.44862 0.45730 0.46473 Eigenvalues --- 0.46673 0.47038 0.47220 0.47545 0.47640 Eigenvalues --- 0.48181 0.48304 0.49261 0.50117 0.52472 Eigenvalues --- 0.52863 0.53356 0.54860 0.56708 0.60908 Eigenvalues --- 0.62286 0.65765 1.29419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.95578134D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22955 -0.06669 -0.12875 -0.03411 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030768 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00001 0.00003 0.00004 3.29676 R2 3.24145 -0.00000 -0.00001 -0.00000 -0.00001 3.24144 R3 2.55384 0.00000 -0.00000 0.00001 0.00001 2.55384 R4 2.53296 0.00000 -0.00000 -0.00001 -0.00001 2.53295 R5 2.65965 -0.00000 0.00000 -0.00002 -0.00002 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00001 0.00001 0.00000 2.54934 R8 2.74177 0.00000 0.00000 -0.00000 0.00000 2.74177 R9 2.53496 -0.00000 0.00001 -0.00000 0.00000 2.53497 R10 2.44974 -0.00001 0.00001 -0.00002 -0.00001 2.44973 R11 2.60902 0.00001 0.00001 0.00001 0.00002 2.60904 R12 2.49823 -0.00001 0.00000 -0.00002 -0.00001 2.49822 R13 2.49981 -0.00000 0.00001 -0.00001 -0.00000 2.49981 R14 2.56156 0.00000 0.00000 0.00001 0.00002 2.56157 R15 2.18839 -0.00000 0.00001 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00001 0.00001 0.00002 2.93962 R17 2.92480 0.00000 0.00001 -0.00001 -0.00000 2.92480 R18 2.89472 0.00000 -0.00001 -0.00000 -0.00001 2.89471 R19 2.89272 -0.00000 -0.00001 -0.00000 -0.00001 2.89270 R20 2.84884 -0.00000 0.00000 -0.00001 -0.00001 2.84883 R21 2.06926 0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63361 -0.00000 -0.00000 -0.00000 -0.00001 2.63360 R25 2.63708 0.00000 0.00001 0.00000 0.00001 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06423 0.00000 -0.00001 0.00001 0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61516 0.00001 -0.00001 0.00001 0.00001 2.61517 R30 2.63073 -0.00000 -0.00000 -0.00001 -0.00001 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00001 -0.00001 2.58584 R33 2.78744 -0.00000 0.00000 -0.00001 -0.00001 2.78743 R34 2.62047 -0.00001 0.00001 -0.00001 -0.00001 2.62046 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61799 0.00000 0.00000 0.00000 0.00001 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00001 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00001 -0.00001 -0.00000 2.64820 R41 2.64724 -0.00001 0.00001 -0.00001 -0.00001 2.64723 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00001 0.00001 2.61873 R44 2.04942 0.00000 -0.00001 0.00000 -0.00000 2.04942 R45 2.62064 0.00000 -0.00000 0.00001 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00001 0.00000 2.04760 R47 2.64605 -0.00001 0.00000 -0.00002 -0.00001 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00001 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00001 2.04885 R51 2.71732 0.00000 -0.00001 0.00001 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00001 1.56113 A2 1.87577 0.00000 -0.00003 0.00003 -0.00000 1.87577 A3 2.09780 -0.00000 0.00001 -0.00001 0.00000 2.09780 A4 1.91333 0.00000 -0.00000 0.00001 0.00000 1.91333 A5 2.26351 -0.00000 0.00000 0.00001 0.00002 2.26352 A6 1.95011 0.00000 -0.00001 0.00002 0.00001 1.95012 A7 1.79323 0.00000 -0.00000 0.00002 0.00002 1.79325 A8 1.79205 0.00001 -0.00002 0.00005 0.00002 1.79207 A9 1.87175 -0.00000 -0.00000 -0.00001 -0.00002 1.87173 A10 1.90136 0.00000 -0.00001 -0.00002 -0.00003 1.90133 A11 1.92931 0.00000 0.00001 -0.00002 -0.00001 1.92930 A12 1.92120 -0.00000 0.00000 0.00000 0.00001 1.92120 A13 1.91102 0.00000 -0.00002 0.00002 0.00001 1.91103 A14 1.92840 0.00000 0.00001 0.00002 0.00004 1.92844 A15 1.94103 0.00000 0.00001 -0.00001 0.00000 1.94103 A16 1.94881 -0.00000 -0.00000 -0.00002 -0.00002 1.94879 A17 1.85775 0.00000 -0.00002 0.00002 0.00000 1.85775 A18 1.92101 0.00000 -0.00001 0.00000 -0.00000 1.92101 A19 1.91107 -0.00000 0.00000 0.00000 0.00001 1.91107 A20 1.88195 -0.00000 0.00001 -0.00000 0.00001 1.88196 A21 1.92743 0.00001 -0.00001 0.00002 0.00001 1.92744 A22 1.89922 -0.00000 0.00001 -0.00002 -0.00001 1.89921 A23 1.87774 -0.00000 -0.00000 0.00001 0.00001 1.87775 A24 1.89408 -0.00000 -0.00002 0.00000 -0.00002 1.89406 A25 1.95339 -0.00000 0.00003 -0.00001 0.00002 1.95341 A26 1.91136 0.00000 -0.00000 -0.00000 -0.00001 1.91135 A27 2.13220 0.00001 -0.00001 0.00005 0.00004 2.13224 A28 2.11553 -0.00000 0.00001 -0.00004 -0.00002 2.11550 A29 2.03546 -0.00000 0.00000 -0.00001 -0.00001 2.03545 A30 1.91785 0.00000 0.00001 -0.00001 0.00001 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91862 0.00000 -0.00001 0.00001 -0.00000 1.91862 A33 1.90306 -0.00000 0.00000 -0.00000 0.00000 1.90306 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001852 0.000006 NO RMS Displacement 0.000308 0.000004 NO Predicted change in Energy=-8.464445D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757896 -1.550194 2.613358 2 9 0 -3.555632 -0.923734 1.740571 3 9 0 -6.938618 -0.986960 -1.491364 4 8 0 -0.783397 0.306701 -1.221744 5 7 0 -2.203841 2.004752 0.784295 6 7 0 1.569215 -1.037013 0.238812 7 7 0 -1.994888 2.742458 -0.325694 8 7 0 -3.829990 3.466166 0.764328 9 7 0 8.696751 0.780258 -1.731338 10 6 0 -1.506628 -0.179484 -0.116580 11 6 0 -0.867560 -1.537823 0.291272 12 6 0 -1.387721 0.834257 1.046895 13 6 0 -2.976205 -0.397535 -0.489743 14 6 0 -0.783466 -2.491257 -0.903339 15 6 0 0.498745 -1.349426 0.899863 16 6 0 -3.934668 -0.764102 0.453237 17 6 0 -3.420107 -0.237961 -1.803087 18 6 0 2.669132 -0.932589 1.066740 19 6 0 -5.270065 -0.968262 0.152939 20 6 0 -4.751844 -0.433814 -2.158199 21 6 0 -3.306701 2.438689 1.412686 22 6 0 2.416283 -1.173344 2.389820 23 6 0 -5.651721 -0.795695 -1.168979 24 6 0 3.973900 -0.574146 0.479491 25 6 0 -2.993838 3.607745 -0.293150 26 6 0 5.158325 -0.668171 1.222538 27 6 0 4.033980 -0.130224 -0.847807 28 6 0 6.375565 -0.318597 0.659965 29 6 0 5.246767 0.220355 -1.421752 30 6 0 6.420913 0.127846 -0.666406 31 6 0 7.681553 0.489342 -1.256143 32 1 0 -1.519501 -1.969255 1.057996 33 1 0 -0.343398 1.144532 1.131583 34 1 0 -1.718675 0.407714 1.993658 35 1 0 -0.125140 -2.073467 -1.665716 36 1 0 -1.773520 -2.651199 -1.336269 37 1 0 -0.383503 -3.455446 -0.582604 38 1 0 -1.026611 1.241485 -1.341878 39 1 0 -2.694805 0.038668 -2.559187 40 1 0 -5.980405 -1.248519 0.920447 41 1 0 -5.093331 -0.310955 -3.178798 42 1 0 -3.674629 1.985820 2.322904 43 1 0 3.095613 -1.142685 3.228749 44 1 0 -3.115526 4.364317 -1.054913 45 1 0 5.135772 -1.028255 2.245270 46 1 0 3.116911 -0.061713 -1.420836 47 1 0 7.289985 -0.394562 1.237318 48 1 0 5.290227 0.566096 -2.448431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445304 0.000000 3 F 8.740841 4.679102 0.000000 4 O 4.531186 4.239642 6.295475 0.000000 5 N 4.975439 3.364198 6.045418 2.987512 0.000000 6 N 2.561261 5.341551 8.682122 3.077917 4.877072 7 N 5.885806 4.488467 6.301414 2.864180 1.349055 8 N 7.044961 4.505502 5.880651 4.817513 2.186434 9 N 9.345202 12.848293 15.736754 9.505638 11.253919 10 C 3.802562 2.863797 5.661146 1.407418 2.463446 11 C 2.834491 3.115013 6.351299 2.387167 3.818187 12 C 3.569747 2.876031 6.369619 2.406293 1.450884 13 C 4.990127 2.363667 4.129333 2.416646 2.826782 14 C 3.953297 4.139117 6.363535 2.816017 5.007961 15 C 1.744572 4.162448 7.820724 2.981252 4.309041 16 C 5.225345 1.351436 3.585367 3.725948 3.282059 17 C 6.219538 3.611947 3.610830 2.754425 3.633677 18 C 2.535012 6.261135 9.942621 4.323535 5.696806 19 C 6.536713 2.337058 2.342680 4.862661 4.317308 20 C 7.373689 4.107475 2.352153 4.144138 4.593168 21 C 5.820116 3.387531 5.775760 4.225241 1.341446 22 C 1.715294 6.012287 10.129783 5.046968 5.832971 23 C 7.480543 3.588239 1.340380 4.991857 4.852387 24 C 3.981047 7.642406 11.096744 5.128544 6.701350 25 C 7.009110 4.998593 6.173194 4.079856 2.086761 26 C 4.698523 8.733082 12.401731 6.498381 7.844620 27 C 4.972796 8.058012 11.024793 4.851582 6.792075 28 C 6.073777 10.008125 13.503421 7.428496 8.889297 29 C 6.290224 9.422921 12.245246 6.034097 7.972595 30 C 6.755918 10.316531 13.431323 7.227896 8.945037 31 C 8.189613 11.715434 14.696401 8.466990 10.206902 32 H 2.789498 2.388483 6.068853 3.304397 4.041777 33 H 3.266505 3.868725 7.410805 2.536476 2.078902 34 H 3.217272 2.282809 6.429487 3.350188 2.061182 35 H 4.400459 4.969200 6.901767 2.509106 5.191861 36 H 4.818696 3.953100 5.428811 3.121319 5.134184 37 H 3.891908 4.676442 7.063201 3.836947 5.915725 38 H 5.159634 4.537137 6.319822 0.973348 2.547363 39 H 6.418788 4.489450 4.494676 2.348206 3.909655 40 H 6.954255 2.580235 2.608336 5.832374 4.986456 41 H 8.325962 5.190396 2.590270 4.773583 5.423814 42 H 5.677591 2.969643 5.834354 4.872699 2.128590 43 H 2.451467 6.819214 11.090064 6.079007 6.630680 44 H 7.964988 5.997658 6.591107 4.683044 3.127523 45 H 4.424218 8.706672 12.639424 6.988480 8.074868 46 H 4.904614 7.433734 10.098253 3.922724 6.119091 47 H 6.774744 10.870174 14.499992 8.468663 9.802788 48 H 7.116348 9.900331 12.364167 6.201690 8.287419 6 7 8 9 10 6 N 0.000000 7 N 5.225505 0.000000 8 N 7.050263 2.253775 0.000000 9 N 7.614837 10.960712 13.052267 0.000000 10 C 3.212860 2.969827 4.411890 10.374849 0.000000 11 C 2.488259 4.469040 5.834353 10.046914 1.555582 12 C 3.591396 2.427732 3.601592 10.460309 1.547735 13 C 4.647641 3.293850 4.150883 11.797739 1.531814 14 C 2.992398 5.403054 6.895891 10.062948 2.546812 15 C 1.296340 4.946081 6.476592 8.869390 2.534451 16 C 5.514815 4.082333 4.242983 12.911629 2.561611 17 C 5.449878 3.618955 4.525504 12.159777 2.551299 18 C 1.380647 6.099010 7.853603 6.862600 4.405040 19 C 6.840164 4.972456 4.702315 14.201400 3.854643 20 C 6.787142 4.587764 4.959922 13.510029 3.842437 21 C 6.101889 2.198885 1.322841 12.518712 3.526152 22 C 2.315803 6.493532 7.948787 7.761751 4.760150 23 C 7.360844 5.157721 5.021936 14.445710 4.320770 24 C 2.460626 6.875654 8.792380 5.387718 5.526956 25 C 6.532856 1.321999 1.355527 12.113337 4.072600 26 C 3.739716 8.074520 9.904166 4.831541 6.815691 27 C 2.842195 6.698668 8.796307 4.832292 5.588868 28 C 4.877960 8.966943 10.885250 3.509091 7.921574 29 C 4.226445 7.746219 9.884419 3.508807 6.889970 30 C 5.071025 8.819184 10.875311 2.595989 7.952526 31 C 6.474977 9.978766 12.060655 1.158046 9.282704 32 H 3.328709 4.933643 5.913409 10.941298 2.140812 33 H 3.035501 2.721111 4.204900 9.489642 2.159637 34 H 3.997116 3.302532 3.914464 11.067768 2.200652 35 H 2.751782 5.337110 7.093558 9.272206 2.809894 36 H 4.032413 5.491976 6.787027 11.025314 2.769160 37 H 3.215065 6.409101 7.848644 10.085226 3.494354 38 H 3.798479 2.055021 4.152619 9.742083 1.936730 39 H 5.212269 3.576150 4.907356 11.445647 2.725011 40 H 7.583279 5.776254 5.184296 15.052136 4.715182 41 H 7.523081 5.202296 5.604545 13.908712 4.717934 42 H 6.401473 3.226315 2.155162 13.074452 3.916613 43 H 3.358688 7.324043 8.676339 7.724825 5.770581 44 H 7.266009 2.101907 2.150992 12.362560 4.910717 45 H 4.092222 8.466077 10.137943 5.636019 7.100720 46 H 2.470021 5.932385 8.091990 5.651544 4.805420 47 H 5.842685 9.924352 11.780610 3.488855 8.902791 48 H 4.861807 7.894015 10.095077 3.487763 7.224310 11 12 13 14 15 11 C 0.000000 12 C 2.543285 0.000000 13 C 2.521235 2.530187 0.000000 14 C 1.530753 3.902254 3.059876 0.000000 15 C 1.507536 2.889437 3.861655 2.489856 0.000000 16 C 3.167338 3.064983 1.393641 3.841021 4.494133 17 C 3.548447 3.660961 1.395488 3.583123 4.888629 18 C 3.670946 4.424952 5.880370 4.269788 2.216344 19 C 4.441350 4.372736 2.449605 4.854360 5.829438 20 C 4.722966 4.816425 2.436792 4.642819 6.144817 21 C 4.797877 2.527941 3.431126 6.002921 5.393906 22 C 3.914125 4.506037 6.162199 4.777048 2.434734 23 C 5.056806 5.074301 2.788957 5.161918 6.512676 24 C 4.940023 5.572480 7.019584 5.312256 3.585314 25 C 5.598167 3.473840 4.010140 6.515820 6.180207 26 C 6.159126 6.718547 8.317195 6.568705 4.720161 27 C 5.225315 5.823655 7.024411 5.365198 4.127795 28 C 7.354270 7.857951 9.422508 7.643042 5.971363 29 C 6.588674 7.105457 8.298656 6.632142 5.513422 30 C 7.537469 8.025534 9.413451 7.669350 6.301398 31 C 8.921390 9.363476 10.722020 8.981369 7.721539 32 H 1.095001 2.806630 2.643442 2.158951 2.117194 33 H 2.859352 1.092727 3.455190 4.189694 2.642485 34 H 2.721696 1.089876 2.897773 4.203718 3.033295 35 H 2.160533 4.172197 3.510019 1.090487 2.737821 36 H 2.170083 4.239896 2.691108 1.092344 3.443557 37 H 2.162232 4.697369 4.010180 1.092017 2.722386 38 H 3.227542 2.449994 2.685784 3.766272 3.750325 39 H 3.734871 3.917302 2.133555 3.577090 4.908217 40 H 5.159530 5.044471 3.426081 5.646129 6.479968 41 H 5.603904 5.735812 3.423556 5.339136 6.998944 42 H 4.941986 2.860812 3.752220 6.229903 5.528649 43 H 4.948904 5.363682 7.158869 5.825810 3.494307 44 H 6.457616 4.456929 4.797297 7.242953 7.037823 45 H 6.333858 6.889196 8.583838 6.862324 4.838935 46 H 4.581071 5.213844 6.172987 4.624222 3.728088 47 H 8.291416 8.766347 10.410446 8.611571 6.866337 48 H 7.060509 7.542162 8.549792 6.973125 6.151309 16 17 18 19 20 16 C 0.000000 17 C 2.373309 0.000000 18 C 6.634376 6.767366 0.000000 19 C 1.383887 2.789574 7.991692 0.000000 20 C 2.756168 1.392115 8.106780 2.428075 0.000000 21 C 3.401875 4.185512 6.869918 4.129053 4.805302 22 C 6.652249 7.246990 1.368370 8.007849 8.521351 23 C 2.362382 2.386056 8.617062 1.386689 1.385386 24 C 7.910892 7.745613 1.475046 9.258123 9.116781 25 C 4.533795 4.153441 7.384657 5.130307 4.785728 26 C 9.125983 9.106535 2.508042 10.487393 10.473574 27 C 8.099004 7.515822 2.484369 9.395161 8.888194 28 C 10.321924 10.100907 3.778901 11.674752 11.479309 29 C 9.422499 8.687357 3.763784 10.700290 10.047014 30 C 10.454054 9.913201 4.266636 11.770801 11.285894 31 C 11.808035 11.138894 5.704562 13.109329 12.500211 32 H 2.766073 3.846489 4.315020 3.985956 4.811396 33 H 4.123137 4.470986 3.659778 5.449191 5.722607 34 H 2.942223 4.210349 4.680645 4.230122 5.210201 35 H 4.551583 3.774223 4.071348 5.567696 4.933294 36 H 3.381424 2.958527 5.335281 4.156422 3.802996 37 H 4.574612 4.589417 4.289956 5.532232 5.540321 38 H 3.962526 2.851368 4.917982 5.012421 4.165377 39 H 3.355056 1.083639 6.546946 3.873177 2.148358 40 H 2.153598 3.872208 8.656541 1.082680 3.413381 41 H 3.839208 2.167392 8.869434 3.400553 1.083204 42 H 3.335468 4.694016 7.094953 3.997595 5.205315 43 H 7.567804 8.282060 2.213665 8.914909 9.544857 44 H 5.407974 4.672632 8.125323 5.876848 5.188144 45 H 9.249543 9.498254 2.735398 10.614278 10.840150 46 H 7.330093 6.550556 2.673380 8.581373 7.911982 47 H 11.258072 11.134390 4.655196 12.619820 12.511463 48 H 9.761547 8.771140 4.633856 10.983677 10.095902 21 22 23 24 25 21 C 0.000000 22 C 6.837699 0.000000 23 C 4.756611 8.826118 0.000000 24 C 7.934430 2.536644 9.768270 0.000000 25 C 2.091519 7.702373 5.217443 8.162999 0.000000 26 C 9.019169 3.022671 11.072159 1.401365 9.329444 27 C 8.099058 3.766599 9.713846 1.400855 7.979366 28 C 10.095320 4.404418 12.174903 2.421956 10.203445 29 C 9.279917 4.947940 10.948666 2.422013 8.980853 30 C 10.212204 5.202948 12.118334 2.791729 10.044230 31 C 11.474508 6.616693 13.395339 4.229671 11.163143 32 H 4.769681 4.230559 4.838585 5.697231 5.924710 33 H 3.245771 3.817270 6.102078 4.692349 3.888716 34 H 2.642766 4.444611 5.188383 5.971780 4.134698 35 H 6.321269 4.869951 5.694080 4.863332 6.510724 36 H 5.984510 5.798469 4.302478 6.375262 6.461552 37 H 6.875107 4.677830 5.930618 5.330749 7.535668 38 H 3.770906 5.622321 5.056841 5.623078 3.251000 39 H 4.680843 7.216984 3.372269 7.353960 4.238237 40 H 4.581102 8.524616 2.163049 9.986862 5.828868 41 H 5.642191 9.388692 2.141529 9.780952 5.300099 42 H 1.081184 6.861779 4.882516 8.273548 3.152437 43 H 7.557378 1.079922 9.796748 2.941606 8.488332 44 H 3.135862 8.551770 5.750741 8.775122 1.080505 45 H 9.164511 2.727190 11.317296 2.161976 9.696733 46 H 7.452761 4.030843 8.802901 2.146686 7.216498 47 H 10.970315 5.068306 13.169621 3.406313 11.140817 48 H 9.608435 5.890151 11.100347 3.406699 9.084195 26 27 28 29 30 26 C 0.000000 27 C 2.416581 0.000000 28 C 1.385771 2.791394 0.000000 29 C 2.790980 1.386785 2.428622 0.000000 30 C 2.407463 2.407688 1.400224 1.399188 0.000000 31 C 3.721608 3.722283 2.455573 2.455191 1.437943 32 H 6.805384 6.152663 8.075590 7.531661 8.391756 33 H 5.793369 4.970355 6.892578 6.214786 7.072647 34 H 7.003234 6.438659 8.235471 7.759994 8.567798 35 H 6.183193 4.662987 7.123729 5.846240 6.978196 36 H 7.650514 6.349879 8.708247 7.585351 8.678741 37 H 6.460596 5.535484 7.554389 6.776106 7.690714 38 H 6.962503 5.266428 7.825179 6.356442 7.560560 39 H 8.744868 6.945062 9.631312 8.024669 9.310579 40 H 11.157929 10.230602 12.393651 11.562563 12.577964 41 H 11.162250 9.421995 12.094285 10.501768 11.793324 42 H 9.288464 8.599634 10.444238 9.835173 10.691493 43 H 2.916304 4.303942 4.246864 5.302122 5.276751 44 H 9.948332 8.447438 10.721533 9.339963 10.442332 45 H 1.084505 3.404046 2.133985 3.875358 3.386151 46 H 3.394494 1.083546 3.874861 2.148453 3.394338 47 H 2.149198 3.875460 1.084099 3.409328 2.156933 48 H 3.875155 2.150586 3.409218 1.084203 2.155488 31 32 33 34 35 31 C 0.000000 32 H 9.800986 0.000000 33 H 8.398235 3.329309 0.000000 34 H 9.946464 2.562248 1.782543 0.000000 35 H 8.226797 3.061652 4.269430 4.699642 0.000000 36 H 9.963323 2.502415 4.747959 4.521988 1.777489 37 H 9.003339 2.488137 4.909158 4.831544 1.774753 38 H 8.741006 4.038711 2.567915 3.507125 3.450569 39 H 10.467560 4.300826 4.513738 4.670912 3.444210 40 H 13.942984 4.520846 6.127570 4.696513 6.453906 41 H 12.943521 5.785555 6.577210 6.217644 5.484413 42 H 12.000495 4.678374 3.636497 2.534675 6.707144 43 H 6.618807 5.166688 4.632091 5.206396 5.932571 44 H 11.473135 6.864824 4.778333 5.186489 7.124643 45 H 4.587373 6.825522 5.998551 7.007764 6.638183 46 H 4.600733 5.592820 4.465827 5.938183 3.823351 47 H 2.674314 8.950913 7.787716 9.075882 8.138206 48 H 2.673178 8.068174 6.699913 8.299515 6.075042 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801171 0.000000 39 H 3.095105 4.632259 2.389870 0.000000 40 H 4.975757 6.201210 5.988181 4.955792 0.000000 41 H 4.460135 6.229810 4.724676 2.501816 4.297643 42 H 6.205297 6.991485 4.582212 5.346613 4.212415 43 H 6.842768 5.655044 6.600578 8.271925 9.365552 44 H 7.148258 8.296728 3.768022 4.599030 6.604052 45 H 7.949823 6.659618 7.482935 9.248733 11.197011 46 H 5.534338 4.947014 4.344345 5.923002 9.468435 47 H 9.688286 8.459523 8.859721 10.690985 13.301612 48 H 7.841200 7.200369 6.448492 8.003198 11.902492 41 42 43 44 45 41 H 0.000000 42 H 6.128345 0.000000 43 H 10.431072 7.512941 0.000000 44 H 5.502796 4.168871 9.341042 0.000000 45 H 11.600413 9.312027 2.267724 10.394948 0.000000 46 H 8.400037 8.020785 4.773635 7.652901 4.295386 47 H 13.147455 11.272421 4.703003 11.669442 2.461335 48 H 10.446097 10.254263 6.321917 9.328722 4.959501 46 47 48 46 H 0.000000 47 H 4.958943 0.000000 48 H 2.484633 4.301934 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894141 0.0617410 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6858064386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000019 -0.000005 -0.000002 Rot= 1.000000 -0.000010 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2579 213. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233968 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000307 -0.000004916 -0.000003605 2 9 0.000002914 -0.000001718 -0.000000851 3 9 -0.000004285 0.000000702 -0.000000963 4 8 -0.000000616 -0.000001930 -0.000004006 5 7 -0.000008517 0.000002328 0.000004894 6 7 -0.000004898 -0.000001816 0.000005369 7 7 -0.000000270 -0.000000321 0.000001652 8 7 -0.000000510 -0.000001710 0.000006722 9 7 -0.000006544 0.000010398 0.000006156 10 6 0.000004795 -0.000000497 -0.000000729 11 6 0.000001461 0.000007173 0.000000987 12 6 0.000004598 -0.000003632 -0.000002471 13 6 -0.000005007 -0.000002961 0.000004769 14 6 0.000000148 0.000000742 -0.000002044 15 6 0.000002905 0.000004242 -0.000007975 16 6 0.000007922 0.000000014 0.000000471 17 6 -0.000000970 0.000002406 -0.000000013 18 6 0.000004152 0.000001606 0.000000383 19 6 -0.000008043 -0.000000316 -0.000007603 20 6 -0.000001114 0.000001424 -0.000001228 21 6 0.000004235 0.000001532 -0.000000746 22 6 -0.000000524 -0.000003417 -0.000003001 23 6 0.000005252 0.000001521 0.000007746 24 6 0.000000196 -0.000002821 -0.000002021 25 6 0.000002911 -0.000003829 0.000010547 26 6 -0.000000227 0.000001287 -0.000006057 27 6 0.000001072 -0.000000900 -0.000000330 28 6 -0.000004493 -0.000000185 -0.000003352 29 6 0.000000712 0.000002406 0.000000899 30 6 -0.000002550 0.000008618 0.000004501 31 6 0.000009443 -0.000012909 -0.000015042 32 1 -0.000001371 -0.000003301 0.000000712 33 1 0.000000901 -0.000001337 0.000003737 34 1 -0.000002654 -0.000004023 0.000001603 35 1 -0.000000728 0.000001748 -0.000002306 36 1 -0.000001167 0.000000960 -0.000003828 37 1 0.000000071 -0.000000146 -0.000004894 38 1 0.000002618 0.000003256 0.000002991 39 1 -0.000001312 0.000002839 0.000001357 40 1 0.000002086 -0.000001605 0.000001014 41 1 -0.000000491 0.000003697 0.000001431 42 1 -0.000001575 -0.000003691 0.000002901 43 1 0.000001104 -0.000004477 -0.000001723 44 1 -0.000001795 0.000001018 0.000007149 45 1 0.000001127 -0.000002522 0.000000142 46 1 -0.000000394 0.000002131 -0.000001464 47 1 0.000000377 -0.000000890 -0.000001184 48 1 -0.000000637 0.000003821 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015042 RMS 0.000003925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017955 RMS 0.000002225 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= -5.09D-09 DEPred=-8.46D-09 R= 6.01D-01 Trust test= 6.01D-01 RLast= 1.20D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00173 0.00375 0.00474 0.00644 0.00740 Eigenvalues --- 0.00945 0.01020 0.01331 0.01413 0.01522 Eigenvalues --- 0.01690 0.01729 0.01794 0.02031 0.02086 Eigenvalues --- 0.02097 0.02148 0.02152 0.02172 0.02181 Eigenvalues --- 0.02184 0.02193 0.02201 0.02208 0.02213 Eigenvalues --- 0.02236 0.02242 0.02273 0.02279 0.02288 Eigenvalues --- 0.02393 0.02423 0.02497 0.02571 0.02718 Eigenvalues --- 0.02791 0.03940 0.04749 0.04893 0.05230 Eigenvalues --- 0.05515 0.05645 0.05716 0.05845 0.07131 Eigenvalues --- 0.07247 0.07816 0.08505 0.09243 0.12543 Eigenvalues --- 0.14834 0.15728 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16053 0.16098 0.16169 0.16954 Eigenvalues --- 0.17453 0.19201 0.20329 0.21991 0.22078 Eigenvalues --- 0.22630 0.22749 0.23467 0.23901 0.24121 Eigenvalues --- 0.24226 0.24519 0.24629 0.24951 0.24987 Eigenvalues --- 0.25123 0.25135 0.25676 0.26041 0.27067 Eigenvalues --- 0.27990 0.28916 0.29291 0.29762 0.30935 Eigenvalues --- 0.31537 0.32806 0.33645 0.33930 0.34473 Eigenvalues --- 0.34560 0.34574 0.34700 0.34874 0.35225 Eigenvalues --- 0.35454 0.35477 0.35494 0.35525 0.35615 Eigenvalues --- 0.35661 0.35715 0.35890 0.36084 0.36256 Eigenvalues --- 0.36821 0.39545 0.39979 0.41888 0.42586 Eigenvalues --- 0.43040 0.43663 0.44782 0.45829 0.46337 Eigenvalues --- 0.46673 0.46948 0.47177 0.47541 0.47614 Eigenvalues --- 0.48071 0.48665 0.49255 0.50676 0.52628 Eigenvalues --- 0.52977 0.53454 0.55061 0.56718 0.60814 Eigenvalues --- 0.62748 0.65810 1.29924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.65822354D-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: 1.86324 -0.86324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038099 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00003 0.00001 0.00004 3.29680 R2 3.24144 0.00000 -0.00001 -0.00000 -0.00001 3.24142 R3 2.55384 -0.00000 0.00000 0.00000 0.00001 2.55385 R4 2.53295 0.00000 -0.00001 0.00000 -0.00001 2.53295 R5 2.65963 0.00000 -0.00001 0.00000 -0.00001 2.65962 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00001 -0.00000 2.54934 R8 2.74177 0.00000 0.00000 0.00000 0.00001 2.74178 R9 2.53497 -0.00000 0.00000 0.00000 0.00000 2.53497 R10 2.44973 -0.00001 -0.00001 -0.00001 -0.00001 2.44971 R11 2.60904 0.00000 0.00002 0.00000 0.00002 2.60907 R12 2.49822 -0.00000 -0.00001 -0.00000 -0.00001 2.49820 R13 2.49981 -0.00000 -0.00000 -0.00001 -0.00001 2.49980 R14 2.56157 -0.00000 0.00001 0.00000 0.00001 2.56159 R15 2.18839 -0.00001 0.00000 -0.00000 0.00000 2.18839 R16 2.93962 -0.00001 0.00001 -0.00001 0.00001 2.93963 R17 2.92480 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R18 2.89471 0.00000 -0.00001 0.00000 -0.00001 2.89470 R19 2.89270 0.00000 -0.00001 0.00000 -0.00001 2.89270 R20 2.84883 -0.00000 -0.00001 -0.00000 -0.00001 2.84882 R21 2.06925 0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00001 -0.00001 -0.00001 -0.00001 2.63359 R25 2.63709 0.00000 0.00001 0.00000 0.00001 2.63710 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61517 0.00000 0.00001 0.00000 0.00001 2.61518 R30 2.63072 0.00000 -0.00001 -0.00000 -0.00001 2.63071 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58584 -0.00000 -0.00001 -0.00000 -0.00001 2.58584 R33 2.78743 -0.00000 -0.00001 0.00000 -0.00000 2.78743 R34 2.62046 -0.00000 -0.00001 -0.00000 -0.00001 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00001 0.00000 0.00001 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64819 R41 2.64723 -0.00000 -0.00001 0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61873 -0.00000 0.00001 -0.00000 0.00001 2.61873 R44 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64604 -0.00000 -0.00001 0.00000 -0.00001 2.64603 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04884 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 0.00000 -0.00001 -0.00000 -0.00001 1.56113 A2 1.87577 0.00000 -0.00000 -0.00000 -0.00000 1.87577 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91333 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26352 -0.00000 0.00001 0.00000 0.00002 2.26354 A6 1.95012 0.00000 0.00001 0.00000 0.00001 1.95014 A7 1.79325 -0.00000 0.00002 -0.00001 0.00001 1.79326 A8 1.79207 -0.00000 0.00002 -0.00001 0.00001 1.79208 A9 1.87173 -0.00000 -0.00002 0.00000 -0.00001 1.87172 A10 1.90133 0.00000 -0.00003 0.00002 -0.00001 1.90133 A11 1.92930 0.00000 -0.00001 0.00002 0.00002 1.92932 A12 1.92120 -0.00000 0.00001 -0.00002 -0.00002 1.92119 A13 1.91103 0.00000 0.00001 -0.00002 -0.00001 1.91102 A14 1.92844 -0.00000 0.00003 -0.00001 0.00002 1.92846 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94879 -0.00000 -0.00002 -0.00000 -0.00002 1.94877 A17 1.85775 0.00000 0.00000 -0.00001 -0.00000 1.85775 A18 1.92101 0.00000 -0.00000 0.00001 0.00000 1.92101 A19 1.91107 -0.00000 0.00001 -0.00000 0.00000 1.91108 A20 1.88196 -0.00000 0.00001 -0.00000 0.00001 1.88197 A21 1.92744 0.00001 0.00001 0.00001 0.00002 1.92746 A22 1.89921 -0.00000 -0.00001 0.00001 -0.00000 1.89920 A23 1.87775 -0.00000 0.00001 -0.00001 -0.00001 1.87774 A24 1.89406 0.00000 -0.00001 0.00001 -0.00001 1.89405 A25 1.95341 -0.00000 0.00002 -0.00001 0.00000 1.95342 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00001 1.91135 A27 2.13224 -0.00001 0.00003 -0.00001 0.00002 2.13226 A28 2.11550 0.00001 -0.00002 0.00001 -0.00001 2.11549 A29 2.03545 0.00000 -0.00001 -0.00000 -0.00001 2.03543 A30 1.91785 -0.00000 0.00001 0.00000 0.00001 1.91786 A31 1.92912 0.00000 0.00000 0.00000 0.00001 1.92913 A32 1.91862 0.00000 -0.00000 0.00000 -0.00000 1.91862 A33 1.90306 -0.00000 0.00000 -0.00000 -0.00000 1.90306 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00001 1.89916 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 -0.00001 -0.00000 -0.00001 1.98877 A37 2.11386 -0.00000 0.00000 -0.00000 -0.00000 2.11386 A38 2.18054 0.00000 0.00000 0.00001 0.00001 2.18055 A39 2.07455 -0.00000 0.00001 -0.00001 -0.00000 2.07455 A40 2.04870 0.00000 -0.00002 0.00001 -0.00001 2.04869 A41 2.15991 0.00000 0.00001 0.00000 0.00001 2.15992 A42 2.12738 -0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06343 0.00000 0.00001 0.00000 0.00001 2.06344 A44 2.09234 0.00000 -0.00001 -0.00000 -0.00001 2.09233 A45 2.00347 -0.00000 -0.00001 -0.00001 -0.00002 2.00345 A46 2.07640 -0.00000 -0.00001 -0.00000 -0.00001 2.07640 A47 2.20328 0.00000 0.00002 0.00001 0.00003 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11468 -0.00000 0.00001 -0.00000 0.00000 2.11469 A50 2.12636 0.00000 -0.00001 0.00000 -0.00000 2.12636 A51 2.06688 -0.00000 0.00001 0.00000 0.00001 2.06689 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12466 A53 2.09165 0.00000 -0.00001 -0.00000 -0.00001 2.09164 A54 1.92504 0.00000 -0.00002 0.00001 -0.00001 1.92503 A55 2.13963 0.00000 -0.00001 -0.00000 -0.00001 2.13961 A56 2.21849 -0.00000 0.00003 -0.00000 0.00002 2.21851 A57 1.92124 -0.00000 0.00002 0.00000 0.00002 1.92126 A58 2.10969 0.00000 -0.00002 -0.00001 -0.00003 2.10966 A59 2.25222 0.00000 0.00001 0.00000 0.00001 2.25223 A60 2.06664 0.00000 0.00001 0.00000 0.00001 2.06665 A61 2.08193 -0.00000 -0.00000 -0.00000 -0.00000 2.08193 A62 2.13462 0.00000 -0.00001 -0.00000 -0.00001 2.13461 A63 2.11791 -0.00000 0.00002 -0.00000 0.00001 2.11792 A64 2.08537 0.00000 -0.00001 0.00000 -0.00000 2.08536 A65 2.07991 -0.00000 -0.00001 -0.00000 -0.00001 2.07990 A66 2.00089 0.00000 -0.00002 0.00001 -0.00001 2.00088 A67 2.12474 -0.00000 0.00001 -0.00000 0.00001 2.12475 A68 2.15754 -0.00000 0.00001 -0.00001 -0.00000 2.15754 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09987 0.00000 0.00000 0.00000 0.00001 2.09987 A71 2.07700 -0.00000 -0.00001 -0.00000 -0.00001 2.07699 A72 2.10569 0.00000 0.00001 0.00000 0.00001 2.10570 A73 2.07695 0.00000 -0.00001 0.00000 -0.00001 2.07694 A74 2.10054 -0.00000 0.00001 -0.00000 0.00000 2.10054 A75 2.08682 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10252 A77 2.09382 -0.00000 -0.00000 0.00000 -0.00000 2.09382 A78 2.08718 0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10317 -0.00000 0.00001 0.00000 0.00001 2.10318 A80 2.09284 -0.00000 -0.00001 0.00000 -0.00001 2.09283 A81 2.10050 -0.00000 -0.00000 0.00000 -0.00000 2.10049 A82 2.09098 0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09170 -0.00000 0.00001 -0.00000 0.00001 2.09171 A84 3.14176 -0.00000 0.00001 -0.00001 -0.00001 3.14175 A85 3.14189 -0.00002 0.00037 -0.00081 -0.00044 3.14144 D1 0.00620 0.00000 -0.00001 0.00002 0.00001 0.00621 D2 -3.13833 0.00000 0.00003 -0.00001 0.00002 -3.13831 D3 -0.00613 -0.00000 -0.00000 -0.00001 -0.00002 -0.00614 D4 3.12646 0.00000 0.00004 0.00002 0.00006 3.12652 D5 -2.90039 0.00000 -0.00007 0.00001 -0.00006 -2.90045 D6 -0.82152 0.00000 -0.00008 -0.00001 -0.00009 -0.82161 D7 1.30058 0.00000 -0.00006 0.00001 -0.00005 1.30052 D8 3.02882 0.00000 0.00003 0.00008 0.00011 3.02894 D9 0.01403 0.00000 -0.00009 0.00005 -0.00004 0.01399 D10 -1.01977 -0.00000 0.00008 -0.00001 0.00006 -1.01971 D11 1.05749 0.00000 0.00006 0.00001 0.00007 1.05756 D12 3.12686 -0.00000 0.00005 0.00001 0.00005 3.12692 D13 1.96641 -0.00000 0.00023 0.00002 0.00025 1.96666 D14 -2.23951 0.00000 0.00021 0.00004 0.00025 -2.23926 D15 -0.17014 0.00000 0.00020 0.00004 0.00024 -0.16990 D16 -0.01985 -0.00000 0.00010 -0.00005 0.00005 -0.01980 D17 3.12895 -0.00000 0.00003 -0.00002 0.00000 3.12896 D18 -3.01892 -0.00000 -0.00004 -0.00008 -0.00012 -3.01904 D19 0.12988 -0.00000 -0.00011 -0.00005 -0.00016 0.12971 D20 -0.00436 -0.00000 0.00002 -0.00002 -0.00000 -0.00437 D21 3.14030 0.00000 -0.00002 0.00001 -0.00001 3.14028 D22 -0.00057 0.00000 -0.00002 0.00001 -0.00001 -0.00058 D23 -3.13479 -0.00000 -0.00002 -0.00001 -0.00003 -3.13482 D24 -0.00406 -0.00000 0.00005 -0.00004 0.00001 -0.00405 D25 3.13229 -0.00000 0.00003 -0.00001 0.00002 3.13232 D26 0.01602 0.00000 -0.00006 0.00002 -0.00004 0.01598 D27 -3.13319 0.00000 0.00001 -0.00001 0.00001 -3.13318 D28 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00732 D29 3.13961 -0.00000 0.00002 -0.00002 0.00000 3.13962 D30 -0.92881 -0.00000 0.00000 -0.00002 -0.00001 -0.92882 D31 1.22449 0.00000 -0.00001 -0.00001 -0.00002 1.22447 D32 -3.00918 0.00000 -0.00001 -0.00001 -0.00002 -3.00920 D33 -2.99484 -0.00000 0.00004 -0.00003 0.00001 -2.99483 D34 -0.84155 -0.00000 0.00003 -0.00002 0.00001 -0.84154 D35 1.20797 -0.00000 0.00003 -0.00003 0.00001 1.20798 D36 1.16511 0.00000 -0.00001 0.00000 -0.00000 1.16511 D37 -2.96478 0.00000 -0.00002 0.00002 -0.00001 -2.96478 D38 -0.91526 0.00000 -0.00002 0.00001 -0.00001 -0.91526 D39 1.29065 0.00000 0.00003 0.00000 0.00003 1.29069 D40 -0.78973 0.00000 0.00005 -0.00002 0.00003 -0.78970 D41 -2.90100 0.00000 0.00005 -0.00002 0.00003 -2.90096 D42 -2.94480 0.00000 -0.00000 0.00001 0.00000 -2.94479 D43 1.25800 -0.00000 0.00002 -0.00002 -0.00000 1.25800 D44 -0.85327 0.00000 0.00002 -0.00001 0.00001 -0.85326 D45 -0.83197 -0.00000 0.00003 -0.00004 -0.00000 -0.83197 D46 -2.91235 -0.00000 0.00005 -0.00006 -0.00001 -2.91236 D47 1.25957 -0.00000 0.00006 -0.00006 0.00000 1.25957 D48 -3.04250 -0.00000 0.00007 -0.00006 0.00002 -3.04248 D49 0.10040 -0.00000 0.00009 -0.00005 0.00005 0.10044 D50 1.18238 -0.00000 0.00009 -0.00006 0.00003 1.18241 D51 -1.95791 -0.00000 0.00011 -0.00006 0.00006 -1.95785 D52 -0.93649 0.00000 0.00006 -0.00002 0.00004 -0.93645 D53 2.20641 0.00000 0.00008 -0.00001 0.00007 2.20647 D54 1.10607 -0.00000 -0.00008 -0.00000 -0.00008 1.10599 D55 -0.99508 0.00000 -0.00008 -0.00000 -0.00009 -0.99517 D56 -3.08741 -0.00000 -0.00008 -0.00000 -0.00008 -3.08750 D57 -1.06302 -0.00000 -0.00006 -0.00001 -0.00006 -1.06309 D58 3.11901 0.00000 -0.00006 -0.00001 -0.00007 3.11894 D59 1.02668 0.00000 -0.00006 -0.00001 -0.00007 1.02661 D60 -3.12890 -0.00000 -0.00007 -0.00001 -0.00008 -3.12898 D61 1.05313 0.00000 -0.00007 -0.00001 -0.00009 1.05305 D62 -1.03920 0.00000 -0.00007 -0.00001 -0.00008 -1.03928 D63 1.86183 0.00000 -0.00007 -0.00000 -0.00007 1.86176 D64 -1.28304 -0.00000 -0.00003 -0.00004 -0.00006 -1.28310 D65 -2.25675 0.00000 -0.00008 0.00000 -0.00007 -2.25682 D66 0.88157 -0.00000 -0.00004 -0.00003 -0.00007 0.88150 D67 -0.17305 0.00000 -0.00007 0.00001 -0.00006 -0.17311 D68 2.96527 -0.00000 -0.00003 -0.00003 -0.00005 2.96522 D69 0.00764 -0.00000 0.00002 -0.00001 0.00001 0.00765 D70 3.14049 -0.00000 0.00001 0.00000 0.00001 3.14050 D71 -3.13520 0.00000 -0.00000 -0.00001 -0.00002 -3.13521 D72 -0.00235 -0.00000 -0.00001 -0.00001 -0.00002 -0.00237 D73 3.14042 0.00000 -0.00001 -0.00000 -0.00002 3.14040 D74 0.00762 0.00000 -0.00000 -0.00001 -0.00001 0.00761 D75 0.00006 -0.00000 0.00000 0.00000 0.00001 0.00007 D76 -3.13274 -0.00000 0.00001 -0.00000 0.00001 -3.13272 D77 3.13597 -0.00000 0.00000 0.00001 0.00001 3.13599 D78 -0.00399 -0.00000 0.00000 0.00001 0.00001 -0.00398 D79 0.00301 0.00000 0.00001 0.00000 0.00001 0.00302 D80 -3.13696 0.00000 0.00001 -0.00000 0.00001 -3.13695 D81 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13404 0.00000 -0.00001 0.00001 -0.00000 3.13404 D84 -0.00702 -0.00000 -0.00001 0.00000 -0.00000 -0.00703 D85 0.00519 0.00000 0.00001 0.00001 0.00002 0.00520 D86 -3.12645 -0.00000 -0.00003 -0.00003 -0.00006 -3.12652 D87 3.13878 0.00000 0.00001 0.00003 0.00004 3.13882 D88 0.00714 -0.00000 -0.00003 -0.00001 -0.00004 0.00710 D89 -2.95541 -0.00000 -0.00039 -0.00019 -0.00058 -2.95599 D90 0.18625 -0.00000 -0.00038 -0.00019 -0.00056 0.18568 D91 0.19448 -0.00000 -0.00039 -0.00022 -0.00060 0.19388 D92 -2.94705 -0.00000 -0.00038 -0.00021 -0.00059 -2.94764 D93 3.14103 -0.00000 0.00001 -0.00001 0.00001 3.14104 D94 -0.00141 0.00000 -0.00000 0.00000 -0.00000 -0.00141 D95 -0.00220 -0.00000 0.00001 -0.00000 0.00001 -0.00219 D96 3.13855 0.00000 -0.00001 0.00001 0.00000 3.13855 D97 3.14005 -0.00000 -0.00002 0.00000 -0.00002 3.14003 D98 -0.00069 -0.00000 -0.00000 -0.00001 -0.00001 -0.00070 D99 -0.00206 0.00000 -0.00002 0.00001 -0.00001 -0.00208 D100 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13341 0.00000 -0.00001 -0.00000 -0.00001 -3.13342 D102 0.02126 -0.00000 -0.00004 -0.00002 -0.00005 0.02120 D103 0.00812 -0.00000 -0.00002 -0.00001 -0.00003 0.00809 D104 -3.12040 -0.00000 -0.00005 -0.00002 -0.00007 -3.12047 D105 3.13513 -0.00000 0.00000 0.00000 0.00001 3.13514 D106 -0.00358 -0.00000 0.00001 0.00000 0.00001 -0.00357 D107 -0.00640 0.00000 0.00001 0.00001 0.00002 -0.00638 D108 3.13807 0.00000 0.00002 0.00001 0.00002 3.13810 D109 -0.00447 -0.00000 0.00001 -0.00000 0.00001 -0.00446 D110 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D111 3.12422 0.00000 0.00004 0.00001 0.00005 3.12427 D112 -0.01076 0.00000 0.00002 0.00001 0.00004 -0.01072 D113 0.00107 0.00000 -0.00000 0.00001 0.00000 0.00107 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00001 -3.13881 D115 3.13974 0.00000 -0.00001 0.00001 -0.00000 3.13974 D116 -0.00013 -0.00000 -0.00001 -0.00000 -0.00001 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00001 0.00001 -0.00096 D118 -3.13940 0.00000 -0.00002 0.00003 0.00001 -3.13940 D119 3.13404 0.00000 0.00001 0.00001 0.00003 3.13406 D120 -0.00439 0.00000 -0.00000 0.00002 0.00002 -0.00437 D121 0.00267 -0.00000 -0.00000 -0.00002 -0.00002 0.00265 D122 3.14110 -0.00000 0.00002 -0.00003 -0.00001 3.14108 D123 -3.14064 -0.00000 -0.00000 -0.00001 -0.00001 -3.14064 D124 -0.00221 -0.00000 0.00002 -0.00002 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002496 0.000006 NO RMS Displacement 0.000381 0.000004 NO Predicted change in Energy=-6.935935D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757843 -1.550193 2.613308 2 9 0 -3.555715 -0.923803 1.740480 3 9 0 -6.938593 -0.986976 -1.491569 4 8 0 -0.783397 0.306799 -1.221699 5 7 0 -2.203867 2.004712 0.784476 6 7 0 1.569200 -1.037017 0.238771 7 7 0 -1.994974 2.742473 -0.325486 8 7 0 -3.829846 3.466310 0.764826 9 7 0 8.696725 0.780395 -1.731314 10 6 0 -1.506653 -0.179461 -0.116592 11 6 0 -0.867573 -1.537824 0.291178 12 6 0 -1.387746 0.834190 1.046961 13 6 0 -2.976216 -0.397514 -0.489789 14 6 0 -0.783453 -2.491180 -0.903489 15 6 0 0.498718 -1.349430 0.899790 16 6 0 -3.934706 -0.764130 0.453135 17 6 0 -3.420083 -0.237922 -1.803149 18 6 0 2.669113 -0.932579 1.066720 19 6 0 -5.270095 -0.968304 0.152792 20 6 0 -4.751798 -0.433794 -2.158308 21 6 0 -3.306577 2.438752 1.413066 22 6 0 2.416221 -1.173319 2.389790 23 6 0 -5.651713 -0.795713 -1.169128 24 6 0 3.973888 -0.574173 0.479470 25 6 0 -2.993818 3.607864 -0.292763 26 6 0 5.158231 -0.667529 1.222728 27 6 0 4.034063 -0.130947 -0.848054 28 6 0 6.375478 -0.318009 0.660129 29 6 0 5.246852 0.219581 -1.422027 30 6 0 6.420917 0.127717 -0.666476 31 6 0 7.681567 0.489145 -1.256236 32 1 0 -1.519519 -1.969308 1.057868 33 1 0 -0.343420 1.144456 1.131667 34 1 0 -1.718688 0.407575 1.993695 35 1 0 -0.125186 -2.073303 -1.665869 36 1 0 -1.773509 -2.651177 -1.336394 37 1 0 -0.383403 -3.455357 -0.582823 38 1 0 -1.026655 1.241574 -1.341811 39 1 0 -2.694769 0.038735 -2.559228 40 1 0 -5.980456 -1.248590 0.920270 41 1 0 -5.093257 -0.310921 -3.178915 42 1 0 -3.674418 1.985854 2.323306 43 1 0 3.095527 -1.142707 3.228741 44 1 0 -3.115534 4.364489 -1.054468 45 1 0 5.135622 -1.027011 2.245670 46 1 0 3.117053 -0.062930 -1.421237 47 1 0 7.289831 -0.393455 1.237652 48 1 0 5.290386 0.564775 -2.448885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445332 0.000000 3 F 8.740844 4.679102 0.000000 4 O 4.531128 4.239651 6.295485 0.000000 5 N 4.975310 3.364170 6.045511 2.987539 0.000000 6 N 2.561265 5.341601 8.682115 3.077909 4.877084 7 N 5.885703 4.488397 6.301420 2.864197 1.349053 8 N 7.044791 4.505568 5.881103 4.817639 2.186427 9 N 9.345226 12.848344 15.736717 9.505615 11.253936 10 C 3.802526 2.863812 5.661150 1.407413 2.463461 11 C 2.834505 3.115061 6.351292 2.387157 3.818192 12 C 3.569633 2.876039 6.369669 2.406283 1.450888 13 C 4.990098 2.363663 4.129342 2.416652 2.826829 14 C 3.953342 4.139165 6.363507 2.816015 5.007979 15 C 1.744591 4.162493 7.820714 2.981212 4.309006 16 C 5.225348 1.351439 3.585369 3.725950 3.282084 17 C 6.219503 3.611944 3.610828 2.754436 3.633785 18 C 2.535022 6.261192 9.942627 4.323511 5.696778 19 C 6.536725 2.337056 2.342682 4.862672 4.317361 20 C 7.373657 4.107466 2.352153 4.144144 4.593282 21 C 5.819946 3.387631 5.776163 4.225358 1.341448 22 C 1.715288 6.012311 10.129769 5.046896 5.832850 23 C 7.480539 3.588235 1.340377 4.991873 4.852483 24 C 3.981059 7.642468 11.096740 5.128533 6.701369 25 C 7.008978 4.998581 6.173406 4.079941 2.086759 26 C 4.698535 8.733076 12.401718 6.498268 7.844325 27 C 4.972817 8.058155 11.024794 4.851716 6.792493 28 C 6.073797 10.008134 13.503400 7.428401 8.889075 29 C 6.290250 9.423056 12.245232 6.034206 7.972990 30 C 6.755944 10.316604 13.431300 7.227896 8.945126 31 C 8.189642 11.715513 14.696373 8.466998 10.207020 32 H 2.789522 2.388542 6.068852 3.304386 4.041771 33 H 3.266371 3.868746 7.410849 2.536451 2.078905 34 H 3.217139 2.282839 6.429561 3.350177 2.061178 35 H 4.400539 4.969215 6.901667 2.509066 5.191851 36 H 4.818719 3.953130 5.428788 3.121394 5.134258 37 H 3.891959 4.676545 7.063232 3.836922 5.915738 38 H 5.159590 4.537127 6.319800 0.973348 2.547412 39 H 6.418750 4.489454 4.494666 2.348230 3.909784 40 H 6.954280 2.580232 2.608340 5.832383 4.986485 41 H 8.325924 5.190386 2.590261 4.773590 5.423946 42 H 5.677382 2.969828 5.834881 4.872811 2.128584 43 H 2.451442 6.819228 11.090047 6.078942 6.630555 44 H 7.964866 5.997627 6.591282 4.683127 3.127523 45 H 4.424232 8.706619 12.639431 6.988310 8.074313 46 H 4.904629 7.433936 10.098259 3.923012 6.119846 47 H 6.774758 10.870142 14.499964 8.468516 9.802392 48 H 7.116379 9.900513 12.364155 6.201885 8.288057 6 7 8 9 10 6 N 0.000000 7 N 5.225540 0.000000 8 N 7.050276 2.253769 0.000000 9 N 7.614844 10.960773 13.052197 0.000000 10 C 3.212873 2.969813 4.412003 10.374853 0.000000 11 C 2.488256 4.469032 5.834446 10.046911 1.555587 12 C 3.591394 2.427731 3.601598 10.460318 1.547734 13 C 4.647641 3.293835 4.151130 11.797729 1.531809 14 C 2.992377 5.403054 6.896048 10.062916 2.546816 15 C 1.296333 4.946056 6.476576 8.869396 2.534437 16 C 5.514834 4.082287 4.243202 12.911639 2.561614 17 C 5.449856 3.619002 4.525896 12.159736 2.551296 18 C 1.380658 6.099013 7.853524 6.862607 4.405047 19 C 6.840180 4.972427 4.702627 14.201404 3.854652 20 C 6.787111 4.587808 4.960395 13.509973 3.842429 21 C 6.101896 2.198888 1.322839 12.518647 3.526275 22 C 2.315796 6.493443 7.948586 7.761780 4.760110 23 C 7.360841 5.157734 5.022371 14.445686 4.320778 24 C 2.460627 6.875712 8.792338 5.387728 5.526972 25 C 6.532885 1.321992 1.355535 12.113332 4.072656 26 C 3.739765 8.074245 9.903729 4.831541 6.815619 27 C 2.842130 6.699172 8.796744 4.832299 5.589000 28 C 4.877994 8.966742 10.884883 3.509085 7.921520 29 C 4.226395 7.746705 9.884839 3.508817 6.890082 30 C 5.071020 8.819323 10.875338 2.595991 7.952553 31 C 6.474971 9.978940 12.060715 1.158047 9.282737 32 H 3.328704 4.933620 5.913496 10.941301 2.140812 33 H 3.035491 2.721136 4.204848 9.489648 2.159634 34 H 3.997100 3.302526 3.914456 11.067769 2.200654 35 H 2.751815 5.337081 7.093666 9.272216 2.809867 36 H 4.032413 5.492034 6.787289 11.025310 2.769208 37 H 3.214971 6.409093 7.848796 10.085105 3.494361 38 H 3.798510 2.055057 4.152740 9.742101 1.936724 39 H 5.212242 3.576243 4.907749 11.445595 2.725014 40 H 7.583304 5.776206 5.184551 15.052153 4.715192 41 H 7.523039 5.202367 5.605066 13.908635 4.717927 42 H 6.401450 3.226313 2.155172 13.074335 3.916745 43 H 3.358686 7.323958 8.676100 7.724888 5.770542 44 H 7.266049 2.101905 2.150999 12.362578 4.910762 45 H 4.092323 8.465533 10.137182 5.636007 7.100594 46 H 2.469883 5.933277 8.092825 5.651556 4.805657 47 H 5.842736 9.923964 11.780008 3.488844 8.902690 48 H 4.861734 7.894788 10.095815 3.487771 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.543273 0.000000 13 C 2.521228 2.530204 0.000000 14 C 1.530749 3.902244 3.059868 0.000000 15 C 1.507532 2.889395 3.861637 2.489853 0.000000 16 C 3.167355 3.065006 1.393634 3.841032 4.494143 17 C 3.548416 3.661003 1.395494 3.583068 4.888592 18 C 3.670959 4.424926 5.880370 4.269798 2.216359 19 C 4.441363 4.372775 2.449611 4.854363 5.829448 20 C 4.722930 4.816470 2.436794 4.642755 6.144776 21 C 4.797971 2.527957 3.431385 6.003067 5.393890 22 C 3.914121 4.505935 6.162161 4.777066 2.434735 23 C 5.056799 5.074352 2.788969 5.161892 6.512666 24 C 4.940023 5.572490 7.019588 5.312229 3.585317 25 C 5.598215 3.473845 4.010260 6.515907 6.180191 26 C 6.159182 6.718323 8.317142 6.568874 4.720206 27 C 5.225245 5.823966 7.024487 5.364907 4.127750 28 C 7.354309 7.857789 9.422463 7.643158 5.971396 29 C 6.588607 7.105740 8.298718 6.631869 5.513385 30 C 7.537454 8.025596 9.413458 7.669272 6.301396 31 C 8.921373 9.363557 10.722030 8.981276 7.721536 32 H 1.095001 2.806615 2.643434 2.158951 2.117196 33 H 2.859334 1.092729 3.455200 4.189671 2.642430 34 H 2.721679 1.089875 2.897798 4.203703 3.033246 35 H 2.160535 4.172172 3.509958 1.090486 2.737856 36 H 2.170084 4.239926 2.691141 1.092345 3.443556 37 H 2.162228 4.697352 4.010204 1.092018 2.722353 38 H 3.227540 2.450016 2.685766 3.766261 3.750312 39 H 3.734835 3.917353 2.133566 3.577019 4.908173 40 H 5.159552 5.044503 3.426084 5.646146 6.479991 41 H 5.603859 5.735862 3.423559 5.339055 6.998894 42 H 4.942088 2.860814 3.752524 6.230066 5.528615 43 H 4.948895 5.363583 7.158829 5.825821 3.494305 44 H 6.457661 4.456935 4.797389 7.243038 7.037813 45 H 6.333981 6.888781 8.583758 6.862684 4.839031 46 H 4.580931 5.214407 6.173125 4.623679 3.727992 47 H 8.291480 8.766060 10.410369 8.611785 6.866386 48 H 7.060406 7.542610 8.549898 6.972706 6.151251 16 17 18 19 20 16 C 0.000000 17 C 2.373299 0.000000 18 C 6.634402 6.767349 0.000000 19 C 1.383892 2.789572 7.991719 0.000000 20 C 2.756156 1.392110 8.106758 2.428069 0.000000 21 C 3.402127 4.185870 6.869840 4.129373 4.805715 22 C 6.652243 7.246941 1.368366 8.007849 8.521303 23 C 2.362382 2.386061 8.617070 1.386684 1.385391 24 C 7.910919 7.745594 1.475044 9.258147 9.116753 25 C 4.533868 4.153678 7.384620 5.130426 4.785995 26 C 9.125958 9.106480 2.508047 10.487384 10.473525 27 C 8.099092 7.515846 2.484363 9.395223 8.888185 28 C 10.321907 10.100850 3.778909 11.674744 11.479254 29 C 9.422575 8.687366 3.763784 10.700342 10.046991 30 C 10.454083 9.913173 4.266641 11.770821 11.285851 31 C 11.808067 11.138867 5.704570 13.109350 12.500165 32 H 2.766095 3.846461 4.315035 3.985974 4.811364 33 H 4.123159 4.471015 3.659734 5.449228 5.722640 34 H 2.942270 4.210396 4.680608 4.230184 5.210258 35 H 4.551544 3.774098 4.071413 5.567643 4.933156 36 H 3.381439 2.958524 5.335300 4.156423 3.802964 37 H 4.574677 4.589391 4.289901 5.532298 5.540296 38 H 3.962504 2.851357 4.917994 5.012403 4.165359 39 H 3.355051 1.083639 6.546921 3.873175 2.148346 40 H 2.153604 3.872205 8.656579 1.082679 3.413375 41 H 3.839195 2.167388 8.869400 3.400543 1.083203 42 H 3.335821 4.694412 7.094832 3.998045 5.205796 43 H 7.567793 8.282013 2.213666 8.914904 9.544809 44 H 5.408016 4.672843 8.125301 5.876928 5.188385 45 H 9.249494 9.498194 2.735417 10.614261 10.840111 46 H 7.330229 6.550620 2.673363 8.581464 7.911993 47 H 11.258024 11.134313 4.655202 12.619791 12.511395 48 H 9.761661 8.771178 4.633856 10.983753 10.095892 21 22 23 24 25 21 C 0.000000 22 C 6.837504 0.000000 23 C 4.757011 8.826100 0.000000 24 C 7.934386 2.536657 9.768272 0.000000 25 C 2.091529 7.702229 5.217654 8.163009 0.000000 26 C 9.018769 3.022661 11.072141 1.401363 9.329074 27 C 8.099445 3.766642 9.713869 1.400854 7.979860 28 C 10.094990 4.404430 12.174880 2.421960 10.203146 29 C 9.280282 4.947990 10.948676 2.422019 8.981334 30 C 10.212224 5.202985 12.118324 2.791737 10.044318 31 C 11.474556 6.616734 13.395327 4.229681 11.163267 32 H 4.769773 4.230564 4.838580 5.697234 5.924746 33 H 3.245718 3.817143 6.102122 4.692355 3.888700 34 H 2.642764 4.444501 5.188452 5.971777 4.134694 35 H 6.321371 4.870020 5.693987 4.863361 6.510770 36 H 5.984747 5.798478 4.302463 6.375255 6.461727 37 H 6.875248 4.677822 5.930645 5.330635 7.535748 38 H 3.771025 5.622273 5.056828 5.623116 3.251087 39 H 4.681187 7.216930 3.372269 7.353932 4.238511 40 H 4.581372 8.524631 2.163042 9.986896 5.828945 41 H 5.642625 9.388635 2.141527 9.780910 5.300414 42 H 1.081184 6.861536 4.883022 8.273454 3.152451 43 H 7.557146 1.079922 9.796727 2.941639 8.488171 44 H 3.135871 8.551640 5.750916 8.775150 1.080505 45 H 9.163813 2.727145 11.317285 2.161978 9.696056 46 H 7.453503 4.030888 8.802942 2.146677 7.217405 47 H 10.969778 5.068302 13.169584 3.406314 11.140295 48 H 9.609070 5.890210 11.100371 3.406704 9.085004 26 27 28 29 30 26 C 0.000000 27 C 2.416571 0.000000 28 C 1.385775 2.791385 0.000000 29 C 2.790977 1.386785 2.428616 0.000000 30 C 2.407464 2.407686 1.400220 1.399187 0.000000 31 C 3.721610 3.722286 2.455569 2.455196 1.437945 32 H 6.805451 6.152592 8.075640 7.531594 8.391747 33 H 5.793078 4.970745 6.892368 6.215134 7.072718 34 H 7.003017 6.438919 8.235313 7.760235 8.567846 35 H 6.183421 4.662715 7.123900 5.845987 6.978161 36 H 7.650686 6.349640 8.708373 7.585121 8.678690 37 H 6.460782 5.534984 7.554492 6.775633 7.690525 38 H 6.962353 5.266733 7.825065 6.356713 7.560627 39 H 8.744805 6.945076 9.631246 8.024667 9.310540 40 H 11.157933 10.230673 12.393658 11.562626 12.577998 41 H 11.162197 9.421957 12.094221 10.501711 11.793259 42 H 9.288025 8.599944 10.443866 9.835461 10.691457 43 H 2.916270 4.304041 4.246878 5.302233 5.276828 44 H 9.947966 8.447975 10.721238 9.340496 10.442446 45 H 1.084503 3.404040 2.133979 3.875354 3.386144 46 H 3.394481 1.083546 3.874852 2.148455 3.394338 47 H 2.149199 3.875449 1.084097 3.409321 2.156927 48 H 3.875149 2.150590 3.409208 1.084201 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398329 3.329293 0.000000 34 H 9.946532 2.562228 1.782540 0.000000 35 H 8.226744 3.061655 4.269404 4.699618 0.000000 36 H 9.963258 2.502388 4.747980 4.521997 1.777488 37 H 9.003128 2.488166 4.909110 4.831529 1.774750 38 H 8.741087 4.038705 2.567944 3.507145 3.450517 39 H 10.467521 4.300794 4.513775 4.670961 3.444060 40 H 13.943018 4.520876 6.127604 4.696572 6.453871 41 H 12.943451 5.785515 6.577248 6.217704 5.484253 42 H 12.000485 4.678486 3.636413 2.534657 6.707259 43 H 6.618891 5.166683 4.631975 5.206283 5.932639 44 H 11.473291 6.864854 4.778327 5.186486 7.124686 45 H 4.587364 6.825665 5.998014 7.007360 6.638596 46 H 4.600739 5.592678 4.466540 5.938647 3.822768 47 H 2.674307 8.950994 7.787357 9.075608 8.138476 48 H 2.673177 8.068067 6.700459 8.299900 6.074618 36 37 38 39 40 36 H 0.000000 37 H 1.773970 0.000000 38 H 3.963752 4.801145 0.000000 39 H 3.095104 4.632199 2.389880 0.000000 40 H 4.975759 6.201299 5.988161 4.955789 0.000000 41 H 4.460091 6.229759 4.724663 2.501803 4.297634 42 H 6.205555 6.991648 4.582323 5.346973 4.212832 43 H 6.842766 5.655026 6.600540 8.271875 9.365560 44 H 7.148432 8.296805 3.768101 4.599293 6.604091 45 H 7.950169 6.660095 7.482657 9.248669 11.197007 46 H 5.533879 4.946179 4.344923 5.923059 9.468533 47 H 9.688506 8.459781 8.859509 10.690899 13.301598 48 H 7.840829 7.199689 6.448929 8.003224 11.902578 41 42 43 44 45 41 H 0.000000 42 H 6.128842 0.000000 43 H 10.431016 7.512647 0.000000 44 H 5.503100 4.168886 9.340898 0.000000 45 H 11.600382 9.311293 2.267554 10.394266 0.000000 46 H 8.400007 8.021421 4.773749 7.653869 4.295379 47 H 13.147385 11.271846 4.702978 11.668911 2.461323 48 H 10.446044 10.254803 6.322052 9.329615 4.959494 46 47 48 46 H 0.000000 47 H 4.958933 0.000000 48 H 2.484643 4.301923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894025 0.0617402 0.0598228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6764380618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000012 0.000001 0.000003 Rot= 1.000000 -0.000012 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233968 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004134 -0.000003901 -0.000010250 2 9 0.000003567 -0.000001323 -0.000002612 3 9 -0.000006083 -0.000000300 -0.000000863 4 8 -0.000001900 -0.000000223 -0.000008384 5 7 -0.000003584 0.000003478 0.000007441 6 7 0.000001987 -0.000002042 0.000004940 7 7 0.000003586 -0.000005595 -0.000001023 8 7 0.000000006 0.000003896 0.000004856 9 7 -0.000005716 -0.000005810 0.000001283 10 6 0.000006993 -0.000003455 0.000004930 11 6 0.000000050 0.000010431 0.000001040 12 6 0.000001923 -0.000001604 -0.000001913 13 6 -0.000006994 -0.000000673 -0.000003711 14 6 0.000000179 -0.000002427 -0.000003128 15 6 0.000005187 0.000001077 0.000001679 16 6 0.000005385 -0.000000324 0.000008399 17 6 0.000001860 0.000002256 0.000001928 18 6 -0.000005480 0.000001511 -0.000004857 19 6 -0.000005847 -0.000000344 -0.000007302 20 6 -0.000006014 0.000000533 -0.000001378 21 6 0.000005562 -0.000004781 -0.000007348 22 6 0.000003842 -0.000005200 0.000001953 23 6 0.000009897 0.000003971 0.000004867 24 6 0.000001410 -0.000001336 -0.000001456 25 6 -0.000005329 -0.000003290 0.000017240 26 6 0.000004421 0.000002667 -0.000005302 27 6 -0.000000279 0.000002363 -0.000004167 28 6 -0.000008427 -0.000003539 -0.000000112 29 6 0.000001123 -0.000000293 0.000002679 30 6 0.000000657 -0.000003767 -0.000003337 31 6 0.000004996 0.000017905 -0.000004723 32 1 -0.000001023 -0.000003786 0.000001395 33 1 -0.000000115 -0.000001647 0.000003251 34 1 -0.000003011 -0.000004823 0.000002067 35 1 -0.000000369 0.000002287 -0.000002123 36 1 -0.000000998 0.000001615 -0.000003456 37 1 -0.000000601 0.000000522 -0.000005077 38 1 0.000002657 0.000003781 0.000003442 39 1 -0.000000432 0.000003130 0.000002012 40 1 0.000002307 -0.000001881 0.000002106 41 1 -0.000000075 0.000003943 0.000001001 42 1 -0.000002682 -0.000001823 0.000002705 43 1 0.000001839 -0.000003796 -0.000002250 44 1 -0.000001652 0.000001081 0.000007392 45 1 0.000001022 -0.000002944 0.000000378 46 1 0.000000760 0.000002287 -0.000001645 47 1 0.000001077 -0.000001528 -0.000000405 48 1 -0.000001549 0.000003720 -0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017905 RMS 0.000004313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013121 RMS 0.000002520 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= -4.37D-09 DEPred=-6.94D-09 R= 6.30D-01 Trust test= 6.30D-01 RLast= 1.40D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00358 0.00470 0.00566 0.00741 Eigenvalues --- 0.00925 0.01010 0.01326 0.01373 0.01520 Eigenvalues --- 0.01709 0.01758 0.01794 0.02027 0.02085 Eigenvalues --- 0.02098 0.02148 0.02152 0.02171 0.02181 Eigenvalues --- 0.02184 0.02197 0.02200 0.02209 0.02213 Eigenvalues --- 0.02236 0.02252 0.02272 0.02279 0.02290 Eigenvalues --- 0.02408 0.02470 0.02499 0.02569 0.02790 Eigenvalues --- 0.03482 0.04068 0.04891 0.05102 0.05472 Eigenvalues --- 0.05646 0.05714 0.05826 0.06466 0.06973 Eigenvalues --- 0.07359 0.07848 0.08474 0.09241 0.12474 Eigenvalues --- 0.14764 0.15781 0.15943 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16023 0.16048 0.16115 0.16386 0.17047 Eigenvalues --- 0.17339 0.19258 0.20266 0.21984 0.22337 Eigenvalues --- 0.22693 0.23216 0.23471 0.23970 0.24100 Eigenvalues --- 0.24253 0.24474 0.24723 0.24916 0.24999 Eigenvalues --- 0.25054 0.25202 0.25751 0.26029 0.26918 Eigenvalues --- 0.28110 0.29239 0.29339 0.30092 0.31022 Eigenvalues --- 0.31594 0.32883 0.33814 0.34056 0.34487 Eigenvalues --- 0.34563 0.34591 0.34772 0.34883 0.35235 Eigenvalues --- 0.35445 0.35479 0.35513 0.35545 0.35615 Eigenvalues --- 0.35692 0.35863 0.35908 0.36119 0.36380 Eigenvalues --- 0.37625 0.39282 0.39828 0.41889 0.42596 Eigenvalues --- 0.43018 0.43692 0.45163 0.45860 0.46671 Eigenvalues --- 0.46684 0.46912 0.47211 0.47536 0.47598 Eigenvalues --- 0.48037 0.49165 0.49258 0.51047 0.52751 Eigenvalues --- 0.53074 0.53945 0.56067 0.56692 0.61236 Eigenvalues --- 0.63494 0.65697 1.30343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.98325272D-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: 1.29817 -0.29817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016917 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 3.29680 -0.00001 0.00001 -0.00000 0.00001 3.29681 R2 3.24142 0.00000 -0.00000 -0.00000 -0.00000 3.24142 R3 2.55385 -0.00000 0.00000 -0.00000 0.00000 2.55385 R4 2.53295 0.00001 -0.00000 0.00001 0.00001 2.53295 R5 2.65962 0.00001 -0.00000 0.00000 0.00000 2.65962 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53497 -0.00000 0.00000 -0.00000 -0.00000 2.53497 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00001 2.44970 R11 2.60907 -0.00001 0.00001 0.00000 0.00001 2.60907 R12 2.49820 0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56159 -0.00001 0.00000 -0.00000 0.00000 2.56159 R15 2.18839 -0.00001 0.00000 -0.00000 -0.00000 2.18839 R16 2.93963 -0.00000 0.00000 -0.00001 -0.00000 2.93963 R17 2.92479 -0.00000 -0.00000 -0.00001 -0.00001 2.92478 R18 2.89470 0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89270 0.00000 -0.00000 0.00000 0.00000 2.89270 R20 2.84882 0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00001 -0.00001 2.63358 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63711 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06362 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61518 0.00000 0.00000 0.00001 0.00001 2.61519 R30 2.63071 0.00000 -0.00000 0.00000 -0.00000 2.63070 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58584 0.00000 -0.00000 0.00000 -0.00000 2.58584 R33 2.78743 0.00000 -0.00000 -0.00000 -0.00000 2.78743 R34 2.62045 -0.00000 -0.00000 -0.00001 -0.00001 2.62044 R35 2.04597 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64819 -0.00000 -0.00000 -0.00000 -0.00000 2.64819 R41 2.64723 0.00000 -0.00000 0.00000 0.00000 2.64723 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61873 -0.00001 0.00000 -0.00000 -0.00000 2.61873 R44 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62064 -0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64603 0.00000 -0.00000 -0.00000 -0.00000 2.64603 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R51 2.71732 0.00000 0.00000 0.00000 0.00001 2.71733 A1 1.56113 0.00000 -0.00000 0.00000 -0.00000 1.56112 A2 1.87577 0.00000 -0.00000 0.00001 0.00001 1.87578 A3 2.09780 0.00000 -0.00000 -0.00001 -0.00001 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00001 0.00001 0.00001 2.26355 A6 1.95014 0.00000 0.00000 0.00000 0.00001 1.95014 A7 1.79326 -0.00001 0.00000 -0.00001 -0.00001 1.79325 A8 1.79208 -0.00000 0.00000 -0.00001 -0.00001 1.79206 A9 1.87172 -0.00000 -0.00000 0.00001 0.00001 1.87173 A10 1.90133 0.00000 -0.00000 0.00003 0.00003 1.90135 A11 1.92932 0.00000 0.00000 0.00001 0.00001 1.92933 A12 1.92119 -0.00000 -0.00000 -0.00001 -0.00001 1.92117 A13 1.91102 0.00000 -0.00000 -0.00000 -0.00001 1.91101 A14 1.92846 -0.00001 0.00001 -0.00004 -0.00003 1.92844 A15 1.94104 -0.00000 0.00000 -0.00001 -0.00001 1.94103 A16 1.94877 0.00000 -0.00001 0.00001 0.00001 1.94878 A17 1.85775 0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92101 0.00000 0.00000 0.00001 0.00001 1.92102 A19 1.91108 0.00000 0.00000 -0.00001 -0.00001 1.91107 A20 1.88197 -0.00000 0.00000 -0.00001 -0.00001 1.88196 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00001 0.00001 1.89921 A23 1.87774 -0.00000 -0.00000 -0.00001 -0.00001 1.87773 A24 1.89405 0.00000 -0.00000 0.00003 0.00002 1.89408 A25 1.95342 -0.00000 0.00000 -0.00002 -0.00002 1.95339 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13226 -0.00001 0.00001 -0.00001 -0.00001 2.13225 A28 2.11549 0.00001 -0.00000 0.00001 0.00001 2.11550 A29 2.03543 0.00000 -0.00000 0.00000 0.00000 2.03543 A30 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91862 0.00000 -0.00000 0.00001 0.00001 1.91862 A33 1.90306 0.00000 -0.00000 -0.00000 -0.00001 1.90305 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98877 0.00000 -0.00000 0.00000 -0.00000 1.98877 A37 2.11386 -0.00000 -0.00000 -0.00002 -0.00002 2.11384 A38 2.18055 0.00000 0.00000 0.00002 0.00002 2.18057 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04869 0.00001 -0.00000 0.00000 0.00000 2.04869 A41 2.15992 -0.00000 0.00000 -0.00000 0.00000 2.15992 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06344 -0.00000 0.00000 -0.00000 0.00000 2.06344 A44 2.09233 0.00000 -0.00000 0.00000 -0.00000 2.09233 A45 2.00345 0.00000 -0.00001 -0.00000 -0.00001 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20331 0.00000 0.00001 0.00000 0.00001 2.20332 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11469 -0.00000 0.00000 -0.00001 -0.00001 2.11468 A50 2.12636 0.00000 -0.00000 0.00001 0.00001 2.12637 A51 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12466 0.00000 0.00000 -0.00000 0.00000 2.12466 A53 2.09164 0.00000 -0.00000 0.00000 0.00000 2.09164 A54 1.92503 0.00000 -0.00000 0.00001 0.00001 1.92504 A55 2.13961 0.00000 -0.00000 0.00000 -0.00000 2.13961 A56 2.21851 -0.00001 0.00001 -0.00001 -0.00000 2.21851 A57 1.92126 -0.00000 0.00001 -0.00000 0.00001 1.92126 A58 2.10966 0.00000 -0.00001 0.00000 -0.00001 2.10965 A59 2.25223 0.00000 0.00000 0.00000 0.00000 2.25223 A60 2.06665 -0.00000 0.00000 0.00000 0.00000 2.06665 A61 2.08193 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13461 0.00000 -0.00000 0.00000 0.00000 2.13461 A63 2.11792 -0.00000 0.00000 -0.00000 0.00000 2.11792 A64 2.08536 0.00000 -0.00000 0.00001 0.00001 2.08537 A65 2.07990 -0.00000 -0.00000 -0.00000 -0.00001 2.07989 A66 2.00088 0.00001 -0.00000 0.00001 0.00001 2.00089 A67 2.12475 -0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 -0.00001 -0.00001 2.15753 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09987 0.00000 0.00000 0.00000 0.00001 2.09988 A71 2.07699 -0.00000 -0.00000 -0.00000 -0.00001 2.07698 A72 2.10570 -0.00000 0.00000 0.00000 0.00000 2.10571 A73 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3.14003 0.00000 -0.00000 0.00001 0.00000 3.14003 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00208 0.00000 -0.00000 0.00001 0.00001 -0.00207 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13342 -0.00000 -0.00000 -0.00001 -0.00001 -3.13344 D102 0.02120 -0.00000 -0.00002 -0.00001 -0.00003 0.02118 D103 0.00809 -0.00000 -0.00001 -0.00001 -0.00001 0.00808 D104 -3.12047 -0.00000 -0.00002 -0.00001 -0.00003 -3.12050 D105 3.13514 0.00000 0.00000 0.00001 0.00001 3.13515 D106 -0.00357 0.00000 0.00000 0.00000 0.00001 -0.00356 D107 -0.00638 0.00000 0.00001 0.00001 0.00001 -0.00637 D108 3.13810 -0.00000 0.00001 0.00000 0.00001 3.13811 D109 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00445 D110 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D111 3.12427 0.00000 0.00002 0.00001 0.00003 3.12430 D112 -0.01072 -0.00000 0.00001 0.00000 0.00001 -0.01071 D113 0.00107 -0.00000 0.00000 -0.00001 -0.00001 0.00106 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13881 D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D117 -0.00096 -0.00000 0.00000 -0.00001 -0.00001 -0.00097 D118 -3.13940 -0.00000 0.00000 -0.00002 -0.00002 -3.13941 D119 3.13406 -0.00000 0.00001 0.00000 0.00001 3.13407 D120 -0.00437 -0.00000 0.00001 -0.00001 0.00000 -0.00437 D121 0.00265 0.00000 -0.00001 0.00001 0.00000 0.00265 D122 3.14108 0.00000 -0.00000 0.00002 0.00001 3.14110 D123 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00221 0.00000 -0.00000 0.00001 0.00001 -0.00220 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001033 0.000006 NO RMS Displacement 0.000169 0.000004 NO Predicted change in Energy=-4.471879D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757830 -1.550290 2.613238 2 9 0 -3.555617 -0.923959 1.740449 3 9 0 -6.938641 -0.986967 -1.491459 4 8 0 -0.783419 0.306819 -1.221758 5 7 0 -2.203891 2.004688 0.784466 6 7 0 1.569207 -1.036990 0.238737 7 7 0 -1.994940 2.742501 -0.325448 8 7 0 -3.829787 3.466383 0.764892 9 7 0 8.696790 0.780261 -1.731292 10 6 0 -1.506656 -0.179458 -0.116646 11 6 0 -0.867569 -1.537819 0.291112 12 6 0 -1.387774 0.834157 1.046933 13 6 0 -2.976226 -0.397521 -0.489807 14 6 0 -0.783468 -2.491167 -0.903563 15 6 0 0.498721 -1.349433 0.899724 16 6 0 -3.934668 -0.764205 0.453131 17 6 0 -3.420152 -0.237848 -1.803140 18 6 0 2.669116 -0.932578 1.066702 19 6 0 -5.270072 -0.968377 0.152834 20 6 0 -4.751879 -0.433715 -2.158253 21 6 0 -3.306609 2.438724 1.413041 22 6 0 2.416206 -1.173396 2.389755 23 6 0 -5.651748 -0.795706 -1.169055 24 6 0 3.973893 -0.574161 0.479470 25 6 0 -2.993718 3.607964 -0.292662 26 6 0 5.158192 -0.667227 1.222833 27 6 0 4.034124 -0.131213 -0.848145 28 6 0 6.375444 -0.317713 0.660245 29 6 0 5.246920 0.219309 -1.422108 30 6 0 6.420939 0.127729 -0.666452 31 6 0 7.681596 0.489168 -1.256196 32 1 0 -1.519509 -1.969315 1.057803 33 1 0 -0.343452 1.144420 1.131705 34 1 0 -1.718766 0.407502 1.993634 35 1 0 -0.125196 -2.073299 -1.665944 36 1 0 -1.773529 -2.651140 -1.336469 37 1 0 -0.383438 -3.455358 -0.582910 38 1 0 -1.026581 1.241630 -1.341786 39 1 0 -2.694877 0.038871 -2.559232 40 1 0 -5.980386 -1.248723 0.920332 41 1 0 -5.093384 -0.310779 -3.178837 42 1 0 -3.674508 1.985765 2.323227 43 1 0 3.095504 -1.142854 3.228716 44 1 0 -3.115375 4.364658 -1.054306 45 1 0 5.135550 -1.026464 2.245861 46 1 0 3.117152 -0.063409 -1.421413 47 1 0 7.289758 -0.392934 1.237859 48 1 0 5.290493 0.564285 -2.449038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445208 0.000000 3 F 8.740798 4.679108 0.000000 4 O 4.531170 4.239642 6.295505 0.000000 5 N 4.975347 3.364230 6.045469 2.987547 0.000000 6 N 2.561263 5.341511 8.682140 3.077941 4.877079 7 N 5.885718 4.488493 6.301484 2.864210 1.349051 8 N 7.044830 4.505772 5.881192 4.817673 2.186429 9 N 9.345239 12.848301 15.736814 9.505690 11.254026 10 C 3.802545 2.863795 5.661152 1.407413 2.463459 11 C 2.834493 3.114964 6.351292 2.387163 3.818182 12 C 3.569666 2.876018 6.369619 2.406302 1.450889 13 C 4.990084 2.363657 4.129345 2.416661 2.826815 14 C 3.953320 4.139052 6.363521 2.816021 5.007970 15 C 1.744595 4.162391 7.820709 2.981232 4.309005 16 C 5.225278 1.351439 3.585374 3.725951 3.282094 17 C 6.219521 3.611942 3.610829 2.754456 3.633727 18 C 2.535025 6.261094 9.942642 4.323558 5.696787 19 C 6.536652 2.337061 2.342683 4.862683 4.317354 20 C 7.373654 4.107464 2.352154 4.144163 4.593218 21 C 5.819998 3.387748 5.776083 4.225360 1.341447 22 C 1.715286 6.012195 10.129746 5.046947 5.832879 23 C 7.480497 3.588234 1.340380 4.991890 4.852440 24 C 3.981062 7.642379 11.096773 5.128579 6.701381 25 C 7.008991 4.998759 6.173566 4.079974 2.086749 26 C 4.698533 8.732943 12.401733 6.498272 7.844206 27 C 4.972832 8.058128 11.024869 4.851823 6.792667 28 C 6.073797 10.008014 13.503429 7.428411 8.888980 29 C 6.290265 9.423030 12.245318 6.034301 7.973151 30 C 6.755954 10.316535 13.431365 7.227947 8.945157 31 C 8.189655 11.715450 14.696451 8.467050 10.207055 32 H 2.789486 2.388411 6.068833 3.304393 4.041756 33 H 3.266378 3.868690 7.410825 2.536521 2.078911 34 H 3.217203 2.282742 6.429425 3.350187 2.061173 35 H 4.400531 4.969133 6.901709 2.509088 5.191865 36 H 4.818697 3.953026 5.428800 3.121378 5.134230 37 H 3.891933 4.676398 7.063221 3.836937 5.915731 38 H 5.159570 4.537176 6.319929 0.973347 2.547403 39 H 6.418806 4.489451 4.494666 2.348255 3.909709 40 H 6.954167 2.580227 2.608353 5.832386 4.986488 41 H 8.325937 5.190384 2.590260 4.773613 5.423867 42 H 5.677449 2.969892 5.834683 4.872799 2.128581 43 H 2.451435 6.819110 11.090014 6.079006 6.630608 44 H 7.964874 5.997828 6.591537 4.683173 3.127514 45 H 4.424227 8.706453 12.639431 6.988292 8.074092 46 H 4.904653 7.433960 10.098358 3.923186 6.120166 47 H 6.774749 10.869992 14.499979 8.468504 9.802220 48 H 7.116396 9.900521 12.364265 6.202009 8.288311 6 7 8 9 10 6 N 0.000000 7 N 5.225514 0.000000 8 N 7.050273 2.253777 0.000000 9 N 7.614844 10.960833 13.052253 0.000000 10 C 3.212879 2.969825 4.412051 10.374896 0.000000 11 C 2.488263 4.469032 5.834487 10.046919 1.555584 12 C 3.591394 2.427727 3.601609 10.460395 1.547728 13 C 4.647651 3.293885 4.151216 11.797786 1.531808 14 C 2.992417 5.403070 6.896101 10.062935 2.546810 15 C 1.296328 4.946040 6.476592 8.869396 2.534440 16 C 5.514799 4.082367 4.243356 12.911654 2.561604 17 C 5.449917 3.619017 4.525916 12.159852 2.551302 18 C 1.380662 6.098992 7.853514 6.862613 4.405062 19 C 6.840163 4.972511 4.702780 14.201441 3.854649 20 C 6.787167 4.587836 4.960423 13.510098 3.842432 21 C 6.101898 2.198887 1.322836 12.518743 3.526279 22 C 2.315792 6.493442 7.948595 7.761800 4.760127 23 C 7.360862 5.157793 5.022459 14.445772 4.320777 24 C 2.460626 6.875689 8.792319 5.387734 5.526985 25 C 6.532860 1.321990 1.355535 12.113362 4.072701 26 C 3.739784 8.074077 9.903545 4.831538 6.815594 27 C 2.842105 6.699332 8.796913 4.832307 5.589067 28 C 4.878006 8.966595 10.884717 3.509080 7.921501 29 C 4.226378 7.746851 9.884992 3.508827 6.890141 30 C 5.071020 8.819316 10.875327 2.595993 7.952573 31 C 6.474974 9.978935 12.060702 1.158045 9.282759 32 H 3.328704 4.933622 5.913543 10.941298 2.140814 33 H 3.035491 2.721134 4.204830 9.489749 2.159647 34 H 3.997123 3.302519 3.914456 11.067874 2.200634 35 H 2.751862 5.337115 7.093732 9.272244 2.809874 36 H 4.032448 5.492044 6.787341 11.025334 2.769189 37 H 3.215032 6.409109 7.848846 10.085127 3.494359 38 H 3.798457 2.055061 4.152779 9.742101 1.936732 39 H 5.212343 3.576216 4.907714 11.445751 2.725026 40 H 7.583255 5.776299 5.184734 15.052156 4.715179 41 H 7.523119 5.202375 5.605054 13.908798 4.717931 42 H 6.401461 3.226311 2.155168 13.074456 3.916727 43 H 3.358685 7.323980 8.676125 7.724924 5.770568 44 H 7.266022 2.101905 2.150991 12.362583 4.910822 45 H 4.092366 8.465259 10.136874 5.635995 7.100546 46 H 2.469836 5.933612 8.093165 5.651563 4.805776 47 H 5.842752 9.923734 11.779741 3.488837 8.902649 48 H 4.861705 7.895048 10.096089 3.487788 7.224572 11 12 13 14 15 11 C 0.000000 12 C 2.543255 0.000000 13 C 2.521219 2.530174 0.000000 14 C 1.530750 3.902230 3.059859 0.000000 15 C 1.507530 2.889394 3.861630 2.489861 0.000000 16 C 3.167305 3.064968 1.393628 3.840973 4.494093 17 C 3.548450 3.660966 1.395496 3.583126 4.888626 18 C 3.670966 4.424940 5.880382 4.269833 2.216363 19 C 4.441331 4.372732 2.449611 4.854326 5.829410 20 C 4.722955 4.816422 2.436795 4.642806 6.144800 21 C 4.797972 2.527963 3.431366 6.003059 5.393901 22 C 3.914114 4.505963 6.162157 4.777068 2.434734 23 C 5.056796 5.074301 2.788969 5.161902 6.512659 24 C 4.940028 5.572508 7.019605 5.312267 3.585315 25 C 5.598247 3.473841 4.010372 6.515965 6.180186 26 C 6.159207 6.718241 8.317129 6.568990 4.720220 27 C 5.225231 5.824108 7.024552 5.364853 4.127734 28 C 7.354329 7.857728 9.422458 7.643259 5.971405 29 C 6.588596 7.105869 8.298783 6.631828 5.513371 30 C 7.537462 8.025629 9.413490 7.669310 6.301396 31 C 8.921383 9.363594 10.722068 8.981317 7.721538 32 H 1.095003 2.806586 2.643418 2.158945 2.117190 33 H 2.859318 1.092730 3.455197 4.189681 2.642419 34 H 2.721652 1.089877 2.897714 4.203667 3.033267 35 H 2.160538 4.172182 3.509971 1.090486 2.737865 36 H 2.170085 4.239895 2.691118 1.092347 3.443562 37 H 2.162233 4.697341 4.010184 1.092019 2.722375 38 H 3.227534 2.449994 2.685852 3.766287 3.750270 39 H 3.734898 3.917323 2.133569 3.577124 4.908241 40 H 5.159495 5.044453 3.426079 5.646080 6.479922 41 H 5.603899 5.735813 3.423560 5.339133 6.998936 42 H 4.942069 2.860819 3.752441 6.230025 5.528630 43 H 4.948885 5.363630 7.158829 5.825813 3.494304 44 H 6.457710 4.456933 4.797538 7.243125 7.037810 45 H 6.334032 6.888621 8.583726 6.862871 4.839068 46 H 4.580898 5.214663 6.173231 4.623528 3.727964 47 H 8.291506 8.765943 10.410345 8.611924 6.866397 48 H 7.060381 7.542804 8.549988 6.972609 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373297 0.000000 18 C 6.634363 6.767409 0.000000 19 C 1.383897 2.789572 7.991692 0.000000 20 C 2.756154 1.392108 8.106810 2.428067 0.000000 21 C 3.402152 4.185780 6.869855 4.129365 4.805607 22 C 6.652184 7.246979 1.368366 8.007792 8.521324 23 C 2.362381 2.386061 8.617083 1.386680 1.385394 24 C 7.910888 7.745665 1.475042 9.258132 9.116821 25 C 4.534033 4.153752 7.384583 5.130610 4.786097 26 C 9.125894 9.106529 2.508045 10.487339 10.473576 27 C 8.099114 7.515958 2.484366 9.395258 8.888293 28 C 10.321853 10.100908 3.778907 11.674711 11.479317 29 C 9.422599 8.687481 3.763788 10.700382 10.047106 30 C 10.454071 9.913263 4.266644 11.770829 11.285945 31 C 11.808062 11.138964 5.704576 13.109368 12.500270 32 H 2.766027 3.846481 4.315030 3.985921 4.811372 33 H 4.123123 4.471026 3.659742 5.449192 5.722637 34 H 2.942153 4.210307 4.680654 4.230055 5.210143 35 H 4.551514 3.774180 4.071459 5.567635 4.933234 36 H 3.381377 2.958568 5.335333 4.156384 3.803008 37 H 4.574594 4.589440 4.289956 5.532231 5.540335 38 H 3.962583 2.851471 4.917944 5.012508 4.165483 39 H 3.355048 1.083639 6.547024 3.873175 2.148344 40 H 2.153601 3.872204 8.656515 1.082679 3.413379 41 H 3.839194 2.167386 8.869478 3.400541 1.083203 42 H 3.335758 4.694258 7.094868 3.997923 5.205601 43 H 7.567731 8.282052 2.213668 8.914839 9.544828 44 H 5.408220 4.672976 8.125252 5.877174 5.188567 45 H 9.249406 9.498230 2.735421 10.614194 10.840149 46 H 7.330293 6.550763 2.673371 8.581536 7.912125 47 H 11.257947 11.134357 4.655196 12.619737 12.511446 48 H 9.761714 8.771314 4.633859 10.983821 10.096029 21 22 23 24 25 21 C 0.000000 22 C 6.837543 0.000000 23 C 4.756935 8.826078 0.000000 24 C 7.934402 2.536663 9.768300 0.000000 25 C 2.091517 7.702210 5.217806 8.162962 0.000000 26 C 9.018645 3.022648 11.072147 1.401361 9.328859 27 C 8.099623 3.766670 9.713941 1.400854 7.980010 28 C 10.094889 4.404425 12.174899 2.421960 10.202948 29 C 9.280449 4.948017 10.948756 2.422022 8.981466 30 C 10.212256 5.203000 12.118379 2.791741 10.044278 31 C 11.474592 6.616753 13.395394 4.229689 11.163226 32 H 4.769772 4.230537 4.838559 5.697227 5.924785 33 H 3.245716 3.817155 6.102097 4.692377 3.888673 34 H 2.642763 4.444564 5.188319 5.971828 4.134683 35 H 6.321383 4.870035 5.694025 4.863410 6.510842 36 H 5.984719 5.798479 4.302470 6.375292 6.461793 37 H 6.875242 4.677830 5.930632 5.330693 7.535802 38 H 3.771025 5.622236 5.056950 5.623061 3.251126 39 H 4.681075 7.217010 3.372269 7.354047 4.238522 40 H 4.581388 8.524532 2.163045 9.986845 5.829147 41 H 5.642488 9.388678 2.141529 9.781007 5.300486 42 H 1.081184 6.861598 4.882836 8.273494 3.152440 43 H 7.557210 1.079923 9.796699 2.941655 8.488167 44 H 3.135856 8.551608 5.751149 8.775086 1.080504 45 H 9.163578 2.727109 11.317274 2.161981 9.695721 46 H 7.453825 4.030930 8.803042 2.146679 7.217741 47 H 10.969593 5.068283 13.169587 3.406311 11.139997 48 H 9.609336 5.890244 11.100476 3.406707 9.085267 26 27 28 29 30 26 C 0.000000 27 C 2.416566 0.000000 28 C 1.385774 2.791379 0.000000 29 C 2.790974 1.386786 2.428611 0.000000 30 C 2.407464 2.407685 1.400219 1.399186 0.000000 31 C 3.721614 3.722289 2.455573 2.455198 1.437948 32 H 6.805465 6.152569 8.075650 7.531574 8.391744 33 H 5.792966 4.970937 6.892290 6.215308 7.072766 34 H 7.002980 6.439073 8.235296 7.760380 8.567913 35 H 6.183547 4.662664 7.124013 5.845951 6.978208 36 H 7.650797 6.349593 8.708474 7.585086 8.678729 37 H 6.460963 5.534903 7.554650 6.775571 7.690581 38 H 6.962214 5.266794 7.824938 6.356761 7.560583 39 H 8.744900 6.945229 9.631350 8.024821 9.310672 40 H 11.157848 10.230677 12.393586 11.562636 12.577972 41 H 11.162283 9.422090 12.094321 10.501856 11.793388 42 H 9.287940 8.600129 10.443805 9.835639 10.691517 43 H 2.916242 4.304093 4.246870 5.302287 5.276858 44 H 9.947721 8.448118 10.721004 9.340620 10.442380 45 H 1.084505 3.404040 2.133974 3.875352 3.386142 46 H 3.394478 1.083546 3.874847 2.148451 3.394335 47 H 2.149194 3.875443 1.084097 3.409319 2.156928 48 H 3.875146 2.150590 3.409204 1.084200 2.155481 31 32 33 34 35 31 C 0.000000 32 H 9.800973 0.000000 33 H 8.398383 3.329252 0.000000 34 H 9.946602 2.562175 1.782543 0.000000 35 H 8.226794 3.061653 4.269449 4.699612 0.000000 36 H 9.963302 2.502389 4.747977 4.521933 1.777486 37 H 9.003187 2.488156 4.909120 4.831497 1.774750 38 H 8.741046 4.038709 2.567932 3.507123 3.450555 39 H 10.467658 4.300842 4.513807 4.670896 3.444195 40 H 13.943002 4.520793 6.127548 4.696431 6.453836 41 H 12.943593 5.785537 6.577251 6.217590 5.484361 42 H 12.000550 4.678459 3.636416 2.534654 6.707243 43 H 6.618926 5.166647 4.632008 5.206364 5.932649 44 H 11.473220 6.864911 4.778299 5.186476 7.124785 45 H 4.587363 6.825706 5.997795 7.007248 6.638790 46 H 4.600738 5.592640 4.466883 5.938889 3.822600 47 H 2.674314 8.951010 7.787209 9.075538 8.138627 48 H 2.673179 8.068035 6.700717 8.300098 6.074518 36 37 38 39 40 36 H 0.000000 37 H 1.773970 0.000000 38 H 3.963788 4.801168 0.000000 39 H 3.095188 4.632303 2.389982 0.000000 40 H 4.975698 6.201193 5.988257 4.955788 0.000000 41 H 4.460162 6.229831 4.724787 2.501800 4.297638 42 H 6.205481 6.991609 4.582311 5.346820 4.212731 43 H 6.842757 5.655016 6.600518 8.271960 9.365449 44 H 7.148538 8.296887 3.768157 4.599354 6.604357 45 H 7.950348 6.660383 7.482468 9.248754 11.196895 46 H 5.533745 4.945961 4.345111 5.923240 9.468576 47 H 9.688645 8.459999 8.859338 10.690991 13.301501 48 H 7.840738 7.199545 6.449049 8.003395 11.902620 41 42 43 44 45 41 H 0.000000 42 H 6.128624 0.000000 43 H 10.431058 7.512738 0.000000 44 H 5.503259 4.168871 9.340877 0.000000 45 H 11.600459 9.311103 2.267452 10.393896 0.000000 46 H 8.400157 8.021726 4.773821 7.654211 4.295382 47 H 13.147477 11.271706 4.702941 11.668569 2.461309 48 H 10.446207 10.255065 6.322118 9.329884 4.959493 46 47 48 46 H 0.000000 47 H 4.958927 0.000000 48 H 2.484637 4.301922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894021 0.0617399 0.0598226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732443522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000007 -0.000017 -0.000002 Rot= 1.000000 -0.000004 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2257 2125. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004403 -0.000003164 -0.000010732 2 9 0.000000843 -0.000001724 -0.000001527 3 9 -0.000004076 0.000000175 0.000000134 4 8 -0.000001749 0.000000075 -0.000005823 5 7 -0.000003590 -0.000002778 0.000004472 6 7 0.000004988 0.000000508 0.000002604 7 7 0.000006700 0.000000936 0.000004264 8 7 0.000000847 -0.000000196 -0.000000118 9 7 -0.000004511 0.000001687 0.000001527 10 6 0.000005863 -0.000004833 0.000006290 11 6 -0.000001193 0.000007648 -0.000000648 12 6 -0.000001353 -0.000000797 -0.000000114 13 6 -0.000005693 0.000000725 -0.000008924 14 6 0.000000394 -0.000003150 -0.000003960 15 6 0.000003750 -0.000001670 0.000005619 16 6 0.000000512 -0.000002039 0.000008600 17 6 0.000002499 0.000002290 0.000003078 18 6 -0.000008754 -0.000000691 -0.000007231 19 6 -0.000001448 -0.000000253 -0.000003166 20 6 -0.000006595 0.000000633 0.000000052 21 6 0.000009375 -0.000003363 0.000002581 22 6 0.000005263 -0.000004735 0.000003544 23 6 0.000007627 0.000003602 0.000000388 24 6 0.000001645 -0.000000340 -0.000001477 25 6 -0.000009781 0.000000514 0.000010775 26 6 0.000005625 0.000001284 -0.000003812 27 6 -0.000001197 0.000002036 -0.000005564 28 6 -0.000007346 -0.000003001 0.000001667 29 6 0.000001045 0.000000457 0.000003433 30 6 0.000001200 0.000002799 -0.000004144 31 6 0.000002998 0.000003343 -0.000005076 32 1 0.000000193 -0.000002752 -0.000000054 33 1 -0.000000676 -0.000001018 0.000002290 34 1 -0.000000798 -0.000004034 0.000001222 35 1 0.000000084 0.000002686 -0.000002267 36 1 -0.000000169 0.000001861 -0.000002768 37 1 -0.000000502 0.000001039 -0.000004827 38 1 0.000000864 0.000002768 0.000002926 39 1 0.000000467 0.000003298 0.000002055 40 1 0.000001367 -0.000001911 0.000001685 41 1 -0.000000260 0.000003857 0.000000813 42 1 -0.000001984 -0.000001486 0.000003256 43 1 0.000001650 -0.000003432 -0.000002536 44 1 -0.000000998 0.000001256 0.000006475 45 1 0.000000870 -0.000002764 -0.000000948 46 1 0.000000885 0.000002051 -0.000001095 47 1 0.000001178 -0.000001259 -0.000000824 48 1 -0.000001660 0.000003861 -0.000002115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010775 RMS 0.000003682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007311 RMS 0.000001628 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= -5.51D-09 DEPred=-4.47D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.49D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00164 0.00313 0.00439 0.00519 0.00742 Eigenvalues --- 0.00914 0.00993 0.01320 0.01393 0.01520 Eigenvalues --- 0.01719 0.01763 0.01797 0.02032 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02182 Eigenvalues --- 0.02185 0.02198 0.02204 0.02209 0.02214 Eigenvalues --- 0.02237 0.02252 0.02273 0.02280 0.02293 Eigenvalues --- 0.02411 0.02490 0.02511 0.02562 0.02792 Eigenvalues --- 0.03927 0.04615 0.04896 0.05135 0.05520 Eigenvalues --- 0.05649 0.05713 0.05811 0.06707 0.07030 Eigenvalues --- 0.07300 0.07844 0.08473 0.09248 0.12434 Eigenvalues --- 0.14755 0.15822 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16010 Eigenvalues --- 0.16018 0.16045 0.16102 0.16480 0.16998 Eigenvalues --- 0.17335 0.19336 0.20346 0.21997 0.22339 Eigenvalues --- 0.22691 0.23313 0.23638 0.23912 0.24107 Eigenvalues --- 0.24277 0.24389 0.24817 0.24939 0.25014 Eigenvalues --- 0.25145 0.25373 0.25820 0.25986 0.27013 Eigenvalues --- 0.28069 0.29265 0.29344 0.30275 0.31276 Eigenvalues --- 0.31612 0.33280 0.33661 0.34045 0.34503 Eigenvalues --- 0.34548 0.34593 0.34603 0.34876 0.35294 Eigenvalues --- 0.35440 0.35479 0.35501 0.35549 0.35610 Eigenvalues --- 0.35686 0.35887 0.35955 0.36172 0.36338 Eigenvalues --- 0.37081 0.39603 0.39860 0.41893 0.42580 Eigenvalues --- 0.43047 0.43793 0.45204 0.45825 0.46670 Eigenvalues --- 0.46753 0.47214 0.47429 0.47574 0.47761 Eigenvalues --- 0.48081 0.49333 0.49938 0.51499 0.52880 Eigenvalues --- 0.53244 0.54303 0.55804 0.56718 0.61738 Eigenvalues --- 0.63343 0.65400 1.29866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.96658715D-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: 2.16920 -1.16920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022731 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29681 -0.00001 0.00001 -0.00002 -0.00001 3.29680 R2 3.24142 0.00000 -0.00000 0.00001 0.00000 3.24142 R3 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R4 2.53295 0.00000 0.00001 0.00000 0.00001 2.53296 R5 2.65962 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00001 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53497 -0.00000 -0.00000 -0.00000 -0.00001 2.53496 R10 2.44970 -0.00000 -0.00001 0.00000 -0.00001 2.44970 R11 2.60907 -0.00001 0.00001 -0.00001 -0.00000 2.60907 R12 2.49820 0.00001 -0.00000 0.00001 0.00000 2.49820 R13 2.49980 0.00000 -0.00001 0.00001 0.00000 2.49980 R14 2.56159 -0.00001 0.00000 -0.00001 -0.00001 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93963 -0.00000 -0.00001 -0.00000 -0.00001 2.93962 R17 2.92478 0.00000 -0.00001 0.00000 -0.00001 2.92477 R18 2.89470 0.00000 -0.00000 0.00001 0.00001 2.89470 R19 2.89270 0.00000 0.00000 0.00001 0.00001 2.89270 R20 2.84882 0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63358 0.00000 -0.00001 0.00001 -0.00000 2.63357 R25 2.63711 -0.00000 0.00001 -0.00001 -0.00000 2.63710 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61519 -0.00000 0.00001 -0.00000 0.00001 2.61519 R30 2.63070 0.00000 -0.00000 0.00000 0.00000 2.63070 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58584 0.00000 -0.00000 0.00001 0.00000 2.58584 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62044 0.00000 -0.00001 0.00000 -0.00001 2.62044 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00001 -0.00000 0.00000 2.61802 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64819 0.00000 -0.00000 0.00000 0.00000 2.64819 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64723 R42 2.04186 0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61873 -0.00001 -0.00000 -0.00001 -0.00001 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64603 0.00000 -0.00000 0.00000 0.00000 2.64603 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04884 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001260 0.000006 NO RMS Displacement 0.000227 0.000004 NO Predicted change in Energy=-2.542702D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757803 -1.550544 2.613108 2 9 0 -3.555489 -0.924135 1.740477 3 9 0 -6.938775 -0.986864 -1.491165 4 8 0 -0.783520 0.306771 -1.221906 5 7 0 -2.203829 2.004664 0.784385 6 7 0 1.569212 -1.036976 0.238681 7 7 0 -1.994797 2.742530 -0.325479 8 7 0 -3.829649 3.466448 0.764835 9 7 0 8.696830 0.780403 -1.731111 10 6 0 -1.506670 -0.179501 -0.116733 11 6 0 -0.867564 -1.537861 0.290987 12 6 0 -1.387750 0.834102 1.046844 13 6 0 -2.976272 -0.397545 -0.489794 14 6 0 -0.783462 -2.491171 -0.903722 15 6 0 0.498721 -1.349500 0.899616 16 6 0 -3.934636 -0.764282 0.453200 17 6 0 -3.420304 -0.237753 -1.803076 18 6 0 2.669106 -0.932634 1.066672 19 6 0 -5.270071 -0.968415 0.152992 20 6 0 -4.752063 -0.433574 -2.158096 21 6 0 -3.306524 2.438746 1.412960 22 6 0 2.416182 -1.173622 2.389694 23 6 0 -5.651850 -0.795634 -1.168847 24 6 0 3.973888 -0.574157 0.479484 25 6 0 -2.993551 3.608025 -0.292692 26 6 0 5.158126 -0.666866 1.222989 27 6 0 4.034195 -0.131522 -0.848234 28 6 0 6.375383 -0.317323 0.660439 29 6 0 5.247002 0.219028 -1.422158 30 6 0 6.420956 0.127800 -0.666363 31 6 0 7.681621 0.489283 -1.256068 32 1 0 -1.519495 -1.969400 1.057665 33 1 0 -0.343424 1.144341 1.131651 34 1 0 -1.718781 0.407434 1.993527 35 1 0 -0.125169 -2.073290 -1.666077 36 1 0 -1.773521 -2.651099 -1.336654 37 1 0 -0.383466 -3.455387 -0.583106 38 1 0 -1.026557 1.241629 -1.341823 39 1 0 -2.695084 0.039028 -2.559198 40 1 0 -5.980312 -1.248816 0.920538 41 1 0 -5.093651 -0.310547 -3.178641 42 1 0 -3.674487 1.985765 2.323109 43 1 0 3.095469 -1.143199 3.228667 44 1 0 -3.115161 4.364760 -1.054303 45 1 0 5.135439 -1.025829 2.246114 46 1 0 3.117278 -0.063986 -1.421620 47 1 0 7.289643 -0.392267 1.238177 48 1 0 5.290624 0.563759 -2.449168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445037 0.000000 3 F 8.740715 4.679110 0.000000 4 O 4.531294 4.239652 6.295487 0.000000 5 N 4.975439 3.364367 6.045419 2.987528 0.000000 6 N 2.561257 5.341412 8.682207 3.078038 4.877008 7 N 5.885795 4.488693 6.301596 2.864209 1.349051 8 N 7.044929 4.506025 5.881172 4.817634 2.186432 9 N 9.345250 12.848217 15.736993 9.505822 11.253928 10 C 3.802581 2.863802 5.661154 1.407414 2.463457 11 C 2.834470 3.114902 6.351320 2.387169 3.818184 12 C 3.569750 2.876042 6.369559 2.406324 1.450891 13 C 4.990062 2.363661 4.129343 2.416652 2.826802 14 C 3.953273 4.139024 6.363640 2.815976 5.007962 15 C 1.744591 4.162283 7.820722 2.981314 4.308999 16 C 5.225169 1.351438 3.585380 3.725945 3.282140 17 C 6.219540 3.611947 3.610830 2.754432 3.633621 18 C 2.535026 6.260963 9.942678 4.323695 5.696744 19 C 6.536536 2.337062 2.342684 4.862672 4.317372 20 C 7.373644 4.107470 2.352155 4.144140 4.593115 21 C 5.820098 3.387953 5.775984 4.225326 1.341443 22 C 1.715286 6.012036 10.129717 5.047109 5.832925 23 C 7.480423 3.588232 1.340385 4.991868 4.852385 24 C 3.981066 7.642258 11.096847 5.128713 6.701303 25 C 7.009076 4.999002 6.173664 4.079944 2.086749 26 C 4.698528 8.732758 12.401776 6.498357 7.843967 27 C 4.972852 8.058099 11.025019 4.852022 6.792767 28 C 6.073793 10.007843 13.503499 7.428500 8.888749 29 C 6.290283 9.422999 12.245493 6.034484 7.973217 30 C 6.755966 10.316438 13.431500 7.228080 8.945066 31 C 8.189669 11.715360 14.696607 8.467178 10.206956 32 H 2.789431 2.388322 6.068815 3.304400 4.041804 33 H 3.266469 3.868672 7.410793 2.536620 2.078907 34 H 3.217301 2.282675 6.429268 3.350202 2.061175 35 H 4.400492 4.969131 6.901895 2.509065 5.191850 36 H 4.818655 3.953042 5.428941 3.121260 5.134209 37 H 3.891876 4.676323 7.063304 3.836919 5.915735 38 H 5.159616 4.537246 6.320032 0.973347 2.547343 39 H 6.418871 4.489452 4.494671 2.348214 3.909553 40 H 6.953993 2.580210 2.608368 5.832372 4.986532 41 H 8.325950 5.190390 2.590263 4.773585 5.423730 42 H 5.677567 2.970040 5.834448 4.872764 2.128582 43 H 2.451434 6.818940 11.089965 6.079192 6.630695 44 H 7.964959 5.998091 6.591718 4.683152 3.127515 45 H 4.424219 8.706218 12.639439 6.988352 8.073747 46 H 4.904692 7.434012 10.098552 3.923465 6.120453 47 H 6.774731 10.869778 14.500026 8.468568 9.801899 48 H 7.116417 9.900539 12.364482 6.202213 8.288480 6 7 8 9 10 6 N 0.000000 7 N 5.225429 0.000000 8 N 7.050203 2.253779 0.000000 9 N 7.614846 10.960686 13.052098 0.000000 10 C 3.212885 2.969867 4.412067 10.374924 0.000000 11 C 2.488272 4.469053 5.834516 10.046933 1.555582 12 C 3.591335 2.427730 3.601616 10.460338 1.547722 13 C 4.647684 3.293989 4.151239 11.797870 1.531812 14 C 2.992464 5.403085 6.896127 10.062987 2.546803 15 C 1.296324 4.946030 6.476597 8.869396 2.534454 16 C 5.514773 4.082529 4.243491 12.911669 2.561604 17 C 5.450027 3.619040 4.525797 12.160048 2.551302 18 C 1.380661 6.098927 7.853460 6.862619 4.405084 19 C 6.840163 4.972672 4.702891 14.201497 3.854650 20 C 6.787279 4.587880 4.960297 13.510321 3.842433 21 C 6.101834 2.198881 1.322836 12.518618 3.526280 22 C 2.315791 6.493470 7.948636 7.761816 4.760170 23 C 7.360919 5.157898 5.022438 14.445922 4.320774 24 C 2.460621 6.875579 8.792218 5.387740 5.527002 25 C 6.532778 1.321992 1.355532 12.113195 4.072729 26 C 3.739806 8.073788 9.903246 4.831534 6.815562 27 C 2.842072 6.699418 8.797012 4.832312 5.589149 28 C 4.878019 8.966307 10.884415 3.509078 7.921474 29 C 4.226354 7.746897 9.885052 3.508833 6.890213 30 C 5.071019 8.819179 10.875192 2.595993 7.952596 31 C 6.474974 9.978787 12.060551 1.158044 9.282783 32 H 3.328702 4.933689 5.913629 10.941297 2.140821 33 H 3.035410 2.721116 4.204818 9.489681 2.159667 34 H 3.997087 3.302522 3.914462 11.067836 2.200609 35 H 2.751904 5.337119 7.093744 9.272295 2.809885 36 H 4.032485 5.492056 6.787363 11.025382 2.769155 37 H 3.215120 6.409130 7.848881 10.085217 3.494356 38 H 3.798427 2.055031 4.152729 9.742100 1.936741 39 H 5.212497 3.576147 4.907509 11.446006 2.725017 40 H 7.583213 5.776481 5.184912 15.052158 4.715171 41 H 7.523265 5.202375 5.604855 13.909093 4.717932 42 H 6.401420 3.226309 2.155160 13.074367 3.916711 43 H 3.358685 7.324047 8.676207 7.724952 5.770624 44 H 7.265942 2.101910 2.150981 12.362395 4.910864 45 H 4.092418 8.464862 10.136446 5.635982 7.100488 46 H 2.469781 5.933917 8.093475 5.651564 4.805931 47 H 5.842772 9.923347 11.779321 3.488840 8.902594 48 H 4.861666 7.895218 10.096277 3.487804 7.224673 11 12 13 14 15 11 C 0.000000 12 C 2.543250 0.000000 13 C 2.521227 2.530141 0.000000 14 C 1.530753 3.902220 3.059906 0.000000 15 C 1.507529 2.889390 3.861639 2.489866 0.000000 16 C 3.167281 3.064943 1.393627 3.841001 4.494044 17 C 3.548501 3.660901 1.395496 3.583248 4.888689 18 C 3.670970 4.424910 5.880408 4.269861 2.216361 19 C 4.441326 4.372694 2.449608 4.854389 5.829377 20 C 4.723006 4.816352 2.436794 4.642947 6.144856 21 C 4.797994 2.527967 3.431339 6.003078 5.393906 22 C 3.914106 4.506008 6.162167 4.777054 2.434732 23 C 5.056818 5.074237 2.788962 5.162010 6.512668 24 C 4.940032 5.572455 7.019645 5.312305 3.585311 25 C 5.598271 3.473845 4.010453 6.515983 6.180179 26 C 6.159237 6.718067 8.317126 6.569129 4.720234 27 C 5.225214 5.824195 7.024663 5.364778 4.127714 28 C 7.354352 7.857565 9.422469 7.643381 5.971411 29 C 6.588584 7.105928 8.298897 6.631776 5.513354 30 C 7.537471 8.025574 9.413557 7.669354 6.301394 31 C 8.921393 9.363536 10.722142 8.981363 7.721538 32 H 1.095005 2.806617 2.643399 2.158942 2.117180 33 H 2.859308 1.092729 3.455196 4.189669 2.642403 34 H 2.721651 1.089879 2.897612 4.203663 3.033278 35 H 2.160541 4.172168 3.510065 1.090487 2.737862 36 H 2.170086 4.239872 2.691150 1.092348 3.443566 37 H 2.162244 4.697345 4.010206 1.092018 2.722403 38 H 3.227523 2.449953 2.685933 3.766275 3.750263 39 H 3.734964 3.917244 2.133564 3.577262 4.908339 40 H 5.159464 5.044416 3.426070 5.646116 6.479849 41 H 5.603965 5.735734 3.423559 5.339298 6.999016 42 H 4.942091 2.860829 3.752344 6.230041 5.528652 43 H 4.948874 5.363705 7.158840 5.825786 3.494301 44 H 6.457742 4.456939 4.797657 7.243155 7.037806 45 H 6.334094 6.888366 8.583693 6.863096 4.839108 46 H 4.580862 5.214898 6.173404 4.623334 3.727938 47 H 8.291537 8.765714 10.410328 8.612094 6.866407 48 H 7.060350 7.542935 8.550136 6.972483 6.151199 16 17 18 19 20 16 C 0.000000 17 C 2.373300 0.000000 18 C 6.634312 6.767513 0.000000 19 C 1.383901 2.789571 7.991659 0.000000 20 C 2.756161 1.392109 8.106907 2.428069 0.000000 21 C 3.402213 4.185628 6.869809 4.129381 4.805440 22 C 6.652102 7.247051 1.368368 8.007711 8.521373 23 C 2.362381 2.386059 8.617113 1.386676 1.385394 24 C 7.910853 7.745794 1.475044 9.258122 9.116952 25 C 4.534210 4.153719 7.384520 5.130788 4.786086 26 C 9.125809 9.106628 2.508045 10.487284 10.473682 27 C 8.099160 7.516154 2.484374 9.395329 8.888493 28 C 10.321784 10.101026 3.778905 11.674675 11.479448 29 C 9.422650 8.687689 3.763794 10.700464 10.047328 30 C 10.454068 9.913433 4.266651 11.770860 11.286132 31 C 11.808068 11.139145 5.704584 13.109411 12.500473 32 H 2.765972 3.846495 4.315013 3.985878 4.811381 33 H 4.123098 4.471018 3.659697 5.449161 5.722618 34 H 2.942030 4.210183 4.680640 4.229916 5.209997 35 H 4.551581 3.774372 4.071485 5.567745 4.933447 36 H 3.381431 2.958663 5.335357 4.156481 3.803143 37 H 4.574581 4.589541 4.290017 5.532249 5.540451 38 H 3.962665 2.851553 4.917946 5.012602 4.165574 39 H 3.355047 1.083639 6.547182 3.873174 2.148348 40 H 2.153594 3.872204 8.656429 1.082679 3.413386 41 H 3.839200 2.167387 8.869615 3.400543 1.083203 42 H 3.335714 4.694043 7.094846 3.997808 5.205340 43 H 7.567640 8.282124 2.213673 8.914740 9.544871 44 H 5.408436 4.672997 8.125187 5.877411 5.188624 45 H 9.249282 9.498302 2.735428 10.614099 10.840227 46 H 7.330407 6.551006 2.673389 8.581668 7.912365 47 H 11.257844 11.134454 4.655188 12.619667 12.511558 48 H 9.761807 8.771552 4.633863 10.983946 10.096285 21 22 23 24 25 21 C 0.000000 22 C 6.837586 0.000000 23 C 4.756837 8.826055 0.000000 24 C 7.934315 2.536673 9.768362 0.000000 25 C 2.091509 7.702243 5.217893 8.162849 0.000000 26 C 9.018382 3.022625 11.072175 1.401362 9.328548 27 C 8.099718 3.766711 9.714078 1.400856 7.980103 28 C 10.094629 4.404412 12.174951 2.421959 10.202634 29 C 9.280508 4.948053 10.948912 2.422024 8.981519 30 C 10.212146 5.203018 12.118493 2.791747 10.044129 31 C 11.474469 6.616773 13.395525 4.229696 11.163061 32 H 4.769849 4.230498 4.838538 5.697215 5.924861 33 H 3.245702 3.817204 6.102064 4.692307 3.888658 34 H 2.642767 4.444616 5.188161 5.971795 4.134685 35 H 6.321389 4.870025 5.694195 4.863445 6.510848 36 H 5.984731 5.798467 4.302598 6.375324 6.461808 37 H 6.875272 4.677822 5.930705 5.330771 7.535826 38 H 3.770964 5.622286 5.057045 5.623049 3.251088 39 H 4.680870 7.217138 3.372270 7.354235 4.238381 40 H 4.581456 8.524388 2.163052 9.986781 5.829372 41 H 5.642272 9.388761 2.141533 9.781187 5.300408 42 H 1.081185 6.861662 4.882612 8.273439 3.152430 43 H 7.557291 1.079923 9.796660 2.941673 8.488242 44 H 3.135846 8.551640 5.751311 8.774965 1.080504 45 H 9.163196 2.727052 11.317268 2.161987 9.695288 46 H 7.454109 4.030998 8.803228 2.146684 7.218058 47 H 10.969227 5.068247 13.169614 3.406308 11.139568 48 H 9.609504 5.890288 11.100672 3.406707 9.085455 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385769 2.791376 0.000000 29 C 2.790969 1.386785 2.428606 0.000000 30 C 2.407464 2.407686 1.400220 1.399185 0.000000 31 C 3.721617 3.722290 2.455580 2.455198 1.437949 32 H 6.805479 6.152538 8.075657 7.531548 8.391739 33 H 5.792743 4.971049 6.892088 6.215384 7.072698 34 H 7.002835 6.439163 8.235162 7.760446 8.567878 35 H 6.183683 4.662578 7.124133 5.845890 6.978250 36 H 7.650927 6.349519 8.708589 7.585030 8.678769 37 H 6.461197 5.534808 7.554859 6.775508 7.690665 38 H 6.962105 5.266914 7.824839 6.356862 7.560576 39 H 8.745063 6.945479 9.631533 8.025084 9.310902 40 H 11.157730 10.230702 12.393488 11.562671 12.577948 41 H 11.162447 9.422336 12.094516 10.502132 11.793636 42 H 9.287721 8.600238 10.443590 9.835717 10.691442 43 H 2.916195 4.304163 4.246846 5.302351 5.276890 44 H 9.947391 8.448213 10.720666 9.340673 10.442215 45 H 1.084506 3.404043 2.133965 3.875349 3.386139 46 H 3.394478 1.083545 3.874842 2.148446 3.394331 47 H 2.149186 3.875441 1.084098 3.409318 2.156933 48 H 3.875143 2.150586 3.409203 1.084202 2.155483 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398313 3.329264 0.000000 34 H 9.946564 2.562205 1.782546 0.000000 35 H 8.226837 3.061652 4.269434 4.699606 0.000000 36 H 9.963343 2.502400 4.747954 4.521916 1.777484 37 H 9.003273 2.488142 4.909124 4.831510 1.774750 38 H 8.741037 4.038717 2.567919 3.507081 3.450554 39 H 10.467897 4.300871 4.513800 4.670781 3.444418 40 H 13.942992 4.520723 6.127502 4.696288 6.453917 41 H 12.943863 5.785557 6.577231 6.217440 5.484608 42 H 12.000464 4.678532 3.636419 2.534667 6.707249 43 H 6.618961 5.166599 4.632095 5.206442 5.932630 44 H 11.473035 6.864994 4.778286 5.186480 7.124802 45 H 4.587362 6.825751 5.997466 7.007023 6.639006 46 H 4.600733 5.592595 4.467181 5.939102 3.822371 47 H 2.674330 8.951025 7.786927 9.075339 8.138794 48 H 2.673182 8.067992 6.700884 8.300226 6.074378 36 37 38 39 40 36 H 0.000000 37 H 1.773969 0.000000 38 H 3.963750 4.801164 0.000000 39 H 3.095267 4.632435 2.390028 0.000000 40 H 4.975782 6.201176 5.988346 4.955788 0.000000 41 H 4.460309 6.229981 4.724871 2.501806 4.297649 42 H 6.205484 6.991640 4.582248 5.346581 4.212665 43 H 6.842732 5.654982 6.600597 8.272095 9.365278 44 H 7.148566 8.296921 3.768141 4.599254 6.604644 45 H 7.950563 6.660747 7.482302 9.248893 11.196731 46 H 5.533560 4.945697 4.345384 5.923533 9.468668 47 H 9.688809 8.460283 8.859187 10.691157 13.301364 48 H 7.840609 7.199377 6.449224 8.003685 11.902704 41 42 43 44 45 41 H 0.000000 42 H 6.128321 0.000000 43 H 10.431136 7.512839 0.000000 44 H 5.503247 4.168858 9.340951 0.000000 45 H 11.600597 9.310768 2.267303 10.393440 0.000000 46 H 8.400432 8.022003 4.773924 7.654542 4.295391 47 H 13.147659 11.271391 4.702876 11.668107 2.461287 48 H 10.446516 10.255240 6.322201 9.330085 4.959491 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484623 4.301928 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894041 0.0617402 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6690431715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000003 -0.000021 0.000010 Rot= 1.000000 -0.000007 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 820. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3361 2950. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002169 -0.000003631 -0.000008718 2 9 0.000000460 -0.000001991 -0.000001267 3 9 -0.000000969 0.000001049 0.000001285 4 8 0.000002479 0.000000745 -0.000000755 5 7 0.000001864 0.000002319 0.000006661 6 7 0.000005964 0.000002738 -0.000001010 7 7 0.000002077 -0.000002012 0.000000701 8 7 0.000002514 -0.000001745 0.000000609 9 7 -0.000001050 0.000003052 -0.000001053 10 6 0.000002083 -0.000003833 0.000003136 11 6 -0.000001995 0.000003905 -0.000002227 12 6 -0.000001517 0.000000272 0.000002472 13 6 -0.000003332 0.000000421 -0.000007865 14 6 0.000000209 -0.000001816 -0.000004812 15 6 -0.000000523 -0.000002909 0.000007364 16 6 -0.000003691 -0.000003346 0.000005299 17 6 0.000001566 0.000002015 0.000002684 18 6 -0.000007240 -0.000002870 -0.000007009 19 6 0.000002928 -0.000000160 0.000001734 20 6 -0.000005199 0.000001079 0.000001946 21 6 0.000001675 -0.000008013 0.000004562 22 6 0.000004466 -0.000002224 0.000002450 23 6 0.000002315 0.000002290 -0.000004093 24 6 0.000001631 -0.000000422 -0.000001816 25 6 -0.000006061 0.000004586 0.000009729 26 6 0.000003763 -0.000000081 -0.000002081 27 6 -0.000001785 0.000001558 -0.000003686 28 6 -0.000003320 -0.000002039 0.000001719 29 6 0.000000704 0.000001388 0.000001944 30 6 0.000001428 0.000003036 -0.000005180 31 6 -0.000000794 0.000001200 -0.000000765 32 1 0.000000586 -0.000001122 -0.000001500 33 1 0.000000211 -0.000001757 0.000001376 34 1 0.000000777 -0.000002683 0.000000743 35 1 -0.000000008 0.000002584 -0.000001864 36 1 0.000000023 0.000002022 -0.000002521 37 1 -0.000000328 0.000001242 -0.000003922 38 1 -0.000000519 0.000002348 0.000001957 39 1 -0.000000026 0.000002846 0.000001899 40 1 0.000000062 -0.000001739 0.000000382 41 1 -0.000000675 0.000003648 0.000000879 42 1 -0.000000447 -0.000001715 0.000003889 43 1 0.000001098 -0.000003316 -0.000002651 44 1 0.000000073 0.000000871 0.000005661 45 1 0.000000525 -0.000002289 -0.000002479 46 1 0.000000389 0.000001885 -0.000000426 47 1 0.000000899 -0.000000963 -0.000002017 48 1 -0.000001120 0.000003578 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009729 RMS 0.000002994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005671 RMS 0.000001135 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= -3.05D-09 DEPred=-2.54D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.87D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00288 0.00440 0.00514 0.00743 Eigenvalues --- 0.00907 0.00986 0.01342 0.01415 0.01526 Eigenvalues --- 0.01750 0.01779 0.01799 0.02035 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02177 0.02182 Eigenvalues --- 0.02185 0.02197 0.02204 0.02209 0.02213 Eigenvalues --- 0.02237 0.02253 0.02273 0.02281 0.02294 Eigenvalues --- 0.02416 0.02497 0.02522 0.02642 0.02800 Eigenvalues --- 0.03982 0.04730 0.04903 0.05140 0.05524 Eigenvalues --- 0.05644 0.05714 0.05816 0.06694 0.07090 Eigenvalues --- 0.07520 0.07915 0.08514 0.09261 0.12421 Eigenvalues --- 0.14765 0.15838 0.15936 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16014 0.16079 0.16149 0.16318 0.17083 Eigenvalues --- 0.17408 0.19301 0.20335 0.22003 0.22236 Eigenvalues --- 0.22677 0.23039 0.23555 0.23898 0.24168 Eigenvalues --- 0.24246 0.24625 0.24838 0.24972 0.25008 Eigenvalues --- 0.25195 0.25469 0.25822 0.26017 0.27192 Eigenvalues --- 0.28353 0.29069 0.29354 0.30320 0.31570 Eigenvalues --- 0.31647 0.33035 0.33496 0.34056 0.34490 Eigenvalues --- 0.34523 0.34570 0.34623 0.34881 0.35304 Eigenvalues --- 0.35468 0.35478 0.35508 0.35553 0.35605 Eigenvalues --- 0.35676 0.35817 0.35894 0.36101 0.36283 Eigenvalues --- 0.37145 0.39640 0.39974 0.41901 0.42597 Eigenvalues --- 0.43052 0.43836 0.45009 0.45810 0.46617 Eigenvalues --- 0.46715 0.47186 0.47412 0.47571 0.47801 Eigenvalues --- 0.48342 0.49284 0.49430 0.52136 0.52884 Eigenvalues --- 0.53290 0.53826 0.54908 0.56725 0.61673 Eigenvalues --- 0.63719 0.66401 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.05468615D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54820 -0.54820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015231 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 3.29680 -0.00001 -0.00000 -0.00001 -0.00002 3.29678 R2 3.24142 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R4 2.53296 0.00000 0.00001 -0.00000 0.00000 2.53297 R5 2.65963 0.00000 0.00000 0.00000 0.00001 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74179 -0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00001 2.53495 R10 2.44970 0.00000 -0.00000 0.00001 0.00000 2.44970 R11 2.60907 -0.00001 -0.00000 -0.00001 -0.00001 2.60906 R12 2.49820 0.00000 0.00000 0.00000 0.00001 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00001 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18838 R16 2.93962 -0.00000 -0.00000 -0.00001 -0.00002 2.93961 R17 2.92477 0.00000 -0.00001 0.00001 0.00000 2.92477 R18 2.89470 0.00001 0.00000 0.00001 0.00002 2.89472 R19 2.89270 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63357 0.00000 -0.00000 0.00001 0.00000 2.63358 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00001 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61519 R30 2.63070 0.00000 0.00000 0.00000 0.00000 2.63071 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58584 0.00000 0.00000 0.00000 0.00001 2.58585 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61802 -0.00000 0.00000 -0.00001 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64819 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64723 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00001 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62064 -0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64603 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71733 A1 1.56112 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00001 -0.00000 0.00001 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26356 -0.00000 0.00001 -0.00001 -0.00001 2.26356 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79325 -0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79206 0.00000 -0.00000 0.00001 0.00001 1.79206 A9 1.87174 -0.00000 0.00000 -0.00001 -0.00001 1.87173 A10 1.90138 -0.00000 0.00002 -0.00001 0.00001 1.90139 A11 1.92931 0.00000 -0.00001 0.00002 0.00001 1.92932 A12 1.92118 -0.00000 0.00000 -0.00001 -0.00001 1.92117 A13 1.91102 -0.00000 0.00000 -0.00000 0.00000 1.91102 A14 1.92840 0.00000 -0.00002 0.00001 -0.00001 1.92839 A15 1.94102 -0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00001 -0.00001 0.00000 1.94880 A17 1.85776 -0.00000 0.00001 -0.00000 0.00001 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91106 0.00000 -0.00001 0.00001 0.00000 1.91106 A20 1.88195 0.00000 -0.00001 0.00001 -0.00000 1.88195 A21 1.92746 0.00000 0.00000 0.00001 0.00001 1.92747 A22 1.89920 -0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87772 -0.00000 -0.00000 0.00000 -0.00000 1.87772 A24 1.89411 -0.00000 0.00002 -0.00001 0.00001 1.89412 A25 1.95336 -0.00000 -0.00002 -0.00000 -0.00002 1.95335 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13225 -0.00000 -0.00000 -0.00001 -0.00001 2.13224 A28 2.11550 0.00000 -0.00000 0.00001 0.00001 2.11550 A29 2.03544 0.00000 0.00000 0.00000 0.00000 2.03544 A30 1.91786 -0.00000 -0.00000 -0.00001 -0.00001 1.91786 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00001 -0.00000 0.00000 1.91864 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89556 0.00000 -0.00000 0.00000 0.00000 1.89556 A36 1.98877 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11381 0.00000 -0.00001 0.00001 -0.00000 2.11381 A38 2.18059 -0.00000 0.00001 -0.00001 0.00000 2.18060 A39 2.07455 0.00000 0.00001 -0.00000 0.00000 2.07456 A40 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A41 2.15991 -0.00000 -0.00000 -0.00000 -0.00001 2.15991 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06344 -0.00000 -0.00000 -0.00000 -0.00001 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00001 2.09234 A45 2.00344 0.00000 -0.00000 0.00000 0.00000 2.00344 A46 2.07639 0.00000 -0.00000 0.00000 -0.00000 2.07638 A47 2.20333 -0.00000 0.00001 -0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 -0.00001 0.00000 -0.00001 2.11465 A50 2.12639 -0.00000 0.00001 -0.00000 0.00001 2.12639 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00001 -0.00000 1.92505 A55 2.13962 0.00000 0.00000 0.00001 0.00001 2.13963 A56 2.21849 -0.00000 -0.00001 -0.00000 -0.00001 2.21848 A57 1.92126 -0.00000 -0.00000 -0.00001 -0.00001 1.92126 A58 2.10965 0.00000 -0.00000 0.00000 0.00000 2.10965 A59 2.25224 0.00000 0.00000 0.00000 0.00000 2.25224 A60 2.06665 -0.00000 -0.00000 -0.00000 -0.00000 2.06665 A61 2.08192 0.00000 -0.00000 0.00000 0.00000 2.08192 A62 2.13461 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 -0.00000 -0.00000 0.00000 0.00000 2.11792 A64 2.08538 0.00000 0.00000 -0.00000 0.00000 2.08538 A65 2.07989 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00001 -0.00000 2.00089 A67 2.12476 -0.00000 0.00000 -0.00000 0.00000 2.12476 A68 2.15752 0.00000 -0.00001 0.00001 0.00000 2.15752 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A71 2.07697 -0.00000 -0.00001 0.00000 -0.00001 2.07697 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 0.00000 2.07695 A74 2.10053 0.00000 -0.00000 0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 0.00000 2.08683 A76 2.10251 0.00000 -0.00000 0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08718 0.00000 0.00000 0.00000 0.00001 2.08718 A79 2.10317 -0.00000 -0.00000 -0.00000 -0.00001 2.10317 A80 2.09283 0.00000 0.00000 -0.00000 0.00000 2.09283 A81 2.10048 -0.00000 -0.00000 -0.00000 -0.00001 2.10048 A82 2.09099 0.00000 0.00000 0.00000 0.00001 2.09100 A83 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A84 3.14171 0.00000 -0.00001 0.00001 -0.00000 3.14171 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00622 0.00000 -0.00000 0.00002 0.00002 0.00623 D2 -3.13834 0.00000 -0.00001 0.00003 0.00002 -3.13833 D3 -0.00612 -0.00000 0.00001 -0.00004 -0.00002 -0.00615 D4 3.12657 -0.00000 0.00002 -0.00001 0.00001 3.12658 D5 -2.90012 0.00000 0.00010 -0.00003 0.00007 -2.90005 D6 -0.82125 -0.00000 0.00011 -0.00005 0.00006 -0.82119 D7 1.30084 0.00000 0.00010 -0.00003 0.00007 1.30091 D8 3.02906 -0.00000 0.00001 0.00001 0.00002 3.02907 D9 0.01400 0.00000 -0.00003 0.00006 0.00003 0.01403 D10 -1.01983 -0.00000 -0.00004 0.00002 -0.00003 -1.01986 D11 1.05751 0.00000 -0.00002 0.00001 -0.00001 1.05750 D12 3.12687 0.00000 -0.00002 0.00001 -0.00001 3.12686 D13 1.96667 -0.00000 0.00000 -0.00004 -0.00004 1.96663 D14 -2.23918 -0.00000 0.00002 -0.00005 -0.00002 -2.23920 D15 -0.16982 -0.00000 0.00002 -0.00005 -0.00002 -0.16984 D16 -0.01982 -0.00000 0.00003 -0.00004 -0.00001 -0.01983 D17 3.12892 -0.00000 -0.00000 -0.00001 -0.00002 3.12890 D18 -3.01918 0.00000 -0.00002 0.00002 0.00000 -3.01918 D19 0.12956 0.00000 -0.00004 0.00004 -0.00000 0.12955 D20 -0.00439 0.00000 -0.00001 0.00000 -0.00000 -0.00440 D21 3.14030 0.00000 0.00001 -0.00001 -0.00001 3.14029 D22 -0.00053 -0.00000 0.00001 -0.00003 -0.00002 -0.00055 D23 -3.13485 -0.00000 -0.00001 -0.00001 -0.00002 -3.13487 D24 -0.00404 -0.00000 0.00002 -0.00006 -0.00004 -0.00408 D25 3.13232 -0.00000 0.00001 -0.00001 -0.00000 3.13231 D26 0.01600 -0.00000 -0.00001 0.00000 -0.00001 0.01599 D27 -3.13314 -0.00000 0.00002 -0.00002 -0.00001 -3.13315 D28 -0.00733 0.00000 -0.00001 0.00004 0.00003 -0.00730 D29 3.13961 -0.00000 0.00001 -0.00001 -0.00000 3.13960 D30 -0.92875 -0.00000 0.00004 -0.00004 0.00000 -0.92874 D31 1.22457 -0.00000 0.00005 -0.00005 -0.00000 1.22457 D32 -3.00910 -0.00000 0.00005 -0.00005 0.00000 -3.00910 D33 -2.99483 0.00000 0.00002 -0.00002 -0.00000 -2.99483 D34 -0.84151 0.00000 0.00003 -0.00003 -0.00001 -0.84152 D35 1.20800 0.00000 0.00003 -0.00003 -0.00000 1.20800 D36 1.16519 0.00000 0.00004 -0.00003 0.00001 1.16520 D37 -2.96467 -0.00000 0.00005 -0.00004 0.00001 -2.96467 D38 -0.91516 -0.00000 0.00005 -0.00004 0.00001 -0.91515 D39 1.29057 0.00000 -0.00004 0.00002 -0.00003 1.29055 D40 -0.78985 0.00000 -0.00005 0.00002 -0.00004 -0.78989 D41 -2.90112 0.00000 -0.00006 0.00002 -0.00003 -2.90116 D42 -2.94486 -0.00000 -0.00003 -0.00000 -0.00003 -2.94489 D43 1.25790 -0.00000 -0.00004 -0.00001 -0.00004 1.25786 D44 -0.85337 -0.00000 -0.00004 0.00000 -0.00004 -0.85341 D45 -0.83207 -0.00000 -0.00003 -0.00001 -0.00004 -0.83211 D46 -2.91250 -0.00000 -0.00004 -0.00001 -0.00005 -2.91255 D47 1.25941 -0.00000 -0.00005 -0.00000 -0.00005 1.25937 D48 -3.04258 -0.00000 -0.00003 -0.00002 -0.00005 -3.04263 D49 0.10029 -0.00000 -0.00005 -0.00001 -0.00006 0.10023 D50 1.18229 -0.00000 -0.00003 -0.00001 -0.00004 1.18224 D51 -1.95803 -0.00000 -0.00006 -0.00000 -0.00006 -1.95809 D52 -0.93652 0.00000 -0.00003 -0.00001 -0.00003 -0.93655 D53 2.20635 0.00000 -0.00005 0.00000 -0.00005 2.20630 D54 1.10605 -0.00000 0.00002 0.00002 0.00004 1.10609 D55 -0.99509 0.00000 0.00003 0.00002 0.00004 -0.99505 D56 -3.08742 -0.00000 0.00003 0.00001 0.00004 -3.08738 D57 -1.06306 0.00000 0.00001 0.00003 0.00004 -1.06302 D58 3.11898 0.00000 0.00002 0.00003 0.00005 3.11903 D59 1.02665 0.00000 0.00001 0.00003 0.00004 1.02669 D60 -3.12892 0.00000 0.00002 0.00002 0.00004 -3.12888 D61 1.05312 0.00000 0.00003 0.00002 0.00005 1.05317 D62 -1.03921 0.00000 0.00003 0.00002 0.00005 -1.03916 D63 1.86189 0.00000 0.00004 -0.00001 0.00003 1.86192 D64 -1.28302 0.00000 0.00003 0.00001 0.00004 -1.28298 D65 -2.25669 -0.00000 0.00005 -0.00002 0.00003 -2.25666 D66 0.88160 -0.00000 0.00003 -0.00000 0.00003 0.88163 D67 -0.17300 0.00000 0.00003 -0.00001 0.00003 -0.17297 D68 2.96528 0.00000 0.00002 0.00001 0.00003 2.96532 D69 0.00761 0.00000 -0.00001 0.00001 -0.00000 0.00761 D70 3.14046 -0.00000 -0.00001 0.00000 -0.00001 3.14045 D71 -3.13520 0.00000 0.00001 0.00000 0.00001 -3.13519 D72 -0.00235 -0.00000 0.00001 -0.00001 0.00000 -0.00235 D73 3.14044 0.00000 0.00001 -0.00000 0.00001 3.14045 D74 0.00764 0.00000 0.00001 0.00000 0.00001 0.00765 D75 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00005 D76 -3.13275 -0.00000 -0.00001 0.00001 -0.00000 -3.13275 D77 3.13598 -0.00000 -0.00000 -0.00000 -0.00001 3.13597 D78 -0.00399 -0.00000 -0.00000 -0.00000 -0.00001 -0.00400 D79 0.00301 0.00000 -0.00001 0.00000 -0.00000 0.00300 D80 -3.13696 0.00000 -0.00001 0.00001 -0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00001 -0.00001 0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 -0.00001 -0.00000 -0.00702 D85 0.00516 0.00000 -0.00002 0.00004 0.00003 0.00519 D86 -3.12660 0.00000 -0.00002 0.00002 -0.00001 -3.12661 D87 3.13886 0.00000 0.00001 0.00002 0.00003 3.13889 D88 0.00710 0.00000 0.00000 -0.00001 -0.00000 0.00710 D89 -2.95663 -0.00000 -0.00020 -0.00006 -0.00026 -2.95689 D90 0.18503 -0.00000 -0.00021 -0.00005 -0.00026 0.18477 D91 0.19315 -0.00000 -0.00023 -0.00003 -0.00026 0.19289 D92 -2.94837 -0.00000 -0.00023 -0.00003 -0.00026 -2.94863 D93 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 0.00000 -0.00000 -0.00220 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14004 -0.00000 0.00001 -0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00001 -0.00001 0.00000 -0.00205 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13345 -0.00000 -0.00001 0.00000 -0.00001 -3.13346 D102 0.02114 -0.00000 -0.00002 -0.00000 -0.00002 0.02112 D103 0.00807 -0.00000 -0.00001 -0.00000 -0.00001 0.00806 D104 -3.12053 -0.00000 -0.00002 -0.00000 -0.00002 -3.12055 D105 3.13516 -0.00000 0.00001 -0.00000 0.00001 3.13517 D106 -0.00355 -0.00000 0.00001 -0.00000 0.00001 -0.00355 D107 -0.00636 0.00000 0.00000 0.00000 0.00001 -0.00635 D108 3.13811 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00444 0.00000 0.00001 0.00000 0.00001 -0.00443 D110 -3.13946 0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12432 0.00000 0.00002 0.00000 0.00002 3.12434 D112 -0.01070 0.00000 0.00001 0.00000 0.00001 -0.01069 D113 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13942 -0.00000 -0.00001 0.00000 -0.00001 -3.13943 D119 3.13408 0.00000 0.00001 0.00000 0.00001 3.13409 D120 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D121 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000952 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-9.393783D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757794 -1.550658 2.613062 2 9 0 -3.555460 -0.924272 1.740453 3 9 0 -6.938810 -0.986808 -1.491125 4 8 0 -0.783514 0.306757 -1.221910 5 7 0 -2.203789 2.004651 0.784411 6 7 0 1.569199 -1.036970 0.238666 7 7 0 -1.994694 2.742560 -0.325416 8 7 0 -3.829573 3.466469 0.764848 9 7 0 8.696814 0.780440 -1.731110 10 6 0 -1.506673 -0.179522 -0.116743 11 6 0 -0.867574 -1.537882 0.290956 12 6 0 -1.387753 0.834056 1.046856 13 6 0 -2.976286 -0.397555 -0.489801 14 6 0 -0.783472 -2.491172 -0.903773 15 6 0 0.498713 -1.349537 0.899588 16 6 0 -3.934631 -0.764349 0.453195 17 6 0 -3.420343 -0.237681 -1.803062 18 6 0 2.669089 -0.932650 1.066658 19 6 0 -5.270070 -0.968462 0.152997 20 6 0 -4.752111 -0.433479 -2.158070 21 6 0 -3.306504 2.438722 1.412950 22 6 0 2.416167 -1.173680 2.389675 23 6 0 -5.651875 -0.795598 -1.168824 24 6 0 3.973872 -0.574151 0.479476 25 6 0 -2.993416 3.608095 -0.292620 26 6 0 5.158076 -0.666584 1.223072 27 6 0 4.034217 -0.131777 -0.848327 28 6 0 6.375331 -0.317038 0.660527 29 6 0 5.247025 0.218778 -1.422245 30 6 0 6.420945 0.127821 -0.666365 31 6 0 7.681606 0.489314 -1.256068 32 1 0 -1.519504 -1.969436 1.057628 33 1 0 -0.343422 1.144262 1.131711 34 1 0 -1.718829 0.407365 1.993514 35 1 0 -0.125144 -2.073291 -1.666099 36 1 0 -1.773526 -2.651051 -1.336735 37 1 0 -0.383519 -3.455409 -0.583170 38 1 0 -1.026492 1.241636 -1.341783 39 1 0 -2.695132 0.039146 -2.559176 40 1 0 -5.980294 -1.248910 0.920543 41 1 0 -5.093719 -0.310384 -3.178599 42 1 0 -3.674534 1.985708 2.323056 43 1 0 3.095452 -1.143286 3.228650 44 1 0 -3.114972 4.364872 -1.054199 45 1 0 5.135366 -1.025325 2.246274 46 1 0 3.117331 -0.064448 -1.421786 47 1 0 7.289562 -0.391769 1.238340 48 1 0 5.290672 0.563303 -2.449324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444993 0.000000 3 F 8.740709 4.679109 0.000000 4 O 4.531295 4.239660 6.295510 0.000000 5 N 4.975456 3.364465 6.045437 2.987532 0.000000 6 N 2.561252 5.341366 8.682218 3.078010 4.876959 7 N 5.885794 4.488816 6.301693 2.864227 1.349054 8 N 7.044956 4.506168 5.881193 4.817620 2.186429 9 N 9.345259 12.848190 15.737009 9.505802 11.253874 10 C 3.802586 2.863801 5.661161 1.407417 2.463465 11 C 2.834460 3.114850 6.351330 2.387158 3.818181 12 C 3.569767 2.876064 6.369546 2.406336 1.450891 13 C 4.990066 2.363664 4.129342 2.416669 2.826829 14 C 3.953252 4.138964 6.363668 2.815958 5.007962 15 C 1.744582 4.162237 7.820730 2.981304 4.308986 16 C 5.225147 1.351437 3.585381 3.725960 3.282206 17 C 6.219557 3.611948 3.610832 2.754454 3.633603 18 C 2.535025 6.260917 9.942681 4.323672 5.696695 19 C 6.536515 2.337062 2.342683 4.862689 4.317426 20 C 7.373659 4.107473 2.352156 4.144165 4.593105 21 C 5.820133 3.388063 5.775946 4.225310 1.341440 22 C 1.715289 6.011990 10.129715 5.047098 5.832894 23 C 7.480417 3.588232 1.340388 4.991888 4.852403 24 C 3.981069 7.642217 11.096854 5.128688 6.701246 25 C 7.009087 4.999163 6.173789 4.079961 2.086753 26 C 4.698525 8.732686 12.401776 6.498294 7.843786 27 C 4.972865 8.058103 11.025043 4.852052 6.792855 28 C 6.073791 10.007776 13.503501 7.428443 8.888582 29 C 6.290294 9.423002 12.245520 6.034508 7.973287 30 C 6.755975 10.316410 13.431517 7.228062 8.945014 31 C 8.189678 11.715333 14.696624 8.467158 10.206902 32 H 2.789415 2.388250 6.068820 3.304396 4.041814 33 H 3.266447 3.868668 7.410794 2.536657 2.078906 34 H 3.217352 2.282654 6.429201 3.350207 2.061175 35 H 4.400449 4.969095 6.901963 2.509061 5.191856 36 H 4.818645 3.952991 5.428968 3.121208 5.134194 37 H 3.891859 4.676226 7.063300 3.836910 5.915734 38 H 5.159592 4.537292 6.320108 0.973348 2.547336 39 H 6.418895 4.489449 4.494676 2.348228 3.909501 40 H 6.953956 2.580206 2.608370 5.832386 4.986600 41 H 8.325973 5.190393 2.590266 4.773611 5.423701 42 H 5.677633 2.970116 5.834323 4.872747 2.128586 43 H 2.451437 6.818895 11.089958 6.079185 6.630669 44 H 7.964962 5.998263 6.591897 4.683174 3.127520 45 H 4.424211 8.706119 12.639436 6.988268 8.073474 46 H 4.904715 7.434056 10.098590 3.923562 6.120686 47 H 6.774723 10.869691 14.500021 8.468491 9.801663 48 H 7.116429 9.900564 12.364514 6.202266 8.288635 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050147 2.253775 0.000000 9 N 7.614846 10.960576 13.052009 0.000000 10 C 3.212868 2.969895 4.412065 10.374915 0.000000 11 C 2.488275 4.469061 5.834513 10.046934 1.555573 12 C 3.591306 2.427735 3.601612 10.460328 1.547723 13 C 4.647682 3.294066 4.151256 11.797871 1.531820 14 C 2.992480 5.403102 6.896123 10.062989 2.546794 15 C 1.296325 4.946006 6.476583 8.869398 2.534450 16 C 5.514752 4.082646 4.243581 12.911659 2.561607 17 C 5.450050 3.619082 4.525744 12.160067 2.551311 18 C 1.380656 6.098845 7.853404 6.862626 4.405069 19 C 6.840149 4.972792 4.702979 14.201492 3.854652 20 C 6.787305 4.587940 4.960253 13.510347 3.842444 21 C 6.101792 2.198881 1.322838 12.518572 3.526266 22 C 2.315790 6.493409 7.948605 7.761827 4.760163 23 C 7.360924 5.157991 5.022458 14.445931 4.320778 24 C 2.460618 6.875479 8.792144 5.387744 5.526987 25 C 6.532714 1.321995 1.355528 12.113065 4.072761 26 C 3.739824 8.073550 9.903027 4.831535 6.815513 27 C 2.842049 6.699479 8.797097 4.832313 5.589182 28 C 4.878030 8.966078 10.884204 3.509083 7.921430 29 C 4.226338 7.746936 9.885116 3.508832 6.890241 30 C 5.071021 8.819075 10.875112 2.595992 7.952589 31 C 6.474974 9.978679 12.060465 1.158043 9.282774 32 H 3.328705 4.933714 5.913646 10.941299 2.140819 33 H 3.035362 2.721117 4.204817 9.489677 2.159675 34 H 3.997089 3.302526 3.914458 11.067864 2.200598 35 H 2.751889 5.337141 7.093747 9.272268 2.809891 36 H 4.032488 5.492061 6.787344 11.025365 2.769124 37 H 3.215178 6.409146 7.848875 10.085268 3.494348 38 H 3.798352 2.055041 4.152715 9.742020 1.936747 39 H 5.212529 3.576135 4.907406 11.446031 2.725019 40 H 7.583187 5.776612 5.185039 15.052143 4.715170 41 H 7.523304 5.202411 5.604771 13.909130 4.717943 42 H 6.401406 3.226312 2.155157 13.074371 3.916690 43 H 3.358684 7.323987 8.676182 7.724972 5.770620 44 H 7.265869 2.101914 2.150980 12.362227 4.910903 45 H 4.092453 8.464532 10.136122 5.635981 7.100416 46 H 2.469739 5.934149 8.093715 5.651561 4.806017 47 H 5.842789 9.923043 11.779023 3.488848 8.902531 48 H 4.861638 7.895360 10.096443 3.487805 7.224723 11 12 13 14 15 11 C 0.000000 12 C 2.543239 0.000000 13 C 2.521228 2.530142 0.000000 14 C 1.530755 3.902211 3.059907 0.000000 15 C 1.507530 2.889381 3.861643 2.489868 0.000000 16 C 3.167256 3.064950 1.393630 3.840974 4.494024 17 C 3.548529 3.660885 1.395493 3.583298 4.888716 18 C 3.670968 4.424886 5.880404 4.269868 2.216358 19 C 4.441311 4.372693 2.449607 4.854376 5.829363 20 C 4.723035 4.816337 2.436794 4.643001 6.144883 21 C 4.797982 2.527960 3.431323 6.003062 5.393897 22 C 3.914105 4.505994 6.162167 4.777057 2.434731 23 C 5.056825 5.074224 2.788958 5.162031 6.512673 24 C 4.940032 5.572431 7.019642 5.312313 3.585310 25 C 5.598290 3.473851 4.010537 6.516012 6.180165 26 C 6.159259 6.717951 8.317100 6.569215 4.720247 27 C 5.225194 5.824287 7.024694 5.364695 4.127704 28 C 7.354368 7.857465 9.422445 7.643452 5.971419 29 C 6.588569 7.106006 8.298925 6.631707 5.513347 30 C 7.537475 8.025563 9.413561 7.669362 6.301399 31 C 8.921396 9.363525 10.722144 8.981368 7.721541 32 H 1.095005 2.806607 2.643399 2.158945 2.117180 33 H 2.859283 1.092729 3.455210 4.189656 2.642368 34 H 2.721640 1.089880 2.897577 4.203651 3.033294 35 H 2.160539 4.172167 3.510096 1.090487 2.737840 36 H 2.170086 4.239847 2.691128 1.092348 3.443567 37 H 2.162248 4.697338 4.010190 1.092018 2.722425 38 H 3.227509 2.449945 2.685986 3.766267 3.750224 39 H 3.735002 3.917217 2.133557 3.577333 4.908374 40 H 5.159437 5.044416 3.426068 5.646087 6.479822 41 H 5.604004 5.735712 3.423559 5.339372 6.999053 42 H 4.942079 2.860831 3.752287 6.230017 5.528663 43 H 4.948872 5.363696 7.158840 5.825785 3.494299 44 H 6.457766 4.456947 4.797759 7.243194 7.037789 45 H 6.334135 6.888177 8.583653 6.863246 4.839135 46 H 4.580826 5.215102 6.173469 4.623159 3.727921 47 H 8.291561 8.765564 10.410290 8.612202 6.866419 48 H 7.060320 7.543073 8.550180 6.972358 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373303 0.000000 18 C 6.634288 6.767529 0.000000 19 C 1.383900 2.789571 7.991640 0.000000 20 C 2.756166 1.392112 8.106926 2.428069 0.000000 21 C 3.402255 4.185551 6.869773 4.129404 4.805362 22 C 6.652078 7.247067 1.368371 8.007689 8.521390 23 C 2.362382 2.386056 8.617111 1.386676 1.385392 24 C 7.910833 7.745812 1.475046 9.258107 9.116974 25 C 4.534357 4.153757 7.384441 5.130946 4.786150 26 C 9.125766 9.106630 2.508050 10.487251 10.473694 27 C 8.099175 7.516195 2.484378 9.395342 8.888533 28 C 10.321744 10.101029 3.778908 11.674644 11.479461 29 C 9.422665 8.687730 3.763798 10.700478 10.047368 30 C 10.454058 9.913456 4.266659 11.770855 11.286160 31 C 11.808057 11.139165 5.704591 13.109405 12.500499 32 H 2.765938 3.846519 4.315011 3.985857 4.811406 33 H 4.123101 4.471029 3.659647 5.449161 5.722627 34 H 2.941985 4.210134 4.680654 4.229861 5.209940 35 H 4.551585 3.774461 4.071457 5.567766 4.933543 36 H 3.381400 2.958686 5.335357 4.156468 3.803181 37 H 4.574522 4.589576 4.290066 5.532199 5.540485 38 H 3.962726 2.851610 4.917868 5.012670 4.165642 39 H 3.355047 1.083638 6.547207 3.873173 2.148354 40 H 2.153590 3.872203 8.656396 1.082679 3.413388 41 H 3.839205 2.167389 8.869645 3.400544 1.083203 42 H 3.335692 4.693925 7.094850 3.997751 5.205202 43 H 7.567616 8.282139 2.213677 8.914717 9.544885 44 H 5.408602 4.673066 8.125093 5.877604 5.188730 45 H 9.249221 9.498297 2.735435 10.614054 10.840236 46 H 7.330456 6.551073 2.673396 8.581707 7.912422 47 H 11.257788 11.134448 4.655190 12.619624 12.511564 48 H 9.761838 8.771602 4.633864 10.983973 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837573 0.000000 23 C 4.756801 8.826050 0.000000 24 C 7.934271 2.536678 9.768364 0.000000 25 C 2.091513 7.702186 5.218012 8.162746 0.000000 26 C 9.018210 3.022610 11.072166 1.401363 9.328292 27 C 8.099817 3.766736 9.714101 1.400856 7.980168 28 C 10.094468 4.404403 12.174943 2.421961 10.202381 29 C 9.280590 4.948073 10.948936 2.422023 8.981559 30 C 10.212104 5.203030 12.118504 2.791752 10.044012 31 C 11.474425 6.616785 13.395534 4.229701 11.162936 32 H 4.769852 4.230495 4.838541 5.697215 5.924900 33 H 3.245702 3.817153 6.102065 4.692268 3.888658 34 H 2.642760 4.444642 5.188098 5.971811 4.134689 35 H 6.321381 4.869997 5.694254 4.863420 6.510882 36 H 5.984696 5.798473 4.302614 6.375322 6.461828 37 H 6.875254 4.677856 5.930697 5.330828 7.535853 38 H 3.770945 5.622227 5.057114 5.622963 3.251102 39 H 4.680761 7.217163 3.372270 7.354261 4.238354 40 H 4.581511 8.524351 2.163055 9.986754 5.829554 41 H 5.642167 9.388788 2.141533 9.781221 5.300437 42 H 1.081185 6.861692 4.882496 8.273438 3.152431 43 H 7.557287 1.079922 9.796653 2.941682 8.488185 44 H 3.135851 8.551568 5.751475 8.774840 1.080504 45 H 9.162926 2.727015 11.317254 2.161990 9.694929 46 H 7.454344 4.031037 8.803269 2.146685 7.218298 47 H 10.968992 5.068228 13.169598 3.406309 11.139228 48 H 9.609672 5.890314 11.100704 3.406705 9.085607 26 27 28 29 30 26 C 0.000000 27 C 2.416562 0.000000 28 C 1.385766 2.791376 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400222 1.399183 0.000000 31 C 3.721618 3.722292 2.455585 2.455196 1.437949 32 H 6.805503 6.152517 8.075675 7.531531 8.391743 33 H 5.792581 4.971171 6.891956 6.215489 7.072685 34 H 7.002769 6.439276 8.235110 7.760548 8.567906 35 H 6.183733 4.662458 7.124170 5.845789 6.978226 36 H 7.651002 6.349422 8.708648 7.584944 8.678760 37 H 6.461372 5.534729 7.555012 6.775450 7.690721 38 H 6.961945 5.266929 7.824685 6.356865 7.560495 39 H 8.745075 6.945527 9.631545 8.025132 9.310931 40 H 11.157684 10.230704 12.393444 11.562675 12.577932 41 H 11.162477 9.422382 12.094546 10.502180 11.793677 42 H 9.287606 8.600364 10.443488 9.835830 10.691448 43 H 2.916163 4.304204 4.246828 5.302387 5.276908 44 H 9.947102 8.448263 10.720374 9.340694 10.442065 45 H 1.084506 3.404044 2.133958 3.875344 3.386137 46 H 3.394478 1.083544 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409202 1.084203 2.155483 31 32 33 34 35 31 C 0.000000 32 H 9.800973 0.000000 33 H 8.398305 3.329230 0.000000 34 H 9.946592 2.562186 1.782545 0.000000 35 H 8.226812 3.061652 4.269430 4.699602 0.000000 36 H 9.963330 2.502419 4.747929 4.521887 1.777484 37 H 9.003326 2.488130 4.909114 4.831498 1.774752 38 H 8.740956 4.038715 2.567925 3.507072 3.450558 39 H 10.467924 4.300904 4.513808 4.670732 3.444534 40 H 13.942976 4.520685 6.127494 4.696232 6.453921 41 H 12.943901 5.785593 6.577240 6.217379 5.484727 42 H 12.000469 4.678529 3.636433 2.534669 6.707235 43 H 6.618980 5.166593 4.632050 5.206475 5.932599 44 H 11.472873 6.865041 4.778286 5.186486 7.124847 45 H 4.587360 6.825798 5.997205 7.006887 6.639116 46 H 4.600731 5.592558 4.467453 5.939303 3.822144 47 H 2.674337 8.951052 7.786733 9.075242 8.138867 48 H 2.673182 8.067960 6.701070 8.300375 6.074219 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963723 4.801161 0.000000 39 H 3.095300 4.632502 2.390059 0.000000 40 H 4.975761 6.201103 5.988413 4.955787 0.000000 41 H 4.460366 6.230041 4.724933 2.501815 4.297652 42 H 6.205436 6.991615 4.582229 5.346449 4.212638 43 H 6.842737 5.655009 6.600541 8.272118 9.365238 44 H 7.148600 8.296957 3.768163 4.599253 6.604863 45 H 7.950706 6.661018 7.482096 9.248899 11.196671 46 H 5.533375 4.945488 4.345518 5.923606 9.468698 47 H 9.688908 8.460494 8.858996 10.691161 13.301307 48 H 7.840461 7.199238 6.449290 8.003741 11.902722 41 42 43 44 45 41 H 0.000000 42 H 6.128160 0.000000 43 H 10.431160 7.512883 0.000000 44 H 5.503321 4.168859 9.340876 0.000000 45 H 11.600627 9.310561 2.267206 10.393046 0.000000 46 H 8.400489 8.022245 4.773984 7.654776 4.295394 47 H 13.147685 11.271220 4.702836 11.667721 2.461277 48 H 10.446566 10.255426 6.322249 9.330228 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894016 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6677503167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000003 -0.000013 -0.000001 Rot= 1.000000 -0.000005 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3361. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3358 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2337 1763. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 -0.000001647 -0.000004938 2 9 0.000000137 -0.000002311 -0.000000340 3 9 0.000000737 0.000001339 0.000001431 4 8 -0.000000737 0.000002429 0.000000884 5 7 0.000001906 0.000000157 0.000002503 6 7 0.000003925 0.000000835 -0.000002312 7 7 0.000004742 0.000000823 0.000004114 8 7 0.000001446 0.000000665 0.000005437 9 7 0.000000115 0.000003501 -0.000001626 10 6 0.000000269 -0.000001144 0.000001296 11 6 -0.000000634 -0.000000650 -0.000002354 12 6 -0.000002113 -0.000000234 0.000001840 13 6 0.000000392 0.000001499 -0.000004099 14 6 0.000000037 -0.000000489 -0.000004164 15 6 -0.000001454 -0.000003269 0.000004255 16 6 -0.000003578 -0.000002108 0.000002251 17 6 0.000000796 0.000002117 0.000002001 18 6 -0.000004090 -0.000000235 -0.000004034 19 6 0.000003590 -0.000000466 0.000003087 20 6 -0.000002428 0.000001677 0.000001880 21 6 -0.000001522 -0.000004793 0.000003586 22 6 0.000003030 -0.000004163 -0.000000328 23 6 -0.000001039 0.000001534 -0.000003726 24 6 0.000001129 -0.000000193 -0.000001377 25 6 -0.000005717 -0.000002407 0.000006288 26 6 0.000001904 -0.000000960 -0.000001615 27 6 -0.000000766 0.000001449 -0.000002513 28 6 -0.000000742 -0.000001143 0.000000214 29 6 0.000000111 0.000001885 -0.000000013 30 6 0.000000509 0.000002613 -0.000003828 31 6 -0.000001935 0.000000537 0.000000141 32 1 0.000001083 -0.000001097 -0.000002165 33 1 0.000000294 -0.000001741 0.000000770 34 1 0.000001177 -0.000002023 0.000000863 35 1 -0.000000169 0.000002247 -0.000001978 36 1 0.000000159 0.000001630 -0.000002576 37 1 -0.000000091 0.000000966 -0.000003765 38 1 -0.000000867 0.000001338 0.000001859 39 1 -0.000000148 0.000003032 0.000001073 40 1 -0.000000297 -0.000001638 -0.000000276 41 1 -0.000000786 0.000003504 0.000000839 42 1 0.000000537 -0.000002172 0.000003803 43 1 0.000001039 -0.000003917 -0.000002233 44 1 0.000000200 0.000000807 0.000005954 45 1 0.000000445 -0.000002265 -0.000002617 46 1 -0.000000047 0.000001938 -0.000000390 47 1 0.000000459 -0.000000896 -0.000002331 48 1 -0.000000764 0.000003441 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006288 RMS 0.000002288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003058 RMS 0.000000713 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= -1.10D-09 DEPred=-9.39D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.97D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00273 0.00446 0.00516 0.00742 Eigenvalues --- 0.00894 0.00973 0.01342 0.01407 0.01525 Eigenvalues --- 0.01669 0.01794 0.01804 0.02053 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02178 0.02183 Eigenvalues --- 0.02185 0.02196 0.02204 0.02209 0.02213 Eigenvalues --- 0.02236 0.02255 0.02273 0.02281 0.02295 Eigenvalues --- 0.02412 0.02501 0.02590 0.02799 0.03179 Eigenvalues --- 0.04029 0.04874 0.05021 0.05253 0.05594 Eigenvalues --- 0.05644 0.05717 0.05826 0.06707 0.07180 Eigenvalues --- 0.07585 0.08144 0.08505 0.09271 0.12578 Eigenvalues --- 0.14852 0.15515 0.15927 0.15952 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16066 0.16167 0.16359 0.17106 Eigenvalues --- 0.17455 0.19302 0.20384 0.21375 0.22012 Eigenvalues --- 0.22532 0.22750 0.23468 0.23926 0.24127 Eigenvalues --- 0.24254 0.24683 0.24863 0.24982 0.25085 Eigenvalues --- 0.25224 0.25283 0.25986 0.26032 0.27411 Eigenvalues --- 0.28387 0.28467 0.29402 0.30263 0.31438 Eigenvalues --- 0.32020 0.32836 0.33516 0.34043 0.34517 Eigenvalues --- 0.34540 0.34571 0.34658 0.34888 0.35218 Eigenvalues --- 0.35471 0.35479 0.35547 0.35558 0.35613 Eigenvalues --- 0.35647 0.35721 0.35896 0.36102 0.36278 Eigenvalues --- 0.37091 0.39874 0.40250 0.41902 0.42630 Eigenvalues --- 0.43113 0.43619 0.44513 0.45806 0.46426 Eigenvalues --- 0.46703 0.47049 0.47316 0.47574 0.47639 Eigenvalues --- 0.48220 0.49172 0.49405 0.51585 0.52627 Eigenvalues --- 0.53099 0.53544 0.55041 0.56809 0.61401 Eigenvalues --- 0.63865 0.66578 1.30291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.69845572D-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= 1.10892525D-03 Quartic linear search produced a step of 0.00885. Iteration 1 RMS(Cart)= 0.00007399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29678 -0.00000 -0.00000 -0.00001 -0.00001 3.29677 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53297 -0.00000 0.00000 0.00000 0.00000 2.53297 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53495 0.00000 -0.00000 -0.00000 -0.00000 2.53495 R10 2.44970 0.00000 0.00000 0.00000 0.00000 2.44970 R11 2.60906 -0.00000 -0.00000 -0.00001 -0.00001 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56158 -0.00000 -0.00000 -0.00001 -0.00001 2.56157 R15 2.18838 0.00000 -0.00000 -0.00000 -0.00000 2.18838 R16 2.93961 0.00000 -0.00000 -0.00000 -0.00000 2.93960 R17 2.92477 0.00000 0.00000 0.00000 0.00000 2.92477 R18 2.89472 0.00000 0.00000 0.00001 0.00001 2.89473 R19 2.89271 0.00000 0.00000 0.00001 0.00001 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63358 0.00000 0.00000 0.00001 0.00001 2.63358 R25 2.63710 -0.00000 -0.00000 -0.00001 -0.00001 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 -0.00000 -0.00000 -0.00000 2.61519 R30 2.63071 0.00000 0.00000 0.00000 0.00000 2.63071 R31 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64819 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71733 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00001 0.00001 1.91334 A5 2.26356 -0.00000 -0.00000 -0.00001 -0.00001 2.26355 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79325 -0.00000 0.00000 -0.00001 -0.00001 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A14 1.92839 0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88195 0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89412 -0.00000 0.00000 0.00000 0.00000 1.89412 A25 1.95335 0.00000 -0.00000 -0.00000 -0.00000 1.95334 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13224 0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03544 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91786 -0.00000 -0.00000 -0.00001 -0.00001 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91864 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11381 0.00000 -0.00000 0.00000 0.00000 2.11381 A38 2.18060 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A41 2.15991 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09235 A45 2.00344 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07638 0.00000 -0.00000 0.00000 0.00000 2.07638 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 0.00000 -0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12466 0.00000 0.00000 0.00000 0.00000 2.12466 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 -0.00000 -0.00000 -0.00000 1.92504 A55 2.13963 0.00000 0.00000 0.00001 0.00001 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00001 -0.00001 2.21848 A57 1.92126 -0.00000 -0.00000 -0.00001 -0.00001 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25224 0.00000 0.00000 0.00000 0.00000 2.25224 A60 2.06665 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00089 0.00000 -0.00000 0.00000 0.00000 2.00090 A67 2.12476 -0.00000 0.00000 -0.00001 -0.00001 2.12475 A68 2.15752 0.00000 0.00000 0.00000 0.00000 2.15752 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07697 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 -0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08684 A76 2.10251 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.855408D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757794 -1.550688 2.613042 2 9 0 -3.555445 -0.924316 1.740449 3 9 0 -6.938825 -0.986762 -1.491098 4 8 0 -0.783520 0.306774 -1.221913 5 7 0 -2.203782 2.004645 0.784427 6 7 0 1.569199 -1.036952 0.238661 7 7 0 -1.994674 2.742574 -0.325385 8 7 0 -3.829592 3.466432 0.764854 9 7 0 8.696822 0.780437 -1.731104 10 6 0 -1.506673 -0.179519 -0.116746 11 6 0 -0.867573 -1.537880 0.290938 12 6 0 -1.387749 0.834049 1.046862 13 6 0 -2.976291 -0.397546 -0.489801 14 6 0 -0.783462 -2.491159 -0.903803 15 6 0 0.498713 -1.349541 0.899579 16 6 0 -3.934628 -0.764363 0.453198 17 6 0 -3.420359 -0.237631 -1.803051 18 6 0 2.669088 -0.932651 1.066650 19 6 0 -5.270068 -0.968466 0.153006 20 6 0 -4.752133 -0.433417 -2.158053 21 6 0 -3.306521 2.438681 1.412949 22 6 0 2.416176 -1.173729 2.389662 23 6 0 -5.651885 -0.795563 -1.168810 24 6 0 3.973875 -0.574151 0.479472 25 6 0 -2.993434 3.608069 -0.292608 26 6 0 5.158061 -0.666454 1.223115 27 6 0 4.034243 -0.131908 -0.848374 28 6 0 6.375317 -0.316914 0.660574 29 6 0 5.247055 0.218641 -1.422287 30 6 0 6.420955 0.127812 -0.666363 31 6 0 7.681617 0.489303 -1.256064 32 1 0 -1.519501 -1.969446 1.057604 33 1 0 -0.343416 1.144250 1.131719 34 1 0 -1.718826 0.407348 1.993515 35 1 0 -0.125107 -2.073278 -1.666105 36 1 0 -1.773509 -2.651011 -1.336791 37 1 0 -0.383536 -3.455408 -0.583202 38 1 0 -1.026492 1.241657 -1.341768 39 1 0 -2.695151 0.039220 -2.559159 40 1 0 -5.980287 -1.248932 0.920549 41 1 0 -5.093750 -0.310290 -3.178575 42 1 0 -3.674562 1.985657 2.323045 43 1 0 3.095466 -1.143375 3.228635 44 1 0 -3.114987 4.364853 -1.054181 45 1 0 5.135333 -1.025081 2.246357 46 1 0 3.117373 -0.064675 -1.421869 47 1 0 7.289532 -0.391543 1.238425 48 1 0 5.290717 0.563063 -2.449401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444974 0.000000 3 F 8.740705 4.679108 0.000000 4 O 4.531301 4.239662 6.295512 0.000000 5 N 4.975456 3.364489 6.045425 2.987526 0.000000 6 N 2.561246 5.341350 8.682226 3.078012 4.876941 7 N 5.885791 4.488848 6.301703 2.864224 1.349054 8 N 7.044956 4.506174 5.881121 4.817596 2.186426 9 N 9.345261 12.848187 15.737028 9.505815 11.253878 10 C 3.802585 2.863802 5.661162 1.407418 2.463463 11 C 2.834457 3.114836 6.351337 2.387160 3.818177 12 C 3.569768 2.876076 6.369540 2.406336 1.450889 13 C 4.990067 2.363667 4.129339 2.416671 2.826827 14 C 3.953246 4.138956 6.363695 2.815959 5.007963 15 C 1.744574 4.162220 7.820736 2.981313 4.308980 16 C 5.225137 1.351436 3.585380 3.725965 3.282217 17 C 6.219563 3.611949 3.610832 2.754455 3.633580 18 C 2.535023 6.260901 9.942685 4.323678 5.696685 19 C 6.536504 2.337062 2.342682 4.862690 4.317429 20 C 7.373665 4.107476 2.352156 4.144169 4.593085 21 C 5.820133 3.388062 5.775879 4.225288 1.341439 22 C 1.715291 6.011983 10.129723 5.047119 5.832911 23 C 7.480415 3.588234 1.340388 4.991888 4.852393 24 C 3.981069 7.642207 11.096864 5.128698 6.701241 25 C 7.009086 4.999169 6.173731 4.079936 2.086749 26 C 4.698522 8.732658 12.401782 6.498285 7.843721 27 C 4.972871 8.058118 11.025066 4.852093 6.792927 28 C 6.073787 10.007752 13.503509 7.428437 8.888527 29 C 6.290299 9.423018 12.245546 6.034547 7.973355 30 C 6.755978 10.316408 13.431536 7.228078 8.945020 31 C 8.189680 11.715331 14.696644 8.467173 10.206909 32 H 2.789412 2.388230 6.068823 3.304397 4.041815 33 H 3.266446 3.868675 7.410789 2.536659 2.078907 34 H 3.217354 2.282661 6.429188 3.350207 2.061173 35 H 4.400421 4.969099 6.902021 2.509076 5.191865 36 H 4.818650 3.952996 5.428999 3.121181 5.134184 37 H 3.891859 4.676193 7.063306 3.836920 5.915732 38 H 5.159591 4.537301 6.320113 0.973349 2.547326 39 H 6.418902 4.489447 4.494681 2.348222 3.909464 40 H 6.953943 2.580207 2.608366 5.832389 4.986611 41 H 8.325982 5.190396 2.590269 4.773613 5.423673 42 H 5.677642 2.970109 5.834241 4.872730 2.128591 43 H 2.451441 6.818892 11.089968 6.079213 6.630702 44 H 7.964959 5.998272 6.591844 4.683148 3.127515 45 H 4.424202 8.706074 12.639435 6.988244 8.073357 46 H 4.904727 7.434093 10.098621 3.923637 6.120827 47 H 6.774717 10.869655 14.500025 8.468476 9.801574 48 H 7.116436 9.900592 12.364546 6.202320 8.288747 6 7 8 9 10 6 N 0.000000 7 N 5.225338 0.000000 8 N 7.050126 2.253777 0.000000 9 N 7.614847 10.960571 13.052028 0.000000 10 C 3.212863 2.969900 4.412044 10.374921 0.000000 11 C 2.488276 4.469061 5.834492 10.046935 1.555571 12 C 3.591291 2.427733 3.601606 10.460332 1.547723 13 C 4.647685 3.294079 4.151217 11.797884 1.531824 14 C 2.992483 5.403107 6.896101 10.062980 2.546796 15 C 1.296327 4.946001 6.476571 8.869402 2.534451 16 C 5.514747 4.082674 4.243559 12.911666 2.561610 17 C 5.450063 3.619074 4.525670 12.160087 2.551313 18 C 1.380652 6.098829 7.853397 6.862629 4.405067 19 C 6.840146 4.972814 4.702940 14.201499 3.854653 20 C 6.787321 4.587938 4.960170 13.510371 3.842449 21 C 6.101771 2.198885 1.322839 12.518590 3.526243 22 C 2.315790 6.493420 7.948629 7.761830 4.760176 23 C 7.360930 5.158001 5.022391 14.445946 4.320779 24 C 2.460618 6.875466 8.792146 5.387745 5.526989 25 C 6.532693 1.321997 1.355525 12.113086 4.072740 26 C 3.739833 8.073471 9.902962 4.831536 6.815498 27 C 2.842040 6.699552 8.797184 4.832312 5.589212 28 C 4.878036 8.966010 10.884151 3.509087 7.921418 29 C 4.226333 7.747005 9.885204 3.508828 6.890270 30 C 5.071024 8.819074 10.875131 2.595990 7.952598 31 C 6.474977 9.978678 12.060487 1.158043 9.282782 32 H 3.328705 4.933719 5.913627 10.941299 2.140817 33 H 3.035340 2.721111 4.204823 9.489680 2.159675 34 H 3.997076 3.302525 3.914452 11.067869 2.200596 35 H 2.751868 5.337157 7.093741 9.272235 2.809904 36 H 4.032484 5.492051 6.787304 11.025342 2.769113 37 H 3.215208 6.409151 7.848848 10.085285 3.494347 38 H 3.798345 2.055034 4.152691 9.742030 1.936749 39 H 5.212545 3.576107 4.907321 11.446053 2.725015 40 H 7.583181 5.776641 5.185016 15.052148 4.715172 41 H 7.523325 5.202399 5.604673 13.909160 4.717947 42 H 6.401394 3.226318 2.155154 13.074396 3.916671 43 H 3.358684 7.324014 8.676229 7.724977 5.770638 44 H 7.265846 2.101912 2.150979 12.362245 4.910883 45 H 4.092469 8.464401 10.135996 5.635982 7.100386 46 H 2.469722 5.934303 8.093874 5.651557 4.806073 47 H 5.842799 9.922937 11.778929 3.488855 8.902509 48 H 4.861628 7.895482 10.096585 3.487800 7.224765 11 12 13 14 15 11 C 0.000000 12 C 2.543237 0.000000 13 C 2.521232 2.530144 0.000000 14 C 1.530758 3.902213 3.059921 0.000000 15 C 1.507532 2.889376 3.861648 2.489870 0.000000 16 C 3.167252 3.064956 1.393633 3.840979 4.494019 17 C 3.548543 3.660875 1.395490 3.583331 4.888730 18 C 3.670967 4.424878 5.880407 4.269864 2.216357 19 C 4.441309 4.372693 2.449605 4.854387 5.829359 20 C 4.723051 4.816330 2.436794 4.643037 6.144899 21 C 4.797959 2.527953 3.431281 6.003040 5.393883 22 C 3.914109 4.506010 6.162180 4.777051 2.434732 23 C 5.056831 5.074219 2.788955 5.162055 6.512678 24 C 4.940034 5.572429 7.019650 5.312309 3.585313 25 C 5.598268 3.473844 4.010502 6.515990 6.180154 26 C 6.159269 6.717901 8.317096 6.569248 4.720255 27 C 5.225187 5.824344 7.024722 5.364645 4.127704 28 C 7.354375 7.857425 9.422443 7.643476 5.971425 29 C 6.588564 7.106058 8.298955 6.631665 5.513348 30 C 7.537479 8.025570 9.413576 7.669355 6.301404 31 C 8.921398 9.363531 10.722158 8.981359 7.721545 32 H 1.095005 2.806609 2.643401 2.158948 2.117178 33 H 2.859279 1.092729 3.455213 4.189653 2.642360 34 H 2.721638 1.089880 2.897573 4.203653 3.033288 35 H 2.160538 4.172171 3.510132 1.090486 2.737824 36 H 2.170088 4.239842 2.691131 1.092348 3.443569 37 H 2.162250 4.697339 4.010190 1.092017 2.722440 38 H 3.227509 2.449940 2.685992 3.766271 3.750226 39 H 3.735016 3.917198 2.133552 3.577370 4.908390 40 H 5.159433 5.044420 3.426067 5.646094 6.479815 41 H 5.604023 5.735702 3.423558 5.339416 6.999073 42 H 4.942061 2.860832 3.752245 6.229999 5.528655 43 H 4.948875 5.363725 7.158859 5.825774 3.494299 44 H 6.457745 4.456939 4.797728 7.243170 7.037777 45 H 6.334154 6.888088 8.583636 6.863311 4.839146 46 H 4.580812 5.215215 6.173516 4.623066 3.727919 47 H 8.291573 8.765500 10.410280 8.612245 6.866426 48 H 7.060309 7.543156 8.550218 6.972289 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634283 6.767540 0.000000 19 C 1.383898 2.789570 7.991635 0.000000 20 C 2.756170 1.392114 8.106939 2.428070 0.000000 21 C 3.402224 4.185481 6.869767 4.129361 4.805288 22 C 6.652081 7.247086 1.368373 8.007691 8.521410 23 C 2.362383 2.386055 8.617115 1.386678 1.385390 24 C 7.910834 7.745828 1.475049 9.258107 9.116993 25 C 4.534340 4.153686 7.384435 5.130917 4.786075 26 C 9.125752 9.106638 2.508053 10.487241 10.473708 27 C 8.099197 7.516227 2.484382 9.395360 8.888564 28 C 10.321733 10.101040 3.778910 11.674637 11.479476 29 C 9.422688 8.687764 3.763801 10.700498 10.047403 30 C 10.454066 9.913479 4.266664 11.770863 11.286187 31 C 11.808066 11.139188 5.704595 13.109414 12.500526 32 H 2.765930 3.846530 4.315009 3.985852 4.811418 33 H 4.123106 4.471023 3.659636 5.449161 5.722624 34 H 2.941983 4.210122 4.680648 4.229853 5.209928 35 H 4.551610 3.774526 4.071425 5.567801 4.933613 36 H 3.381411 2.958702 5.335350 4.156487 3.803209 37 H 4.574505 4.589599 4.290085 5.532186 5.540508 38 H 3.962736 2.851610 4.917865 5.012678 4.165645 39 H 3.355047 1.083638 6.547220 3.873172 2.148359 40 H 2.153589 3.872203 8.656389 1.082680 3.413388 41 H 3.839209 2.167391 8.869663 3.400546 1.083203 42 H 3.335652 4.693857 7.094853 3.997693 5.205124 43 H 7.567623 8.282162 2.213680 8.914721 9.544907 44 H 5.408592 4.672998 8.125084 5.877581 5.188658 45 H 9.249194 9.498297 2.735437 10.614034 10.840244 46 H 7.330496 6.551119 2.673400 8.581739 7.912463 47 H 11.257769 11.134453 4.655192 12.619610 12.511576 48 H 9.761872 8.771644 4.633866 10.984002 10.096371 21 22 23 24 25 21 C 0.000000 22 C 6.837597 0.000000 23 C 4.756737 8.826060 0.000000 24 C 7.934273 2.536680 9.768373 0.000000 25 C 2.091511 7.702210 5.217957 8.162748 0.000000 26 C 9.018151 3.022597 11.072168 1.401364 9.328228 27 C 8.099896 3.766751 9.714123 1.400857 7.980259 28 C 10.094422 4.404393 12.174947 2.421961 10.202330 29 C 9.280669 4.948084 10.948962 2.422023 8.981651 30 C 10.212122 5.203034 12.118520 2.791754 10.044033 31 C 11.474445 6.616787 13.395551 4.229702 11.162959 32 H 4.769831 4.230496 4.838545 5.697215 5.924882 33 H 3.245710 3.817171 6.102061 4.692263 3.888664 34 H 2.642753 4.444657 5.188087 5.971809 4.134683 35 H 6.321372 4.869964 5.694307 4.863387 6.510876 36 H 5.984661 5.798471 4.302640 6.375310 6.461782 37 H 6.875226 4.677859 5.930701 5.330849 7.535829 38 H 3.770923 5.622243 5.057118 5.622965 3.251077 39 H 4.680686 7.217183 3.372270 7.354278 4.238267 40 H 4.581481 8.524349 2.163056 9.986752 5.829538 41 H 5.642085 9.388811 2.141533 9.781245 5.300347 42 H 1.081185 6.861723 4.882422 8.273449 3.152428 43 H 7.557332 1.079922 9.796664 2.941685 8.488231 44 H 3.135850 8.551591 5.751425 8.774839 1.080504 45 H 9.162812 2.726986 11.317249 2.161991 9.694807 46 H 7.454489 4.031060 8.803302 2.146685 7.218466 47 H 10.968909 5.068211 13.169597 3.406309 11.139136 48 H 9.609797 5.890329 11.100735 3.406704 9.085757 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790961 1.386786 2.428601 0.000000 30 C 2.407465 2.407691 1.400224 1.399182 0.000000 31 C 3.721618 3.722292 2.455587 2.455195 1.437947 32 H 6.805514 6.152509 8.075682 7.531525 8.391746 33 H 5.792517 4.971242 6.891905 6.215551 7.072691 34 H 7.002724 6.439327 8.235074 7.760594 8.567913 35 H 6.183737 4.662380 7.124167 5.845722 6.978195 36 H 7.651029 6.349363 8.708664 7.584888 8.678742 37 H 6.461450 5.534685 7.555079 6.775416 7.690740 38 H 6.961911 5.266987 7.824659 6.356921 7.560508 39 H 8.745085 6.945561 9.631558 8.025168 9.310957 40 H 11.157671 10.230720 12.393433 11.562693 12.577938 41 H 11.162498 9.422415 12.094569 10.502218 11.793709 42 H 9.287560 8.600445 10.443453 9.835910 10.691474 43 H 2.916138 4.304227 4.246810 5.302405 5.276913 44 H 9.947032 8.448354 10.720317 9.340788 10.442083 45 H 1.084506 3.404044 2.133955 3.875342 3.386137 46 H 3.394478 1.083543 3.874840 2.148444 3.394332 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875137 2.150582 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800974 0.000000 33 H 8.398311 3.329230 0.000000 34 H 9.946598 2.562188 1.782546 0.000000 35 H 8.226779 3.061651 4.269422 4.699603 0.000000 36 H 9.963308 2.502435 4.747917 4.521890 1.777485 37 H 9.003343 2.488120 4.909116 4.831496 1.774753 38 H 8.740969 4.038716 2.567921 3.507066 3.450578 39 H 10.467949 4.300914 4.513793 4.670714 3.444608 40 H 13.942982 4.520679 6.127498 4.696229 6.453949 41 H 12.943933 5.785608 6.577233 6.217365 5.484807 42 H 12.000496 4.678511 3.636448 2.534670 6.707228 43 H 6.618984 5.166593 4.632083 5.206502 5.932561 44 H 11.472894 6.865023 4.778289 5.186479 7.124841 45 H 4.587360 6.825817 5.997092 7.006803 6.639149 46 H 4.600729 5.592543 4.467592 5.939400 3.822017 47 H 2.674340 8.951064 7.786652 9.075181 8.138882 48 H 2.673181 8.067947 6.701169 8.300449 6.074126 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963702 4.801170 0.000000 39 H 3.095311 4.632537 2.390046 0.000000 40 H 4.975781 6.201082 5.988422 4.955786 0.000000 41 H 4.460398 6.230076 4.724933 2.501821 4.297652 42 H 6.205409 6.991588 4.582212 5.346380 4.212592 43 H 6.842733 5.655002 6.600567 8.272142 9.365238 44 H 7.148551 8.296934 3.768138 4.599165 6.604853 45 H 7.950767 6.661142 7.482033 9.248903 11.196646 46 H 5.533272 4.945381 4.345634 5.923653 9.468728 47 H 9.688945 8.460589 8.858950 10.691170 13.301288 48 H 7.840374 7.199164 6.449378 8.003784 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.128074 0.000000 43 H 10.431185 7.512936 0.000000 44 H 5.503228 4.168856 9.340921 0.000000 45 H 11.600645 9.310461 2.267140 10.392917 0.000000 46 H 8.400529 8.022383 4.774019 7.654948 4.295395 47 H 13.147706 11.271151 4.702806 11.667620 2.461274 48 H 10.446607 10.255548 6.322274 9.330386 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484613 4.301930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894039 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6686921576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1344 232. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001754 -0.000003952 -0.000002109 2 9 0.000000278 -0.000002493 0.000000065 3 9 0.000001010 0.000001374 0.000001148 4 8 -0.000001163 0.000001782 0.000001609 5 7 0.000003545 -0.000001270 0.000003744 6 7 0.000001738 -0.000000033 -0.000003145 7 7 -0.000001449 -0.000001305 0.000003442 8 7 -0.000002579 -0.000002977 0.000003138 9 7 0.000000508 0.000003210 -0.000001708 10 6 -0.000000861 0.000000240 -0.000000300 11 6 0.000000061 -0.000001784 -0.000002226 12 6 -0.000001654 -0.000001253 0.000001922 13 6 0.000001781 0.000001094 -0.000000384 14 6 0.000000111 0.000001201 -0.000002908 15 6 -0.000001161 -0.000001337 0.000000679 16 6 -0.000002230 -0.000001135 -0.000000171 17 6 -0.000000047 0.000001880 0.000001035 18 6 -0.000000400 -0.000001942 -0.000002356 19 6 0.000002594 -0.000000702 0.000002622 20 6 -0.000000565 0.000002305 0.000001381 21 6 -0.000000660 -0.000001547 0.000004452 22 6 0.000000468 -0.000001916 -0.000001859 23 6 -0.000002138 0.000001057 -0.000001815 24 6 0.000000249 -0.000000016 -0.000001500 25 6 0.000000925 0.000003035 0.000007072 26 6 0.000000371 -0.000001420 -0.000001386 27 6 -0.000000171 0.000001160 -0.000000983 28 6 0.000000995 -0.000000423 -0.000001285 29 6 -0.000000542 0.000002355 -0.000001478 30 6 -0.000000269 0.000001563 -0.000001915 31 6 -0.000001696 0.000001298 -0.000000036 32 1 0.000000850 -0.000001112 -0.000002447 33 1 0.000000176 -0.000001576 0.000000761 34 1 0.000001234 -0.000002028 0.000001194 35 1 -0.000000192 0.000002036 -0.000002372 36 1 0.000000044 0.000001575 -0.000002538 37 1 0.000000097 0.000000739 -0.000003769 38 1 -0.000000764 0.000001063 0.000001866 39 1 -0.000000582 0.000002950 0.000000585 40 1 -0.000000254 -0.000001571 -0.000000444 41 1 -0.000000800 0.000003436 0.000000875 42 1 0.000001213 -0.000002836 0.000003677 43 1 0.000000651 -0.000003728 -0.000001888 44 1 -0.000000362 0.000000872 0.000005916 45 1 0.000000598 -0.000002187 -0.000002779 46 1 -0.000000408 0.000001929 -0.000000587 47 1 0.000000256 -0.000000916 -0.000002420 48 1 -0.000000561 0.000003306 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007072 RMS 0.000001931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001819 RMS 0.000000476 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 16 17 DE= -4.86D-10 DEPred=-4.86D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.47D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00093 0.00265 0.00445 0.00518 0.00738 Eigenvalues --- 0.00837 0.00938 0.01343 0.01350 0.01512 Eigenvalues --- 0.01555 0.01796 0.01813 0.02058 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02183 Eigenvalues --- 0.02187 0.02197 0.02204 0.02209 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02296 Eigenvalues --- 0.02436 0.02501 0.02556 0.02797 0.03964 Eigenvalues --- 0.04593 0.04882 0.05205 0.05464 0.05646 Eigenvalues --- 0.05713 0.05807 0.05841 0.06696 0.07140 Eigenvalues --- 0.07594 0.08158 0.08466 0.09249 0.12522 Eigenvalues --- 0.14797 0.15503 0.15938 0.15983 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16015 Eigenvalues --- 0.16020 0.16056 0.16174 0.16553 0.17101 Eigenvalues --- 0.17401 0.19340 0.20347 0.21805 0.22033 Eigenvalues --- 0.22524 0.22747 0.23423 0.23943 0.24094 Eigenvalues --- 0.24296 0.24613 0.24873 0.24946 0.25028 Eigenvalues --- 0.25240 0.25318 0.25983 0.26153 0.27482 Eigenvalues --- 0.28290 0.28605 0.29406 0.30725 0.31536 Eigenvalues --- 0.32483 0.33033 0.33948 0.34055 0.34520 Eigenvalues --- 0.34569 0.34596 0.34837 0.34905 0.35167 Eigenvalues --- 0.35470 0.35480 0.35530 0.35565 0.35624 Eigenvalues --- 0.35705 0.35860 0.35969 0.36154 0.36462 Eigenvalues --- 0.37070 0.39882 0.40000 0.41906 0.42650 Eigenvalues --- 0.43030 0.43774 0.44308 0.45804 0.46237 Eigenvalues --- 0.46724 0.46907 0.47273 0.47547 0.47601 Eigenvalues --- 0.48077 0.49291 0.49610 0.50762 0.52715 Eigenvalues --- 0.53224 0.53857 0.55177 0.56808 0.61137 Eigenvalues --- 0.64219 0.66066 1.30479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.48234440D-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= 9.29632097D-04 Quartic linear search produced a step of -0.09240. Iteration 1 RMS(Cart)= 0.00005587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29677 -0.00000 0.00000 -0.00001 -0.00001 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53297 -0.00000 -0.00000 -0.00000 -0.00000 2.53297 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53495 0.00000 0.00000 0.00000 0.00000 2.53495 R10 2.44970 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00001 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49822 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18838 0.00000 0.00000 0.00000 0.00000 2.18838 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 R17 2.92477 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 0.00000 0.00000 2.89473 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63358 0.00000 -0.00000 0.00001 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61519 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63071 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64819 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26355 0.00000 0.00000 -0.00001 -0.00001 2.26354 A6 1.95015 -0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92932 -0.00000 0.00000 -0.00001 -0.00001 1.92931 A12 1.92117 0.00000 0.00000 0.00001 0.00001 1.92118 A13 1.91102 -0.00000 -0.00000 0.00000 0.00000 1.91103 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94881 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 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-3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.613603D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550730 2.613034 2 9 0 -3.555455 -0.924310 1.740451 3 9 0 -6.938816 -0.986724 -1.491114 4 8 0 -0.783520 0.306800 -1.221894 5 7 0 -2.203791 2.004644 0.784455 6 7 0 1.569204 -1.036952 0.238662 7 7 0 -1.994686 2.742584 -0.325350 8 7 0 -3.829668 3.466357 0.764841 9 7 0 8.696825 0.780427 -1.731122 10 6 0 -1.506669 -0.179508 -0.116731 11 6 0 -0.867568 -1.537873 0.290938 12 6 0 -1.387747 0.834056 1.046883 13 6 0 -2.976287 -0.397527 -0.489795 14 6 0 -0.783453 -2.491139 -0.903815 15 6 0 0.498719 -1.349545 0.899583 16 6 0 -3.934631 -0.764350 0.453200 17 6 0 -3.420347 -0.237597 -1.803043 18 6 0 2.669095 -0.932662 1.066646 19 6 0 -5.270068 -0.968445 0.152997 20 6 0 -4.752121 -0.433377 -2.158055 21 6 0 -3.306562 2.438633 1.412952 22 6 0 2.416191 -1.173759 2.389657 23 6 0 -5.651877 -0.795530 -1.168821 24 6 0 3.973883 -0.574161 0.479467 25 6 0 -2.993476 3.608047 -0.292585 26 6 0 5.158059 -0.666371 1.223139 27 6 0 4.034261 -0.132011 -0.848411 28 6 0 6.375313 -0.316835 0.660596 29 6 0 5.247074 0.218534 -1.422326 30 6 0 6.420962 0.127797 -0.666375 31 6 0 7.681623 0.489288 -1.256076 32 1 0 -1.519495 -1.969448 1.057598 33 1 0 -0.343415 1.144264 1.131731 34 1 0 -1.718812 0.407350 1.993537 35 1 0 -0.125077 -2.073257 -1.666098 36 1 0 -1.773494 -2.650969 -1.336822 37 1 0 -0.383548 -3.455398 -0.583218 38 1 0 -1.026504 1.241682 -1.341741 39 1 0 -2.695133 0.039260 -2.559143 40 1 0 -5.980295 -1.248915 0.920531 41 1 0 -5.093732 -0.310239 -3.178578 42 1 0 -3.674608 1.985594 2.323039 43 1 0 3.095485 -1.143423 3.228627 44 1 0 -3.115039 4.364826 -1.054161 45 1 0 5.135323 -1.024918 2.246408 46 1 0 3.117401 -0.064848 -1.421927 47 1 0 7.289520 -0.391390 1.238470 48 1 0 5.290744 0.562884 -2.449465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445005 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531313 4.239663 6.295502 0.000000 5 N 4.975487 3.364476 6.045409 2.987521 0.000000 6 N 2.561244 5.341366 8.682226 3.078020 4.876955 7 N 5.885821 4.488836 6.301679 2.864220 1.349054 8 N 7.044994 4.506102 5.880991 4.817565 2.186427 9 N 9.345262 12.848202 15.737016 9.505818 11.253899 10 C 3.802597 2.863805 5.661161 1.407418 2.463460 11 C 2.834459 3.114849 6.351341 2.387162 3.818178 12 C 3.569797 2.876081 6.369540 2.406333 1.450887 13 C 4.990082 2.363669 4.129337 2.416666 2.826817 14 C 3.953238 4.138972 6.363700 2.815962 5.007962 15 C 1.744569 4.162236 7.820742 2.981322 4.308990 16 C 5.225160 1.351435 3.585378 3.725963 3.282205 17 C 6.219571 3.611950 3.610832 2.754443 3.633567 18 C 2.535021 6.260919 9.942686 4.323683 5.696702 19 C 6.536526 2.337061 2.342681 4.862683 4.317413 20 C 7.373678 4.107478 2.352156 4.144158 4.593071 21 C 5.820167 3.388007 5.775807 4.225265 1.341439 22 C 1.715292 6.012008 10.129734 5.047129 5.832937 23 C 7.480432 3.588236 1.340387 4.991878 4.852377 24 C 3.981070 7.642226 11.096864 5.128704 6.701261 25 C 7.009120 4.999131 6.173661 4.079920 2.086749 26 C 4.698518 8.732666 12.401781 6.498278 7.843698 27 C 4.972876 8.058147 11.025063 4.852120 6.792999 28 C 6.073783 10.007760 13.503504 7.428431 8.888511 29 C 6.290303 9.423045 12.245542 6.034570 7.973422 30 C 6.755979 10.316426 13.431531 7.228085 8.945045 31 C 8.189680 11.715347 14.696635 8.467179 10.206933 32 H 2.789415 2.388249 6.068831 3.304399 4.041816 33 H 3.266489 3.868686 7.410785 2.536649 2.078906 34 H 3.217377 2.282680 6.429205 3.350206 2.061173 35 H 4.400398 4.969120 6.902044 2.509091 5.191873 36 H 4.818652 3.953017 5.429002 3.121162 5.134171 37 H 3.891849 4.676198 7.063297 3.836928 5.915731 38 H 5.159612 4.537293 6.320090 0.973348 2.547318 39 H 6.418902 4.489446 4.494683 2.348206 3.909450 40 H 6.953973 2.580211 2.608360 5.832385 4.986598 41 H 8.325993 5.190398 2.590270 4.773601 5.423659 42 H 5.677678 2.970041 5.834166 4.872708 2.128593 43 H 2.451443 6.818921 11.089982 6.079225 6.630733 44 H 7.964992 5.998231 6.591758 4.683128 3.127513 45 H 4.424195 8.706074 12.639437 6.988226 8.073298 46 H 4.904735 7.434132 10.098621 3.923688 6.120948 47 H 6.774712 10.869658 14.500021 8.468462 9.801534 48 H 7.116441 9.900625 12.364540 6.202354 8.288846 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050140 2.253779 0.000000 9 N 7.614847 10.960595 13.052090 0.000000 10 C 3.212867 2.969899 4.412008 10.374923 0.000000 11 C 2.488275 4.469063 5.834461 10.046932 1.555571 12 C 3.591302 2.427731 3.601602 10.460342 1.547724 13 C 4.647688 3.294068 4.151141 11.797881 1.531824 14 C 2.992475 5.403107 6.896056 10.062964 2.546799 15 C 1.296329 4.946013 6.476573 8.869403 2.534455 16 C 5.514756 4.082660 4.243467 12.911672 2.561613 17 C 5.450060 3.619057 4.525577 12.160074 2.551311 18 C 1.380650 6.098848 7.853431 6.862630 4.405069 19 C 6.840152 4.972794 4.702826 14.201498 3.854652 20 C 6.787320 4.587917 4.960057 13.510356 3.842449 21 C 6.101782 2.198886 1.322839 12.518631 3.526217 22 C 2.315790 6.493446 7.948676 7.761831 4.760184 23 C 7.360931 5.157979 5.022268 14.445936 4.320778 24 C 2.460618 6.875489 8.792191 5.387744 5.526993 25 C 6.532710 1.321999 1.355523 12.113132 4.072725 26 C 3.739840 8.073447 9.902964 4.831537 6.815489 27 C 2.842033 6.699634 8.797285 4.832310 5.589233 28 C 4.878041 8.965992 10.884165 3.509090 7.921410 29 C 4.226329 7.747082 9.885307 3.508825 6.890288 30 C 5.071025 8.819101 10.875191 2.595989 7.952603 31 C 6.474976 9.978705 12.060550 1.158043 9.282786 32 H 3.328704 4.933721 5.913593 10.941296 2.140818 33 H 3.035356 2.721104 4.204840 9.489691 2.159673 34 H 3.997079 3.302524 3.914452 11.067870 2.200600 35 H 2.751841 5.337169 7.093714 9.272199 2.809915 36 H 4.032472 5.492032 6.787231 11.025313 2.769104 37 H 3.215215 6.409153 7.848802 10.085290 3.494348 38 H 3.798361 2.055027 4.152662 9.742047 1.936747 39 H 5.212534 3.576090 4.907243 11.446032 2.725010 40 H 7.583193 5.776623 5.184904 15.052154 4.715175 41 H 7.523321 5.202377 5.604560 13.909138 4.717946 42 H 6.401404 3.226319 2.155152 13.074440 3.916644 43 H 3.358684 7.324046 8.676292 7.724980 5.770648 44 H 7.265861 2.101910 2.150979 12.362294 4.910865 45 H 4.092480 8.464339 10.135958 5.635983 7.100367 46 H 2.469708 5.934441 8.094018 5.651554 4.806112 47 H 5.842806 9.922893 11.778917 3.488859 8.902495 48 H 4.861621 7.895597 10.096724 3.487797 7.224792 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521236 2.530146 0.000000 14 C 1.530759 3.902219 3.059926 0.000000 15 C 1.507533 2.889388 3.861655 2.489869 0.000000 16 C 3.167262 3.064960 1.393636 3.840991 4.494030 17 C 3.548543 3.660872 1.395489 3.583333 4.888732 18 C 3.670965 4.424890 5.880410 4.269854 2.216356 19 C 4.441316 4.372695 2.449604 4.854396 5.829368 20 C 4.723053 4.816329 2.436794 4.643041 6.144903 21 C 4.797939 2.527949 3.431229 6.003011 5.393886 22 C 3.914112 4.506030 6.162191 4.777046 2.434732 23 C 5.056836 5.074220 2.788954 5.162061 6.512685 24 C 4.940033 5.572442 7.019653 5.312299 3.585315 25 C 5.598257 3.473841 4.010463 6.515971 6.180163 26 C 6.159276 6.717880 8.317091 6.569267 4.720260 27 C 5.225178 5.824397 7.024735 5.364599 4.127703 28 C 7.354380 7.857408 9.422438 7.643488 5.971428 29 C 6.588557 7.106104 8.298965 6.631624 5.513348 30 C 7.537478 8.025583 9.413578 7.669342 6.301407 31 C 8.921395 9.363544 10.722158 8.981344 7.721546 32 H 1.095005 2.806619 2.643407 2.158949 2.117177 33 H 2.859288 1.092729 3.455210 4.189658 2.642378 34 H 2.721646 1.089879 2.897587 4.203663 3.033292 35 H 2.160536 4.172178 3.510151 1.090486 2.737809 36 H 2.170089 4.239841 2.691127 1.092347 3.443569 37 H 2.162249 4.697346 4.010186 1.092017 2.722446 38 H 3.227511 2.449935 2.685978 3.766272 3.750239 39 H 3.735010 3.917191 2.133549 3.577366 4.908386 40 H 5.159445 5.044426 3.426069 5.646108 6.479830 41 H 5.604024 5.735701 3.423558 5.339417 6.999076 42 H 4.942037 2.860830 3.752193 6.229968 5.528656 43 H 4.948878 5.363748 7.158871 5.825768 3.494299 44 H 6.457730 4.456934 4.797684 7.243146 7.037784 45 H 6.334168 6.888039 8.583626 6.863353 4.839154 46 H 4.580795 5.215305 6.173539 4.622985 3.727915 47 H 8.291581 8.765465 10.410271 8.612272 6.866432 48 H 7.060296 7.543223 8.550234 6.972228 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373308 0.000000 18 C 6.634293 6.767536 0.000000 19 C 1.383896 2.789570 7.991642 0.000000 20 C 2.756172 1.392115 8.106937 2.428071 0.000000 21 C 3.402161 4.185426 6.869792 4.129289 4.805224 22 C 6.652099 7.247090 1.368374 8.007707 8.521417 23 C 2.362384 2.386054 8.617117 1.386680 1.385388 24 C 7.910844 7.745822 1.475050 9.258114 9.116989 25 C 4.534294 4.153635 7.384461 5.130857 4.786012 26 C 9.125755 9.106628 2.508055 10.487244 10.473701 27 C 8.099215 7.516226 2.484384 9.395370 8.888560 28 C 10.321736 10.101027 3.778911 11.674637 11.479467 29 C 9.422705 8.687761 3.763802 10.700507 10.047397 30 C 10.454075 9.913471 4.266666 11.770867 11.286178 31 C 11.808073 11.139178 5.704596 13.109416 12.500515 32 H 2.765943 3.846533 4.315009 3.985863 4.811425 33 H 4.123111 4.471012 3.659655 5.449162 5.722615 34 H 2.942002 4.210131 4.680650 4.229872 5.209943 35 H 4.551633 3.774547 4.071393 5.567823 4.933637 36 H 3.381423 2.958690 5.335339 4.156498 3.803203 37 H 4.574504 4.589593 4.290091 5.532181 5.540501 38 H 3.962724 2.851588 4.917881 5.012658 4.165623 39 H 3.355049 1.083638 6.547207 3.873172 2.148362 40 H 2.153589 3.872203 8.656404 1.082680 3.413387 41 H 3.839211 2.167392 8.869657 3.400548 1.083203 42 H 3.335581 4.693803 7.094880 3.997614 5.205061 43 H 7.567643 8.282167 2.213683 8.914740 9.544917 44 H 5.408541 4.672937 8.125110 5.877513 5.188581 45 H 9.249192 9.498285 2.735439 10.614034 10.840238 46 H 7.330522 6.551125 2.673401 8.581755 7.912463 47 H 11.257767 11.134438 4.655193 12.619608 12.511565 48 H 9.761893 8.771644 4.633868 10.984012 10.096365 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756666 8.826072 0.000000 24 C 7.934305 2.536681 9.768373 0.000000 25 C 2.091509 7.702246 5.217890 8.162783 0.000000 26 C 9.018142 3.022589 11.072166 1.401365 9.328215 27 C 8.099979 3.766759 9.714124 1.400857 7.980355 28 C 10.094422 4.404386 12.174942 2.421960 10.202327 29 C 9.280751 4.948090 10.948961 2.422023 8.981748 30 C 10.212164 5.203035 12.118517 2.791755 10.044078 31 C 11.474488 6.616787 13.395544 4.229701 11.163007 32 H 4.769808 4.230500 4.838554 5.697216 5.924869 33 H 3.245723 3.817202 6.102058 4.692280 3.888666 34 H 2.642753 4.444667 5.188105 5.971813 4.134681 35 H 6.321357 4.869937 5.694330 4.863353 6.510873 36 H 5.984614 5.798471 4.302643 6.375295 6.461739 37 H 6.875195 4.677863 5.930693 5.330857 7.535811 38 H 3.770901 5.622262 5.057095 5.622984 3.251061 39 H 4.680639 7.217178 3.372270 7.354264 4.238223 40 H 4.581413 8.524375 2.163056 9.986766 5.829479 41 H 5.642023 9.388815 2.141532 9.781236 5.300282 42 H 1.081185 6.861762 4.882348 8.273483 3.152425 43 H 7.557381 1.079922 9.796679 2.941687 8.488277 44 H 3.135849 8.551626 5.751345 8.774875 1.080504 45 H 9.162764 2.726968 11.317248 2.161992 9.694752 46 H 7.454613 4.031073 8.803306 2.146685 7.218614 47 H 10.968885 5.068202 13.169592 3.406309 11.139104 48 H 9.609910 5.890338 11.100734 3.406704 9.085893 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385763 2.791377 0.000000 29 C 2.790961 1.386786 2.428601 0.000000 30 C 2.407466 2.407692 1.400226 1.399181 0.000000 31 C 3.721617 3.722291 2.455588 2.455193 1.437946 32 H 6.805523 6.152500 8.075688 7.531517 8.391745 33 H 5.792492 4.971307 6.891886 6.215606 7.072707 34 H 7.002695 6.439366 8.235049 7.760628 8.567917 35 H 6.183732 4.662311 7.124155 5.845660 6.978160 36 H 7.651043 6.349309 8.708669 7.584836 8.678719 37 H 6.461501 5.534643 7.555121 6.775381 7.690746 38 H 6.961902 5.267044 7.824654 6.356973 7.560530 39 H 8.745066 6.945551 9.631537 8.025157 9.310940 40 H 11.157682 10.230737 12.393442 11.562708 12.577949 41 H 11.162489 9.422404 12.094556 10.502204 11.793694 42 H 9.287556 8.600524 10.443458 9.835989 10.691517 43 H 2.916122 4.304241 4.246799 5.302417 5.276916 44 H 9.947019 8.448454 10.720314 9.340890 10.442132 45 H 1.084506 3.404045 2.133954 3.875341 3.386137 46 H 3.394479 1.083542 3.874840 2.148444 3.394332 47 H 2.149181 3.875443 1.084100 3.409315 2.156938 48 H 3.875137 2.150581 3.409204 1.084204 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398325 3.329244 0.000000 34 H 9.946601 2.562202 1.782546 0.000000 35 H 8.226744 3.061650 4.269421 4.699610 0.000000 36 H 9.963282 2.502446 4.747912 4.521902 1.777485 37 H 9.003348 2.488111 4.909129 4.831502 1.774754 38 H 8.740990 4.038716 2.567910 3.507062 3.450594 39 H 10.467931 4.300912 4.513774 4.670716 3.444626 40 H 13.942991 4.520696 6.127506 4.696254 6.453974 41 H 12.943916 5.785614 6.577222 6.217379 5.484830 42 H 12.000541 4.678484 3.636468 2.534673 6.707209 43 H 6.618986 5.166597 4.632118 5.206515 5.932533 44 H 11.472946 6.865007 4.778289 5.186476 7.124834 45 H 4.587359 6.825834 5.997035 7.006746 6.639166 46 H 4.600728 5.592527 4.467703 5.939471 3.821909 47 H 2.674341 8.951075 7.786612 9.075140 8.138884 48 H 2.673181 8.067934 6.701247 8.300502 6.074044 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963678 4.801177 0.000000 39 H 3.095289 4.632530 2.390022 0.000000 40 H 4.975799 6.201081 5.988406 4.955787 0.000000 41 H 4.460388 6.230068 4.724910 2.501825 4.297652 42 H 6.205363 6.991551 4.582191 5.346334 4.212514 43 H 6.842732 5.655003 6.600589 8.272138 9.365267 44 H 7.148498 8.296911 3.768119 4.599110 6.604786 45 H 7.950807 6.661228 7.482005 9.248883 11.196655 46 H 5.533184 4.945292 4.345733 5.923652 9.468749 47 H 9.688966 8.460654 8.858931 10.691147 13.301295 48 H 7.840299 7.199101 6.449452 8.003777 11.902765 41 42 43 44 45 41 H 0.000000 42 H 6.128014 0.000000 43 H 10.431191 7.512989 0.000000 44 H 5.503145 4.168854 9.340969 0.000000 45 H 11.600638 9.310421 2.267098 10.392862 0.000000 46 H 8.400521 8.022498 4.774040 7.655102 4.295396 47 H 13.147693 11.271134 4.702788 11.667588 2.461273 48 H 10.446592 10.255654 6.322291 9.330532 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484613 4.301930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894058 0.0617401 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6695644965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001940 -0.000002664 -0.000000341 2 9 0.000000702 -0.000002514 -0.000000004 3 9 0.000000451 0.000001378 0.000000757 4 8 -0.000000108 0.000001342 0.000001758 5 7 0.000002753 -0.000001118 0.000004361 6 7 -0.000000265 0.000000648 -0.000002878 7 7 -0.000001814 0.000001422 0.000005507 8 7 0.000000547 -0.000000236 0.000006701 9 7 0.000000423 0.000002943 -0.000001510 10 6 -0.000001413 0.000000466 -0.000001024 11 6 0.000000412 -0.000001650 -0.000001942 12 6 -0.000000486 -0.000002332 0.000002026 13 6 0.000001301 0.000000282 0.000002244 14 6 -0.000000038 0.000002122 -0.000002246 15 6 -0.000000342 -0.000001835 -0.000002406 16 6 -0.000000431 -0.000000657 -0.000001539 17 6 -0.000000658 0.000001746 0.000000391 18 6 0.000001859 -0.000001722 -0.000001102 19 6 0.000000971 -0.000000742 0.000001345 20 6 0.000000315 0.000002658 0.000000870 21 6 -0.000002519 -0.000002942 0.000002893 22 6 -0.000000524 -0.000002725 -0.000002921 23 6 -0.000001756 0.000000667 0.000000229 24 6 -0.000000429 0.000000103 -0.000001721 25 6 -0.000000021 -0.000000327 0.000002066 26 6 -0.000000615 -0.000001634 -0.000001453 27 6 0.000000077 0.000000936 0.000000057 28 6 0.000001858 0.000000200 -0.000002635 29 6 -0.000000636 0.000002555 -0.000002039 30 6 -0.000000599 0.000000860 -0.000000463 31 6 -0.000001194 0.000001871 -0.000000580 32 1 0.000000276 -0.000001105 -0.000002309 33 1 0.000000242 -0.000001551 0.000001071 34 1 0.000000995 -0.000002300 0.000001308 35 1 -0.000000253 0.000001886 -0.000002626 36 1 -0.000000076 0.000001448 -0.000002623 37 1 0.000000248 0.000000587 -0.000003850 38 1 -0.000000383 0.000001227 0.000001637 39 1 -0.000001028 0.000002767 0.000000437 40 1 -0.000000011 -0.000001540 -0.000000346 41 1 -0.000000775 0.000003421 0.000000963 42 1 0.000001257 -0.000003313 0.000003627 43 1 0.000000508 -0.000003847 -0.000001820 44 1 -0.000000515 0.000001208 0.000006222 45 1 0.000000697 -0.000002223 -0.000002808 46 1 -0.000000615 0.000001952 -0.000000726 47 1 0.000000153 -0.000000962 -0.000002413 48 1 -0.000000486 0.000003245 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000001885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001661 RMS 0.000000375 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 16 17 18 DE= -2.01D-10 DEPred=-2.61D-10 R= 7.69D-01 Trust test= 7.69D-01 RLast= 2.53D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00102 0.00257 0.00441 0.00520 0.00656 Eigenvalues --- 0.00766 0.00937 0.01278 0.01373 0.01491 Eigenvalues --- 0.01543 0.01796 0.01826 0.02060 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02183 Eigenvalues --- 0.02187 0.02198 0.02207 0.02209 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02282 0.02297 Eigenvalues --- 0.02445 0.02499 0.02520 0.02796 0.04027 Eigenvalues --- 0.04870 0.05121 0.05209 0.05613 0.05652 Eigenvalues --- 0.05713 0.05813 0.06613 0.06707 0.06996 Eigenvalues --- 0.07677 0.08431 0.08491 0.09263 0.12425 Eigenvalues --- 0.14815 0.15679 0.15939 0.15988 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16018 Eigenvalues --- 0.16025 0.16063 0.16145 0.16633 0.17205 Eigenvalues --- 0.17410 0.19376 0.20349 0.21984 0.22306 Eigenvalues --- 0.22693 0.23224 0.23413 0.23924 0.24059 Eigenvalues --- 0.24303 0.24555 0.24883 0.24923 0.25002 Eigenvalues --- 0.25240 0.25353 0.25975 0.26280 0.27498 Eigenvalues --- 0.28586 0.28801 0.29410 0.30905 0.31662 Eigenvalues --- 0.32584 0.33333 0.33965 0.34171 0.34518 Eigenvalues --- 0.34571 0.34622 0.34740 0.34896 0.35261 Eigenvalues --- 0.35472 0.35482 0.35523 0.35596 0.35627 Eigenvalues --- 0.35699 0.35890 0.35982 0.36162 0.36595 Eigenvalues --- 0.37183 0.39922 0.40235 0.41907 0.42630 Eigenvalues --- 0.43138 0.43919 0.44702 0.45881 0.46607 Eigenvalues --- 0.46787 0.46953 0.47272 0.47513 0.47599 Eigenvalues --- 0.48018 0.49351 0.50267 0.51153 0.52812 Eigenvalues --- 0.53305 0.53857 0.55311 0.56719 0.61231 Eigenvalues --- 0.64899 0.65422 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.18342456D-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= 1.01864251D-03 Quartic linear search produced a step of -0.20701. Iteration 1 RMS(Cart)= 0.00006791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53297 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53495 0.00000 -0.00000 0.00000 0.00000 2.53495 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49822 -0.00000 -0.00000 0.00000 -0.00000 2.49822 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18838 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 -0.00000 -0.00000 -0.00000 2.89473 R19 2.89272 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92931 0.00000 0.00000 -0.00000 0.00000 1.92931 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92839 0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85777 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92747 0.00000 0.00000 -0.00000 -0.00000 1.92747 A22 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A23 1.87773 -0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89412 -0.00000 0.00000 -0.00001 -0.00001 1.89411 A25 1.95335 0.00000 -0.00000 0.00001 0.00001 1.95335 A26 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91864 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00001 -0.00000 2.18058 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06342 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09235 -0.00000 -0.00000 -0.00000 -0.00000 2.09235 A45 2.00345 -0.00000 -0.00000 0.00000 0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 0.00000 0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 -0.00000 2.20332 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 -0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12466 -0.00000 0.00000 -0.00000 -0.00000 2.12466 A53 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A54 1.92504 0.00000 -0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21847 0.00000 0.00000 0.00000 0.00000 2.21847 A57 1.92125 0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 0.00000 0.00000 2.10965 A59 2.25225 0.00000 -0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 -0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11792 0.00000 -0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15753 0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10570 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 0.00000 0.00000 2.10053 A75 2.08684 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 -0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09284 -0.00000 -0.00000 0.00000 0.00000 2.09284 A81 2.10047 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09171 0.00000 -0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A85 3.14161 0.00000 0.00000 -0.00000 0.00000 3.14161 D1 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 -0.00000 -0.00000 0.00000 0.00000 -3.13834 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 -0.00000 -0.00001 -0.00001 3.12659 D5 -2.90005 -0.00000 0.00000 -0.00002 -0.00002 -2.90007 D6 -0.82118 -0.00000 0.00000 -0.00002 -0.00002 -0.82120 D7 1.30090 0.00000 0.00000 -0.00002 -0.00001 1.30089 D8 3.02900 -0.00000 0.00001 -0.00003 -0.00002 3.02898 D9 0.01402 -0.00000 -0.00000 0.00001 0.00000 0.01402 D10 -1.01988 0.00000 0.00000 -0.00000 -0.00000 -1.01988 D11 1.05747 -0.00000 0.00000 -0.00001 -0.00001 1.05746 D12 3.12683 -0.00000 0.00000 -0.00001 -0.00001 3.12682 D13 1.96653 -0.00000 0.00001 -0.00005 -0.00003 1.96649 D14 -2.23931 -0.00000 0.00001 -0.00006 -0.00004 -2.23935 D15 -0.16994 -0.00000 0.00001 -0.00005 -0.00004 -0.16999 D16 -0.01983 -0.00000 -0.00000 -0.00001 -0.00001 -0.01984 D17 3.12891 0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01911 -0.00000 -0.00001 0.00003 0.00002 -3.01909 D19 0.12963 0.00000 -0.00001 0.00004 0.00004 0.12967 D20 -0.00440 0.00000 0.00000 0.00000 0.00001 -0.00439 D21 3.14030 0.00000 -0.00000 -0.00000 -0.00000 3.14030 D22 -0.00053 -0.00000 -0.00000 -0.00001 -0.00001 -0.00054 D23 -3.13488 0.00000 0.00000 0.00001 0.00001 -3.13488 D24 -0.00407 0.00000 0.00001 -0.00000 0.00001 -0.00407 D25 3.13231 -0.00000 -0.00000 -0.00001 -0.00001 3.13231 D26 0.01599 0.00000 0.00001 0.00001 0.00001 0.01601 D27 -3.13315 0.00000 0.00000 -0.00001 -0.00000 -3.13315 D28 -0.00731 -0.00000 -0.00001 -0.00000 -0.00001 -0.00732 D29 3.13961 -0.00000 -0.00000 0.00000 -0.00000 3.13961 D30 -0.92873 -0.00000 -0.00000 0.00001 0.00000 -0.92873 D31 1.22458 -0.00000 -0.00000 0.00000 0.00000 1.22459 D32 -3.00909 -0.00000 -0.00000 0.00000 0.00000 -3.00908 D33 -2.99482 0.00000 -0.00000 0.00001 0.00001 -2.99481 D34 -0.84150 0.00000 -0.00000 0.00001 0.00001 -0.84150 D35 1.20801 0.00000 -0.00000 0.00001 0.00001 1.20802 D36 1.16521 0.00000 0.00000 0.00000 0.00000 1.16521 D37 -2.96466 -0.00000 0.00000 0.00000 0.00000 -2.96466 D38 -0.91515 -0.00000 0.00000 0.00000 0.00000 -0.91515 D39 1.29055 0.00000 -0.00000 0.00001 0.00001 1.29055 D40 -0.78989 0.00000 -0.00000 0.00002 0.00001 -0.78988 D41 -2.90116 0.00000 -0.00000 0.00002 0.00002 -2.90114 D42 -2.94488 -0.00000 -0.00000 0.00001 0.00000 -2.94488 D43 1.25786 -0.00000 -0.00000 0.00001 0.00001 1.25787 D44 -0.85340 0.00000 -0.00000 0.00001 0.00001 -0.85339 D45 -0.83210 -0.00000 -0.00000 0.00001 0.00001 -0.83209 D46 -2.91253 -0.00000 -0.00000 0.00002 0.00001 -2.91252 D47 1.25938 0.00000 -0.00000 0.00002 0.00001 1.25940 D48 -3.04263 -0.00000 -0.00000 0.00001 0.00001 -3.04262 D49 0.10021 -0.00000 -0.00000 0.00001 0.00001 0.10022 D50 1.18224 0.00000 -0.00000 0.00001 0.00001 1.18225 D51 -1.95811 0.00000 -0.00000 0.00001 0.00001 -1.95809 D52 -0.93657 0.00000 0.00000 0.00001 0.00001 -0.93657 D53 2.20627 0.00000 0.00000 0.00001 0.00001 2.20628 D54 1.10615 -0.00000 -0.00001 -0.00000 -0.00001 1.10614 D55 -0.99499 -0.00000 -0.00001 -0.00000 -0.00001 -0.99500 D56 -3.08733 -0.00000 -0.00000 -0.00000 -0.00001 -3.08733 D57 -1.06297 0.00000 -0.00000 0.00000 -0.00000 -1.06297 D58 3.11908 0.00000 -0.00000 0.00000 -0.00000 3.11907 D59 1.02674 0.00000 -0.00000 0.00000 -0.00000 1.02674 D60 -3.12882 -0.00000 -0.00001 -0.00000 -0.00001 -3.12882 D61 1.05323 -0.00000 -0.00001 -0.00000 -0.00001 1.05322 D62 -1.03911 -0.00000 -0.00001 -0.00000 -0.00001 -1.03911 D63 1.86194 -0.00000 -0.00000 -0.00000 -0.00001 1.86193 D64 -1.28297 0.00000 0.00000 0.00000 0.00000 -1.28297 D65 -2.25664 -0.00000 -0.00000 -0.00000 -0.00001 -2.25664 D66 0.88164 0.00000 0.00000 0.00000 0.00000 0.88164 D67 -0.17296 -0.00000 -0.00000 -0.00000 -0.00000 -0.17296 D68 2.96532 0.00000 0.00000 0.00000 0.00001 2.96533 D69 0.00761 -0.00000 -0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 -0.00000 -0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 0.00000 -0.00000 -0.00000 -0.00000 0.00765 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 -0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 0.00001 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 0.00001 0.00001 -3.12662 D87 3.13890 -0.00000 -0.00000 -0.00001 -0.00001 3.13889 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95712 0.00000 0.00002 0.00009 0.00011 -2.95700 D90 0.18455 -0.00000 0.00002 0.00009 0.00011 0.18466 D91 0.19263 0.00000 0.00002 0.00011 0.00013 0.19276 D92 -2.94889 0.00000 0.00002 0.00011 0.00013 -2.94876 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 -0.00000 0.00000 0.00001 0.00001 0.02111 D103 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00001 -0.00001 3.12435 D112 -0.01068 0.00000 -0.00000 -0.00000 -0.00001 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.347633D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550708 2.613052 2 9 0 -3.555456 -0.924265 1.740464 3 9 0 -6.938812 -0.986731 -1.491105 4 8 0 -0.783512 0.306778 -1.221896 5 7 0 -2.203772 2.004653 0.784439 6 7 0 1.569200 -1.036960 0.238670 7 7 0 -1.994672 2.742580 -0.325375 8 7 0 -3.829669 3.466345 0.764792 9 7 0 8.696809 0.780453 -1.731117 10 6 0 -1.506665 -0.179513 -0.116728 11 6 0 -0.867571 -1.537878 0.290953 12 6 0 -1.387731 0.834064 1.046875 13 6 0 -2.976283 -0.397530 -0.489790 14 6 0 -0.783456 -2.491153 -0.903791 15 6 0 0.498716 -1.349548 0.899597 16 6 0 -3.934631 -0.764329 0.453210 17 6 0 -3.420340 -0.237627 -1.803043 18 6 0 2.669092 -0.932664 1.066652 19 6 0 -5.270068 -0.968424 0.153010 20 6 0 -4.752114 -0.433406 -2.158053 21 6 0 -3.306559 2.438633 1.412918 22 6 0 2.416189 -1.173741 2.389667 23 6 0 -5.651874 -0.795535 -1.168813 24 6 0 3.973877 -0.574159 0.479472 25 6 0 -2.993475 3.608029 -0.292634 26 6 0 5.158070 -0.666492 1.223102 27 6 0 4.034235 -0.131884 -0.848365 28 6 0 6.375322 -0.316947 0.660559 29 6 0 5.247045 0.218670 -1.422280 30 6 0 6.420950 0.127813 -0.666369 31 6 0 7.681609 0.489309 -1.256071 32 1 0 -1.519503 -1.969443 1.057615 33 1 0 -0.343397 1.144269 1.131702 34 1 0 -1.718783 0.407373 1.993540 35 1 0 -0.125080 -2.073278 -1.666079 36 1 0 -1.773497 -2.650988 -1.336796 37 1 0 -0.383550 -3.455409 -0.583184 38 1 0 -1.026500 1.241655 -1.341763 39 1 0 -2.695124 0.039209 -2.559149 40 1 0 -5.980300 -1.248876 0.920546 41 1 0 -5.093722 -0.310290 -3.178580 42 1 0 -3.674601 1.985602 2.323010 43 1 0 3.095483 -1.143385 3.228636 44 1 0 -3.115040 4.364798 -1.054220 45 1 0 5.135347 -1.025146 2.246334 46 1 0 3.117360 -0.064630 -1.421847 47 1 0 7.289544 -0.391597 1.238397 48 1 0 5.290700 0.563118 -2.449386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531308 4.239660 6.295503 0.000000 5 N 4.975479 3.364460 6.045418 2.987524 0.000000 6 N 2.561246 5.341365 8.682218 3.078009 4.876945 7 N 5.885817 4.488818 6.301683 2.864226 1.349054 8 N 7.044988 4.506061 5.880963 4.817558 2.186429 9 N 9.345257 12.848188 15.737001 9.505796 11.253860 10 C 3.802595 2.863802 5.661160 1.407418 2.463461 11 C 2.834461 3.114857 6.351336 2.387160 3.818179 12 C 3.569789 2.876077 6.369547 2.406332 1.450887 13 C 4.990080 2.363668 4.129337 2.416665 2.826820 14 C 3.953242 4.138987 6.363696 2.815956 5.007963 15 C 1.744570 4.162239 7.820736 2.981318 4.308987 16 C 5.225161 1.351436 3.585376 3.725963 3.282201 17 C 6.219567 3.611949 3.610832 2.754445 3.633582 18 C 2.535021 6.260917 9.942678 4.323672 5.696690 19 C 6.536526 2.337061 2.342681 4.862683 4.317413 20 C 7.373674 4.107477 2.352155 4.144160 4.593086 21 C 5.820160 3.387966 5.775788 4.225259 1.341440 22 C 1.715292 6.012008 10.129728 5.047119 5.832922 23 C 7.480431 3.588236 1.340387 4.991880 4.852386 24 C 3.981068 7.642220 11.096854 5.128689 6.701241 25 C 7.009117 4.999100 6.173640 4.079917 2.086751 26 C 4.698520 8.732676 12.401775 6.498281 7.843733 27 C 4.972869 8.058120 11.025046 4.852075 6.792906 28 C 6.073784 10.007766 13.503497 7.428430 8.888534 29 C 6.290297 9.423018 12.245523 6.034528 7.973332 30 C 6.755975 10.316413 13.431517 7.228064 8.945010 31 C 8.189675 11.715334 14.696620 8.467158 10.206895 32 H 2.789422 2.388260 6.068823 3.304396 4.041817 33 H 3.266490 3.868688 7.410788 2.536635 2.078905 34 H 3.217358 2.282689 6.429228 3.350206 2.061175 35 H 4.400402 4.969129 6.902039 2.509083 5.191870 36 H 4.818655 3.953034 5.429000 3.121162 5.134176 37 H 3.891852 4.676218 7.063296 3.836922 5.915731 38 H 5.159614 4.537284 6.320083 0.973348 2.547326 39 H 6.418898 4.489446 4.494681 2.348212 3.909472 40 H 6.953977 2.580215 2.608357 5.832386 4.986595 41 H 8.325987 5.190397 2.590270 4.773604 5.423678 42 H 5.677666 2.969997 5.834150 4.872700 2.128591 43 H 2.451443 6.818918 11.089976 6.079211 6.630712 44 H 7.964989 5.998200 6.591734 4.683125 3.127516 45 H 4.424198 8.706097 12.639432 6.988243 8.073382 46 H 4.904724 7.434087 10.098597 3.923612 6.120791 47 H 6.774715 10.869675 14.500017 8.468471 9.801589 48 H 7.116435 9.900587 12.364518 6.202298 8.288713 6 7 8 9 10 6 N 0.000000 7 N 5.225347 0.000000 8 N 7.050131 2.253778 0.000000 9 N 7.614846 10.960558 13.052059 0.000000 10 C 3.212860 2.969901 4.411996 10.374906 0.000000 11 C 2.488273 4.469065 5.834450 10.046929 1.555572 12 C 3.591290 2.427732 3.601602 10.460309 1.547726 13 C 4.647681 3.294067 4.151117 11.797865 1.531823 14 C 2.992471 5.403108 6.896040 10.062967 2.546798 15 C 1.296330 4.946014 6.476567 8.869402 2.534453 16 C 5.514753 4.082652 4.243430 12.911658 2.561612 17 C 5.450049 3.619069 4.525565 12.160056 2.551310 18 C 1.380650 6.098840 7.853426 6.862628 4.405062 19 C 6.840147 4.972788 4.702787 14.201484 3.854651 20 C 6.787309 4.587928 4.960039 13.510339 3.842448 21 C 6.101772 2.198884 1.322839 12.518600 3.526205 22 C 2.315790 6.493437 7.948670 7.761825 4.760177 23 C 7.360924 5.157981 5.022239 14.445921 4.320778 24 C 2.460619 6.875472 8.792180 5.387742 5.526983 25 C 6.532703 1.321999 1.355524 12.113099 4.072716 26 C 3.739832 8.073492 9.903022 4.831536 6.815496 27 C 2.842043 6.699536 8.797188 4.832309 5.589198 28 C 4.878035 8.966024 10.884210 3.509088 7.921414 29 C 4.226335 7.746986 9.885212 3.508825 6.890255 30 C 5.071023 8.819069 10.875165 2.595990 7.952587 31 C 6.474975 9.978670 12.060521 1.158044 9.282770 32 H 3.328705 4.933721 5.913578 10.941297 2.140817 33 H 3.035341 2.721100 4.204849 9.489649 2.159669 34 H 3.997061 3.302526 3.914457 11.067829 2.200605 35 H 2.751837 5.337167 7.093697 9.272203 2.809913 36 H 4.032469 5.492037 6.787214 11.025316 2.769107 37 H 3.215209 6.409153 7.848787 10.085296 3.494347 38 H 3.798356 2.055037 4.152659 9.742025 1.936746 39 H 5.212522 3.576114 4.907243 11.446013 2.725012 40 H 7.583192 5.776614 5.184860 15.052144 4.715176 41 H 7.523308 5.202394 5.604550 13.909120 4.717946 42 H 6.401391 3.226317 2.155154 13.074408 3.916630 43 H 3.358684 7.324029 8.676282 7.724970 5.770639 44 H 7.265855 2.101910 2.150980 12.362261 4.910857 45 H 4.092464 8.464433 10.136073 5.635984 7.100386 46 H 2.469726 5.934270 8.093849 5.651554 4.806053 47 H 5.842798 9.922959 11.779004 3.488855 8.902508 48 H 4.861632 7.895450 10.096574 3.487796 7.224747 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530759 3.902220 3.059926 0.000000 15 C 1.507533 2.889383 3.861652 2.489867 0.000000 16 C 3.167265 3.064963 1.393636 3.841000 4.494030 17 C 3.548535 3.660881 1.395489 3.583322 4.888725 18 C 3.670964 4.424876 5.880402 4.269850 2.216355 19 C 4.441316 4.372699 2.449604 4.854402 5.829366 20 C 4.723046 4.816338 2.436794 4.643032 6.144897 21 C 4.797927 2.527949 3.431209 6.002997 5.393878 22 C 3.914112 4.506016 6.162185 4.777046 2.434731 23 C 5.056832 5.074228 2.788955 5.162059 6.512681 24 C 4.940031 5.572421 7.019643 5.312297 3.585314 25 C 5.598250 3.473842 4.010445 6.515959 6.180160 26 C 6.159266 6.717903 8.317093 6.569231 4.720254 27 C 5.225185 5.824320 7.024706 5.364641 4.127707 28 C 7.354371 7.857421 9.422437 7.643459 5.971424 29 C 6.588562 7.106032 8.298937 6.631660 5.513352 30 C 7.537475 8.025553 9.413562 7.669343 6.301405 31 C 8.921393 9.363511 10.722142 8.981347 7.721545 32 H 1.095004 2.806622 2.643403 2.158949 2.117179 33 H 2.859289 1.092729 3.455209 4.189652 2.642376 34 H 2.721648 1.089879 2.897603 4.203668 3.033280 35 H 2.160536 4.172175 3.510149 1.090486 2.737809 36 H 2.170088 4.239846 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722441 38 H 3.227511 2.449940 2.685971 3.766265 3.750241 39 H 3.735002 3.917203 2.133551 3.577348 4.908379 40 H 5.159449 5.044431 3.426070 5.646118 6.479832 41 H 5.604015 5.735711 3.423558 5.339403 6.999067 42 H 4.942023 2.860828 3.752174 6.229952 5.528644 43 H 4.948879 5.363729 7.158864 5.825770 3.494299 44 H 6.457723 4.456935 4.797666 7.243133 7.037782 45 H 6.334148 6.888099 8.583637 6.863286 4.839141 46 H 4.580810 5.215178 6.173495 4.623068 3.727924 47 H 8.291570 8.765502 10.410277 8.612226 6.866426 48 H 7.060308 7.543122 8.550197 6.972289 6.151186 16 17 18 19 20 16 C 0.000000 17 C 2.373307 0.000000 18 C 6.634290 6.767526 0.000000 19 C 1.383895 2.789570 7.991637 0.000000 20 C 2.756171 1.392115 8.106927 2.428071 0.000000 21 C 3.402128 4.185417 6.869784 4.129258 4.805213 22 C 6.652097 7.247082 1.368374 8.007704 8.521409 23 C 2.362384 2.386055 8.617110 1.386681 1.385388 24 C 7.910838 7.745810 1.475050 9.258107 9.116977 25 C 4.534266 4.153627 7.384458 5.130828 4.786000 26 C 9.125761 9.106623 2.508054 10.487245 10.473695 27 C 8.099191 7.516201 2.484382 9.395350 8.888539 28 C 10.321738 10.101021 3.778911 11.674636 11.479459 29 C 9.422681 8.687735 3.763801 10.700485 10.047375 30 C 10.454063 9.913453 4.266663 11.770854 11.286162 31 C 11.808060 11.139160 5.704593 13.109402 12.500498 32 H 2.765945 3.846522 4.315010 3.985861 4.811414 33 H 4.123113 4.471012 3.659641 5.449165 5.722616 34 H 2.942020 4.210150 4.680627 4.229892 5.209964 35 H 4.551638 3.774535 4.071390 5.567825 4.933625 36 H 3.381435 2.958680 5.335335 4.156506 3.803195 37 H 4.574516 4.589582 4.290084 5.532190 5.540492 38 H 3.962717 2.851583 4.917878 5.012650 4.165617 39 H 3.355049 1.083638 6.547196 3.873173 2.148360 40 H 2.153590 3.872204 8.656403 1.082680 3.413386 41 H 3.839210 2.167392 8.869646 3.400548 1.083203 42 H 3.335549 4.693795 7.094868 3.997585 5.205051 43 H 7.567640 8.282158 2.213682 8.914736 9.544908 44 H 5.408513 4.672928 8.125107 5.877483 5.188566 45 H 9.249206 9.498285 2.735437 10.614041 10.840234 46 H 7.330484 6.551088 2.673398 8.581722 7.912434 47 H 11.257777 11.134437 4.655194 12.619613 12.511561 48 H 9.761860 8.771611 4.633867 10.983984 10.096339 21 22 23 24 25 21 C 0.000000 22 C 6.837625 0.000000 23 C 4.756646 8.826067 0.000000 24 C 7.934292 2.536679 9.768364 0.000000 25 C 2.091510 7.702242 5.217868 8.162772 0.000000 26 C 9.018190 3.022596 11.072163 1.401365 9.328272 27 C 8.099889 3.766748 9.714105 1.400857 7.980256 28 C 10.094458 4.404390 12.174938 2.421960 10.202371 29 C 9.280664 4.948080 10.948940 2.422023 8.981650 30 C 10.212137 5.203029 12.118503 2.791753 10.044052 31 C 11.474458 6.616781 13.395530 4.229699 11.162977 32 H 4.769794 4.230504 4.838547 5.697218 5.924859 33 H 3.245733 3.817193 6.102061 4.692255 3.888671 34 H 2.642758 4.444641 5.188128 5.971783 4.134686 35 H 6.321342 4.869937 5.694326 4.863352 6.510860 36 H 5.984600 5.798470 4.302642 6.375293 6.461727 37 H 6.875182 4.677862 5.930694 5.330855 7.535800 38 H 3.770900 5.622260 5.057089 5.622975 3.251060 39 H 4.680641 7.217170 3.372270 7.354251 4.238228 40 H 4.581380 8.524376 2.163055 9.986763 5.829447 41 H 5.642019 9.388806 2.141532 9.781223 5.300278 42 H 1.081185 6.861750 4.882331 8.273466 3.152427 43 H 7.557368 1.079922 9.796674 2.941683 8.488267 44 H 3.135850 8.551623 5.751321 8.774865 1.080504 45 H 9.162866 2.726985 11.317248 2.161991 9.694866 46 H 7.454458 4.031056 8.803279 2.146685 7.218439 47 H 10.968959 5.068211 13.169591 3.406309 11.139190 48 H 9.609777 5.890325 11.100709 3.406704 9.085738 26 27 28 29 30 26 C 0.000000 27 C 2.416565 0.000000 28 C 1.385764 2.791378 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407691 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455586 2.455193 1.437946 32 H 6.805515 6.152510 8.075683 7.531526 8.391746 33 H 5.792525 4.971206 6.891903 6.215513 7.072668 34 H 7.002704 6.439289 8.235049 7.760554 8.567878 35 H 6.183695 4.662357 7.124126 5.845698 6.978161 36 H 7.651008 6.349347 8.708642 7.584870 8.678720 37 H 6.461446 5.534705 7.555078 6.775436 7.690749 38 H 6.961929 5.266981 7.824673 6.356913 7.560510 39 H 8.745061 6.945525 9.631529 8.025130 9.310922 40 H 11.157687 10.230719 12.393445 11.562690 12.577940 41 H 11.162478 9.422384 12.094544 10.502183 11.793677 42 H 9.287598 8.600437 10.443488 9.835905 10.691489 43 H 2.916137 4.304222 4.246807 5.302399 5.276907 44 H 9.947080 8.448352 10.720362 9.340787 10.442105 45 H 1.084506 3.404045 2.133956 3.875343 3.386138 46 H 3.394479 1.083543 3.874842 2.148445 3.394332 47 H 2.149182 3.875444 1.084099 3.409316 2.156937 48 H 3.875139 2.150582 3.409205 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800973 0.000000 33 H 8.398283 3.329251 0.000000 34 H 9.946561 2.562210 1.782545 0.000000 35 H 8.226747 3.061651 4.269409 4.699610 0.000000 36 H 9.963284 2.502443 4.747910 4.521914 1.777486 37 H 9.003353 2.488113 4.909123 4.831505 1.774754 38 H 8.740968 4.038715 2.567906 3.507068 3.450583 39 H 10.467912 4.300901 4.513775 4.670735 3.444605 40 H 13.942981 4.520699 6.127512 4.696275 6.453981 41 H 12.943898 5.785601 6.577223 6.217401 5.484814 42 H 12.000510 4.678467 3.636479 2.534676 6.707193 43 H 6.618976 5.166604 4.632104 5.206484 5.932534 44 H 11.472915 6.864997 4.778291 5.186480 7.124819 45 H 4.587359 6.825817 5.997116 7.006791 6.639100 46 H 4.600728 5.592543 4.467538 5.939355 3.822007 47 H 2.674338 8.951066 7.786659 9.075162 8.138838 48 H 2.673181 8.067948 6.701118 8.300404 6.074112 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963673 4.801170 0.000000 39 H 3.095271 4.632512 2.390023 0.000000 40 H 4.975812 6.201097 5.988399 4.955787 0.000000 41 H 4.460373 6.230053 4.724905 2.501823 4.297650 42 H 6.205348 6.991536 4.582189 5.346335 4.212481 43 H 6.842734 5.655007 6.600583 8.272128 9.365268 44 H 7.148485 8.296899 3.768116 4.599115 6.604752 45 H 7.950743 6.661124 7.482057 9.248881 11.196668 46 H 5.533260 4.945413 4.345615 5.923614 9.468720 47 H 9.688921 8.460584 8.858968 10.691143 13.301305 48 H 7.840359 7.199193 6.449361 8.003744 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.128010 0.000000 43 H 10.431181 7.512973 0.000000 44 H 5.503138 4.168856 9.340959 0.000000 45 H 11.600628 9.310514 2.267145 10.392980 0.000000 46 H 8.400495 8.022353 4.774012 7.654919 4.295395 47 H 13.147683 11.271200 4.702806 11.667680 2.461277 48 H 10.446568 10.255528 6.322268 9.330366 4.959486 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484615 4.301930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6718329964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000005 0.000001 Rot= 1.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3408. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001525 -0.000003002 -0.000000979 2 9 0.000000671 -0.000002423 -0.000000049 3 9 -0.000000136 0.000001358 0.000000576 4 8 -0.000000453 0.000001651 0.000001178 5 7 0.000000681 -0.000000678 0.000003461 6 7 -0.000000512 -0.000000205 -0.000002029 7 7 -0.000000892 0.000000796 0.000004189 8 7 -0.000000375 -0.000001545 0.000006157 9 7 -0.000000165 0.000002764 -0.000001194 10 6 -0.000000889 0.000000295 -0.000000475 11 6 0.000000502 -0.000001129 -0.000001624 12 6 -0.000000047 -0.000002061 0.000001349 13 6 0.000000616 0.000000281 0.000001684 14 6 -0.000000063 0.000001649 -0.000002330 15 6 0.000000007 -0.000001069 -0.000002637 16 6 0.000000388 -0.000000655 -0.000000956 17 6 -0.000000546 0.000001910 0.000000585 18 6 0.000001719 -0.000000914 -0.000000857 19 6 0.000000049 -0.000000663 0.000000419 20 6 0.000000057 0.000002483 0.000000647 21 6 -0.000001142 -0.000001788 0.000003715 22 6 -0.000000061 -0.000002899 -0.000002707 23 6 -0.000000763 0.000000688 0.000000902 24 6 -0.000000280 -0.000000249 -0.000001707 25 6 0.000001012 -0.000000445 0.000004024 26 6 -0.000000428 -0.000001323 -0.000001805 27 6 -0.000000022 0.000000974 -0.000000251 28 6 0.000001095 0.000000032 -0.000002495 29 6 -0.000000456 0.000002354 -0.000001569 30 6 -0.000000463 0.000000948 -0.000000641 31 6 -0.000000463 0.000002157 -0.000001118 32 1 0.000000302 -0.000001381 -0.000002044 33 1 0.000000234 -0.000001437 0.000001345 34 1 0.000000630 -0.000002439 0.000001184 35 1 -0.000000315 0.000001886 -0.000002485 36 1 -0.000000176 0.000001414 -0.000002727 37 1 0.000000192 0.000000553 -0.000003984 38 1 -0.000000306 0.000001456 0.000001765 39 1 -0.000000889 0.000002840 0.000000582 40 1 0.000000240 -0.000001570 -0.000000115 41 1 -0.000000749 0.000003457 0.000001005 42 1 0.000000787 -0.000003284 0.000003569 43 1 0.000000655 -0.000003887 -0.000001934 44 1 -0.000000645 0.000001080 0.000006266 45 1 0.000000691 -0.000002241 -0.000002560 46 1 -0.000000506 0.000001939 -0.000000773 47 1 0.000000225 -0.000000948 -0.000002262 48 1 -0.000000538 0.000003267 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001128 RMS 0.000000211 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 16 17 19 DE= -1.21D-10 DEPred=-1.35D-10 R= 8.98D-01 Trust test= 8.98D-01 RLast= 2.65D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00272 0.00450 0.00512 0.00559 Eigenvalues --- 0.00756 0.00937 0.01281 0.01379 0.01483 Eigenvalues --- 0.01541 0.01796 0.01820 0.02060 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02180 0.02185 Eigenvalues --- 0.02188 0.02197 0.02206 0.02210 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02281 0.02299 Eigenvalues --- 0.02446 0.02494 0.02510 0.02800 0.04027 Eigenvalues --- 0.04873 0.05074 0.05210 0.05619 0.05646 Eigenvalues --- 0.05715 0.05808 0.06591 0.06728 0.07034 Eigenvalues --- 0.07731 0.08425 0.08510 0.09273 0.12402 Eigenvalues --- 0.14850 0.15740 0.15938 0.15969 0.15995 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16020 0.16091 0.16103 0.16467 0.17190 Eigenvalues --- 0.17454 0.19365 0.20324 0.21992 0.22243 Eigenvalues --- 0.22680 0.23095 0.23536 0.23915 0.24054 Eigenvalues --- 0.24248 0.24421 0.24905 0.24979 0.25010 Eigenvalues --- 0.25251 0.25515 0.25977 0.26277 0.27536 Eigenvalues --- 0.28602 0.28947 0.29444 0.30612 0.31620 Eigenvalues --- 0.32732 0.33173 0.33850 0.34094 0.34521 Eigenvalues --- 0.34572 0.34599 0.34668 0.34894 0.35283 Eigenvalues --- 0.35477 0.35483 0.35529 0.35586 0.35631 Eigenvalues --- 0.35688 0.35841 0.35902 0.36120 0.36351 Eigenvalues --- 0.37170 0.39958 0.40292 0.41909 0.42623 Eigenvalues --- 0.43147 0.43860 0.44769 0.45874 0.46638 Eigenvalues --- 0.46735 0.47224 0.47366 0.47553 0.47640 Eigenvalues --- 0.48005 0.49420 0.49851 0.51978 0.52938 Eigenvalues --- 0.53109 0.53555 0.55204 0.56778 0.62215 Eigenvalues --- 0.64492 0.65201 1.29972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.24447998D-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: 0.51208 0.48792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53495 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49822 -0.00000 0.00000 -0.00000 -0.00000 2.49822 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89473 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 0.00000 2.61800 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A22 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00001 -0.00000 1.89411 A25 1.95335 0.00000 -0.00000 0.00001 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 0.00000 1.89556 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.033557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757808 -1.550715 2.613048 2 9 0 -3.555457 -0.924271 1.740458 3 9 0 -6.938807 -0.986716 -1.491118 4 8 0 -0.783508 0.306791 -1.221886 5 7 0 -2.203773 2.004648 0.784461 6 7 0 1.569200 -1.036962 0.238667 7 7 0 -1.994673 2.742586 -0.325347 8 7 0 -3.829683 3.466326 0.764814 9 7 0 8.696809 0.780439 -1.731127 10 6 0 -1.506664 -0.179508 -0.116725 11 6 0 -0.867570 -1.537878 0.290946 12 6 0 -1.387729 0.834059 1.046887 13 6 0 -2.976280 -0.397521 -0.489791 14 6 0 -0.783454 -2.491143 -0.903805 15 6 0 0.498716 -1.349552 0.899592 16 6 0 -3.934631 -0.764326 0.453204 17 6 0 -3.420334 -0.237610 -1.803044 18 6 0 2.669091 -0.932667 1.066650 19 6 0 -5.270066 -0.968420 0.153001 20 6 0 -4.752108 -0.433387 -2.158058 21 6 0 -3.306568 2.438613 1.412935 22 6 0 2.416186 -1.173746 2.389664 23 6 0 -5.651871 -0.795522 -1.168823 24 6 0 3.973877 -0.574161 0.479470 25 6 0 -2.993484 3.608025 -0.292606 26 6 0 5.158061 -0.666423 1.223122 27 6 0 4.034243 -0.131958 -0.848390 28 6 0 6.375314 -0.316881 0.660576 29 6 0 5.247053 0.218592 -1.422309 30 6 0 6.420950 0.127805 -0.666376 31 6 0 7.681609 0.489298 -1.256080 32 1 0 -1.519504 -1.969447 1.057604 33 1 0 -0.343395 1.144265 1.131712 34 1 0 -1.718776 0.407361 1.993551 35 1 0 -0.125078 -2.073263 -1.666089 36 1 0 -1.773495 -2.650975 -1.336812 37 1 0 -0.383549 -3.455401 -0.583205 38 1 0 -1.026498 1.241669 -1.341748 39 1 0 -2.695118 0.039230 -2.559148 40 1 0 -5.980302 -1.248876 0.920533 41 1 0 -5.093714 -0.310265 -3.178584 42 1 0 -3.674611 1.985572 2.323022 43 1 0 3.095478 -1.143395 3.228635 44 1 0 -3.115049 4.364798 -1.054187 45 1 0 5.135334 -1.025016 2.246375 46 1 0 3.117375 -0.064759 -1.421889 47 1 0 7.289529 -0.391475 1.238432 48 1 0 5.290715 0.562982 -2.449434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531303 4.239658 6.295503 0.000000 5 N 4.975469 3.364454 6.045418 2.987524 0.000000 6 N 2.561246 5.341366 8.682216 3.078007 4.876947 7 N 5.885808 4.488812 6.301681 2.864227 1.349054 8 N 7.044980 4.506043 5.880941 4.817553 2.186429 9 N 9.345259 12.848189 15.736993 9.505792 11.253868 10 C 3.802591 2.863801 5.661159 1.407417 2.463460 11 C 2.834463 3.114857 6.351334 2.387160 3.818178 12 C 3.569781 2.876075 6.369549 2.406330 1.450887 13 C 4.990078 2.363667 4.129337 2.416665 2.826819 14 C 3.953246 4.138988 6.363695 2.815957 5.007963 15 C 1.744570 4.162240 7.820735 2.981316 4.308986 16 C 5.225162 1.351436 3.585376 3.725962 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633584 18 C 2.535021 6.260918 9.942676 4.323667 5.696688 19 C 6.536526 2.337061 2.342681 4.862683 4.317411 20 C 7.373672 4.107477 2.352155 4.144161 4.593087 21 C 5.820151 3.387950 5.775774 4.225255 1.341441 22 C 1.715291 6.012007 10.129726 5.047111 5.832914 23 C 7.480431 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642221 11.096851 5.128684 6.701241 25 C 7.009109 4.999087 6.173626 4.079914 2.086752 26 C 4.698520 8.732670 12.401771 6.498266 7.843701 27 C 4.972871 8.058129 11.025042 4.852085 6.792947 28 C 6.073785 10.007761 13.503492 7.428416 8.888508 29 C 6.290299 9.423026 12.245517 6.034535 7.973370 30 C 6.755977 10.316415 13.431510 7.228059 8.945016 31 C 8.189677 11.715335 14.696613 8.467153 10.206902 32 H 2.789425 2.388261 6.068821 3.304395 4.041815 33 H 3.266485 3.868689 7.410788 2.536629 2.078905 34 H 3.217345 2.282695 6.429237 3.350206 2.061176 35 H 4.400404 4.969130 6.902037 2.509085 5.191871 36 H 4.818658 3.953036 5.428998 3.121164 5.134177 37 H 3.891858 4.676220 7.063294 3.836922 5.915730 38 H 5.159609 4.537282 6.320080 0.973348 2.547328 39 H 6.418896 4.489447 4.494681 2.348214 3.909477 40 H 6.953980 2.580216 2.608356 5.832386 4.986593 41 H 8.325985 5.190397 2.590271 4.773604 5.423681 42 H 5.677656 2.969977 5.834136 4.872695 2.128591 43 H 2.451440 6.818917 11.089973 6.079204 6.630703 44 H 7.964981 5.998187 6.591718 4.683121 3.127517 45 H 4.424199 8.706087 12.639430 6.988221 8.073323 46 H 4.904725 7.434103 10.098594 3.923638 6.120869 47 H 6.774716 10.869666 14.500011 8.468452 9.801545 48 H 7.116437 9.900600 12.364512 6.202313 8.288777 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050133 2.253778 0.000000 9 N 7.614844 10.960566 13.052077 0.000000 10 C 3.212860 2.969900 4.411988 10.374905 0.000000 11 C 2.488272 4.469065 5.834443 10.046926 1.555572 12 C 3.591291 2.427731 3.601602 10.460313 1.547726 13 C 4.647680 3.294065 4.151102 11.797861 1.531822 14 C 2.992468 5.403109 6.896031 10.062957 2.546799 15 C 1.296330 4.946014 6.476565 8.869401 2.534453 16 C 5.514754 4.082647 4.243411 12.911656 2.561611 17 C 5.450046 3.619070 4.525551 12.160048 2.551310 18 C 1.380650 6.098838 7.853427 6.862628 4.405060 19 C 6.840146 4.972784 4.702764 14.201481 3.854651 20 C 6.787306 4.587928 4.960021 13.510330 3.842447 21 C 6.101774 2.198884 1.322839 12.518615 3.526198 22 C 2.315790 6.493429 7.948666 7.761828 4.760173 23 C 7.360923 5.157980 5.022218 14.445915 4.320778 24 C 2.460618 6.875473 8.792185 5.387742 5.526982 25 C 6.532705 1.321999 1.355524 12.113114 4.072711 26 C 3.739837 8.073457 9.902990 4.831536 6.815485 27 C 2.842035 6.699582 8.797239 4.832309 5.589208 28 C 4.878038 8.965995 10.884185 3.509088 7.921404 29 C 4.226329 7.747029 9.885263 3.508826 6.890263 30 C 5.071022 8.819075 10.875178 2.595990 7.952586 31 C 6.474973 9.978677 12.060537 1.158044 9.282768 32 H 3.328705 4.933720 5.913568 10.941295 2.140816 33 H 3.035342 2.721096 4.204853 9.489653 2.159667 34 H 3.997058 3.302526 3.914459 11.067829 2.200607 35 H 2.751834 5.337169 7.093690 9.272191 2.809914 36 H 4.032466 5.492038 6.787202 11.025305 2.769108 37 H 3.215205 6.409153 7.848777 10.085284 3.494347 38 H 3.798357 2.055039 4.152656 9.742025 1.936746 39 H 5.212520 3.576119 4.907235 11.446004 2.725014 40 H 7.583193 5.776610 5.184837 15.052143 4.715176 41 H 7.523305 5.202395 5.604534 13.909108 4.717945 42 H 6.401391 3.226317 2.155155 13.074422 3.916623 43 H 3.358685 7.324020 8.676279 7.724978 5.770635 44 H 7.265857 2.101910 2.150981 12.362276 4.910851 45 H 4.092474 8.464370 10.136010 5.635983 7.100370 46 H 2.469711 5.934359 8.093939 5.651555 4.806075 47 H 5.842803 9.922910 11.778957 3.488854 8.902494 48 H 4.861623 7.895523 10.096656 3.487797 7.224762 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521234 2.530151 0.000000 14 C 1.530758 3.902220 3.059926 0.000000 15 C 1.507533 2.889382 3.861651 2.489866 0.000000 16 C 3.167265 3.064964 1.393636 3.841000 4.494031 17 C 3.548534 3.660883 1.395489 3.583319 4.888723 18 C 3.670964 4.424873 5.880400 4.269850 2.216356 19 C 4.441315 4.372700 2.449604 4.854402 5.829366 20 C 4.723045 4.816340 2.436794 4.643029 6.144895 21 C 4.797921 2.527949 3.431197 6.002990 5.393877 22 C 3.914111 4.506008 6.162182 4.777047 2.434731 23 C 5.056832 5.074230 2.788956 5.162058 6.512680 24 C 4.940031 5.572420 7.019641 5.312294 3.585314 25 C 5.598246 3.473842 4.010434 6.515953 6.180159 26 C 6.159271 6.717878 8.317084 6.569249 4.720258 27 C 5.225177 5.824349 7.024710 5.364609 4.127703 28 C 7.354375 7.857400 9.422429 7.643472 5.971427 29 C 6.588554 7.106058 8.298939 6.631631 5.513348 30 C 7.537472 8.025555 9.413558 7.669335 6.301404 31 C 8.921390 9.363514 10.722138 8.981337 7.721544 32 H 1.095004 2.806622 2.643403 2.158949 2.117179 33 H 2.859290 1.092729 3.455207 4.189651 2.642377 34 H 2.721649 1.089879 2.897609 4.203669 3.033276 35 H 2.160536 4.172175 3.510149 1.090486 2.737809 36 H 2.170088 4.239847 2.691132 1.092347 3.443567 37 H 2.162247 4.697344 4.010188 1.092017 2.722440 38 H 3.227511 2.449941 2.685969 3.766265 3.750242 39 H 3.735001 3.917206 2.133552 3.577346 4.908378 40 H 5.159450 5.044433 3.426071 5.646119 6.479833 41 H 5.604013 5.735713 3.423558 5.339400 6.999065 42 H 4.942015 2.860827 3.752162 6.229943 5.528641 43 H 4.948878 5.363721 7.158860 5.825771 3.494298 44 H 6.457719 4.456935 4.797654 7.243127 7.037781 45 H 6.334160 6.888053 8.583626 6.863324 4.839150 46 H 4.580794 5.215236 6.173505 4.623010 3.727914 47 H 8.291577 8.765468 10.410266 8.612250 6.866431 48 H 7.060295 7.543166 8.550203 6.972244 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373307 0.000000 18 C 6.634290 6.767522 0.000000 19 C 1.383895 2.789570 7.991637 0.000000 20 C 2.756170 1.392115 8.106924 2.428071 0.000000 21 C 3.402112 4.185407 6.869785 4.129241 4.805201 22 C 6.652096 7.247077 1.368374 8.007703 8.521405 23 C 2.362384 2.386055 8.617108 1.386681 1.385388 24 C 7.910837 7.745805 1.475050 9.258105 9.116972 25 C 4.534252 4.153617 7.384457 5.130813 4.785988 26 C 9.125755 9.106615 2.508055 10.487240 10.473688 27 C 8.099197 7.516199 2.484381 9.395351 8.888535 28 C 10.321733 10.101012 3.778912 11.674631 11.479451 29 C 9.422685 8.687732 3.763801 10.700486 10.047369 30 C 10.454061 9.913446 4.266664 11.770851 11.286154 31 C 11.808058 11.139152 5.704593 13.109399 12.500489 32 H 2.765945 3.846521 4.315012 3.985860 4.811412 33 H 4.123113 4.471009 3.659639 5.449165 5.722614 34 H 2.942028 4.210157 4.680620 4.229901 5.209972 35 H 4.551638 3.774532 4.071388 5.567825 4.933623 36 H 3.381436 2.958679 5.335334 4.156506 3.803193 37 H 4.574517 4.589580 4.290084 5.532190 5.540491 38 H 3.962714 2.851581 4.917875 5.012648 4.165615 39 H 3.355049 1.083638 6.547193 3.873173 2.148360 40 H 2.153591 3.872204 8.656404 1.082680 3.413385 41 H 3.839210 2.167392 8.869642 3.400548 1.083203 42 H 3.335532 4.693786 7.094868 3.997567 5.205040 43 H 7.567638 8.282153 2.213683 8.914734 9.544903 44 H 5.408499 4.672917 8.125107 5.877467 5.188553 45 H 9.249199 9.498277 2.735440 10.614037 10.840229 46 H 7.330494 6.551091 2.673396 8.581728 7.912433 47 H 11.257769 11.134425 4.655195 12.619607 12.511552 48 H 9.761867 8.771610 4.633866 10.983986 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837621 0.000000 23 C 4.756632 8.826065 0.000000 24 C 7.934296 2.536680 9.768362 0.000000 25 C 2.091510 7.702236 5.217854 8.162775 0.000000 26 C 9.018161 3.022594 11.072159 1.401365 9.328238 27 C 8.099934 3.766752 9.714103 1.400857 7.980308 28 C 10.094436 4.404390 12.174932 2.421960 10.202344 29 C 9.280708 4.948085 10.948937 2.422023 8.981700 30 C 10.212148 5.203032 12.118497 2.791753 10.044062 31 C 11.474472 6.616784 13.395524 4.229699 11.162990 32 H 4.769785 4.230506 4.838546 5.697218 5.924853 33 H 3.245738 3.817186 6.102061 4.692254 3.888671 34 H 2.642760 4.444629 5.188137 5.971778 4.134687 35 H 6.321336 4.869937 5.694325 4.863349 6.510855 36 H 5.984591 5.798471 4.302641 6.375290 6.461720 37 H 6.875174 4.677864 5.930693 5.330852 7.535794 38 H 3.770898 5.622254 5.057087 5.622973 3.251057 39 H 4.680636 7.217166 3.372270 7.354246 4.238223 40 H 4.581363 8.524377 2.163054 9.986764 5.829432 41 H 5.642009 9.388801 2.141531 9.781217 5.300267 42 H 1.081185 6.861745 4.882318 8.273469 3.152427 43 H 7.557364 1.079922 9.796671 2.941686 8.488262 44 H 3.135851 8.551617 5.751306 8.774867 1.080504 45 H 9.162808 2.726979 11.317244 2.161991 9.694801 46 H 7.454538 4.031061 8.803279 2.146684 7.218532 47 H 10.968917 5.068210 13.169585 3.406310 11.139140 48 H 9.609847 5.890332 11.100706 3.406704 9.085820 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805523 6.152502 8.075689 7.531519 8.391745 33 H 5.792493 4.971244 6.891877 6.215545 7.072671 34 H 7.002676 6.439311 8.235026 7.760574 8.567876 35 H 6.183712 4.662322 7.124138 5.845666 6.978152 36 H 7.651025 6.349317 8.708654 7.584841 8.678711 37 H 6.461475 5.534662 7.555099 6.775396 7.690740 38 H 6.961907 5.267006 7.824653 6.356934 7.560509 39 H 8.745052 6.945524 9.631520 8.025126 9.310914 40 H 11.157685 10.230723 12.393443 11.562692 12.577940 41 H 11.162471 9.422377 12.094536 10.502173 11.793666 42 H 9.287570 8.600478 10.443467 9.835945 10.691499 43 H 2.916133 4.304232 4.246807 5.302411 5.276914 44 H 9.947044 8.448405 10.720332 9.340840 10.442116 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394479 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156937 48 H 3.875139 2.150582 3.409205 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398287 3.329253 0.000000 34 H 9.946560 2.562211 1.782545 0.000000 35 H 8.226736 3.061651 4.269407 4.699610 0.000000 36 H 9.963274 2.502443 4.747909 4.521917 1.777486 37 H 9.003342 2.488113 4.909122 4.831504 1.774754 38 H 8.740968 4.038714 2.567902 3.507070 3.450584 39 H 10.467903 4.300900 4.513773 4.670742 3.444602 40 H 13.942980 4.520700 6.127514 4.696284 6.453981 41 H 12.943886 5.785599 6.577221 6.217409 5.484811 42 H 12.000522 4.678456 3.636484 2.534678 6.707186 43 H 6.618983 5.166604 4.632098 5.206470 5.932534 44 H 11.472928 6.864990 4.778290 5.186482 7.124815 45 H 4.587358 6.825833 5.997060 7.006743 6.639136 46 H 4.600729 5.592528 4.467610 5.939401 3.821939 47 H 2.674336 8.951076 7.786618 9.075126 8.138860 48 H 2.673181 8.067936 6.701171 8.300440 6.074062 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963673 4.801170 0.000000 39 H 3.095270 4.632509 2.390024 0.000000 40 H 4.975812 6.201098 5.988397 4.955787 0.000000 41 H 4.460370 6.230050 4.724903 2.501821 4.297649 42 H 6.205337 6.991526 4.582187 5.346330 4.212463 43 H 6.842734 5.655009 6.600577 8.272124 9.365268 44 H 7.148477 8.296893 3.768113 4.599108 6.604736 45 H 7.950779 6.661183 7.482022 9.248872 11.196666 46 H 5.533206 4.945332 4.345671 5.923617 9.468727 47 H 9.688944 8.460622 8.858939 10.691132 13.301301 48 H 7.840313 7.199131 6.449400 8.003742 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.128001 0.000000 43 H 10.431176 7.512968 0.000000 44 H 5.503126 4.168857 9.340953 0.000000 45 H 11.600623 9.310459 2.267125 10.392912 0.000000 46 H 8.400490 8.022424 4.774024 7.655017 4.295394 47 H 13.147674 11.271161 4.702803 11.667626 2.461276 48 H 10.446558 10.255592 6.322282 9.330455 4.959486 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484616 4.301930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894069 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6726190441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000001 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1288. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001205 -0.000003136 -0.000001272 2 9 0.000000637 -0.000002398 -0.000000011 3 9 -0.000000360 0.000001324 0.000000504 4 8 -0.000000464 0.000001549 0.000000834 5 7 0.000000131 -0.000000657 0.000003391 6 7 -0.000000652 -0.000000566 -0.000001536 7 7 -0.000000653 0.000000678 0.000003875 8 7 -0.000000411 -0.000001731 0.000005953 9 7 -0.000000461 0.000002682 -0.000001046 10 6 -0.000000494 0.000000155 -0.000000153 11 6 0.000000538 -0.000000890 -0.000001505 12 6 0.000000206 -0.000001903 0.000001206 13 6 0.000000293 0.000000236 0.000001329 14 6 -0.000000101 0.000001462 -0.000002385 15 6 0.000000276 -0.000000687 -0.000002776 16 6 0.000000654 -0.000000724 -0.000000586 17 6 -0.000000575 0.000001956 0.000000535 18 6 0.000001475 -0.000000761 -0.000000891 19 6 -0.000000399 -0.000000619 -0.000000068 20 6 -0.000000113 0.000002376 0.000000584 21 6 -0.000000645 -0.000001501 0.000003721 22 6 0.000000175 -0.000002822 -0.000002550 23 6 -0.000000281 0.000000777 0.000001191 24 6 -0.000000100 -0.000000436 -0.000001643 25 6 0.000000959 -0.000000445 0.000004608 26 6 -0.000000223 -0.000001158 -0.000002015 27 6 -0.000000010 0.000001136 -0.000000575 28 6 0.000000682 -0.000000095 -0.000002476 29 6 -0.000000435 0.000002250 -0.000001258 30 6 -0.000000426 0.000000980 -0.000000688 31 6 -0.000000135 0.000002286 -0.000001358 32 1 0.000000296 -0.000001507 -0.000001938 33 1 0.000000207 -0.000001408 0.000001485 34 1 0.000000466 -0.000002483 0.000001142 35 1 -0.000000317 0.000001912 -0.000002461 36 1 -0.000000218 0.000001398 -0.000002766 37 1 0.000000176 0.000000560 -0.000004063 38 1 -0.000000323 0.000001532 0.000001828 39 1 -0.000000784 0.000002877 0.000000670 40 1 0.000000371 -0.000001577 0.000000011 41 1 -0.000000732 0.000003467 0.000001030 42 1 0.000000586 -0.000003263 0.000003553 43 1 0.000000789 -0.000003852 -0.000001977 44 1 -0.000000708 0.000001053 0.000006303 45 1 0.000000670 -0.000002362 -0.000002412 46 1 -0.000000446 0.000001991 -0.000000770 47 1 0.000000254 -0.000001004 -0.000002203 48 1 -0.000000582 0.000003349 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000001742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000828 RMS 0.000000163 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 16 17 18 20 DE= -4.05D-11 DEPred=-6.03D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 1.36D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00269 0.00433 0.00458 0.00531 Eigenvalues --- 0.00754 0.00937 0.01279 0.01388 0.01479 Eigenvalues --- 0.01543 0.01797 0.01858 0.02062 0.02085 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02185 Eigenvalues --- 0.02188 0.02197 0.02203 0.02210 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02282 0.02303 Eigenvalues --- 0.02446 0.02497 0.02512 0.02799 0.04056 Eigenvalues --- 0.04879 0.05085 0.05244 0.05632 0.05650 Eigenvalues --- 0.05716 0.05813 0.06714 0.06817 0.07126 Eigenvalues --- 0.07720 0.08468 0.08523 0.09279 0.12405 Eigenvalues --- 0.14870 0.15479 0.15861 0.15940 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16021 0.16068 0.16186 0.16259 0.17128 Eigenvalues --- 0.17467 0.19331 0.20342 0.21750 0.22030 Eigenvalues --- 0.22607 0.22745 0.23475 0.23959 0.24097 Eigenvalues --- 0.24205 0.24407 0.24886 0.24988 0.25051 Eigenvalues --- 0.25247 0.25519 0.25976 0.26675 0.27631 Eigenvalues --- 0.28506 0.28746 0.29435 0.30646 0.31518 Eigenvalues --- 0.32581 0.33429 0.33768 0.34093 0.34524 Eigenvalues --- 0.34568 0.34574 0.34703 0.34898 0.35230 Eigenvalues --- 0.35476 0.35486 0.35562 0.35575 0.35636 Eigenvalues --- 0.35657 0.35735 0.35924 0.36101 0.36331 Eigenvalues --- 0.37118 0.40059 0.40415 0.41911 0.42646 Eigenvalues --- 0.43164 0.43668 0.44618 0.45830 0.46466 Eigenvalues --- 0.46717 0.47137 0.47409 0.47597 0.47669 Eigenvalues --- 0.48092 0.49159 0.49530 0.51842 0.52448 Eigenvalues --- 0.53107 0.53382 0.54814 0.56850 0.62032 Eigenvalues --- 0.65098 0.66402 1.30281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.91717342D-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=F Rises=F RFO-DIIS coefs: 0.86097 0.13903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49822 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.056883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550712 2.613051 2 9 0 -3.555455 -0.924264 1.740461 3 9 0 -6.938805 -0.986715 -1.491115 4 8 0 -0.783506 0.306796 -1.221883 5 7 0 -2.203774 2.004652 0.784462 6 7 0 1.569201 -1.036960 0.238669 7 7 0 -1.994669 2.742591 -0.325343 8 7 0 -3.829705 3.466306 0.764792 9 7 0 8.696810 0.780433 -1.731130 10 6 0 -1.506663 -0.179504 -0.116722 11 6 0 -0.867569 -1.537874 0.290949 12 6 0 -1.387728 0.834064 1.046888 13 6 0 -2.976278 -0.397518 -0.489788 14 6 0 -0.783455 -2.491141 -0.903800 15 6 0 0.498717 -1.349548 0.899595 16 6 0 -3.934628 -0.764322 0.453206 17 6 0 -3.420332 -0.237609 -1.803042 18 6 0 2.669094 -0.932666 1.066652 19 6 0 -5.270064 -0.968417 0.153004 20 6 0 -4.752106 -0.433386 -2.158055 21 6 0 -3.306585 2.438600 1.412920 22 6 0 2.416189 -1.173748 2.389665 23 6 0 -5.651869 -0.795521 -1.168820 24 6 0 3.973879 -0.574162 0.479472 25 6 0 -2.993491 3.608017 -0.292616 26 6 0 5.158066 -0.666440 1.223117 27 6 0 4.034242 -0.131944 -0.848383 28 6 0 6.375319 -0.316898 0.660569 29 6 0 5.247051 0.218606 -1.422304 30 6 0 6.420951 0.127803 -0.666377 31 6 0 7.681610 0.489295 -1.256082 32 1 0 -1.519503 -1.969442 1.057607 33 1 0 -0.343394 1.144273 1.131708 34 1 0 -1.718770 0.407368 1.993555 35 1 0 -0.125081 -2.073260 -1.666088 36 1 0 -1.773496 -2.650976 -1.336804 37 1 0 -0.383546 -3.455397 -0.583200 38 1 0 -1.026493 1.241673 -1.341745 39 1 0 -2.695117 0.039230 -2.559147 40 1 0 -5.980300 -1.248872 0.920536 41 1 0 -5.093711 -0.310266 -3.178582 42 1 0 -3.674632 1.985555 2.323003 43 1 0 3.095481 -1.143401 3.228636 44 1 0 -3.115056 4.364789 -1.054198 45 1 0 5.135341 -1.025044 2.246366 46 1 0 3.117371 -0.064731 -1.421876 47 1 0 7.289536 -0.391505 1.238420 48 1 0 5.290711 0.563009 -2.449424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740719 4.679107 0.000000 4 O 4.531303 4.239656 6.295503 0.000000 5 N 4.975473 3.364450 6.045415 2.987523 0.000000 6 N 2.561247 5.341364 8.682215 3.078006 4.876949 7 N 5.885810 4.488811 6.301685 2.864227 1.349054 8 N 7.044986 4.506023 5.880903 4.817542 2.186429 9 N 9.345259 12.848188 15.736991 9.505791 11.253873 10 C 3.802593 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114856 6.351333 2.387160 3.818179 12 C 3.569784 2.876074 6.369549 2.406329 1.450887 13 C 4.990079 2.363666 4.129338 2.416665 2.826817 14 C 3.953246 4.138986 6.363692 2.815959 5.007962 15 C 1.744571 4.162238 7.820734 2.981315 4.308987 16 C 5.225163 1.351436 3.585376 3.725961 3.282195 17 C 6.219566 3.611948 3.610832 2.754446 3.633583 18 C 2.535021 6.260918 9.942677 4.323668 5.696692 19 C 6.536527 2.337061 2.342681 4.862683 4.317408 20 C 7.373673 4.107476 2.352155 4.144161 4.593085 21 C 5.820158 3.387931 5.775745 4.225246 1.341441 22 C 1.715290 6.012008 10.129726 5.047112 5.832920 23 C 7.480431 3.588236 1.340386 4.991881 4.852385 24 C 3.981069 7.642220 11.096850 5.128685 6.701246 25 C 7.009112 4.999077 6.173610 4.079906 2.086751 26 C 4.698521 8.732672 12.401771 6.498268 7.843713 27 C 4.972870 8.058125 11.025040 4.852081 6.792942 28 C 6.073786 10.007763 13.503492 7.428418 8.888519 29 C 6.290298 9.423022 12.245514 6.034531 7.973366 30 C 6.755976 10.316413 13.431508 7.228058 8.945019 31 C 8.189677 11.715333 14.696611 8.467152 10.206906 32 H 2.789427 2.388260 6.068820 3.304395 4.041814 33 H 3.266492 3.868689 7.410786 2.536624 2.078904 34 H 3.217345 2.282698 6.429242 3.350205 2.061176 35 H 4.400407 4.969127 6.902031 2.509085 5.191871 36 H 4.818657 3.953033 5.428995 3.121170 5.134177 37 H 3.891856 4.676220 7.063294 3.836923 5.915730 38 H 5.159609 4.537281 6.320084 0.973348 2.547328 39 H 6.418899 4.489447 4.494680 2.348217 3.909479 40 H 6.953981 2.580218 2.608355 5.832386 4.986590 41 H 8.325985 5.190396 2.590270 4.773605 5.423679 42 H 5.677663 2.969950 5.834099 4.872685 2.128591 43 H 2.451438 6.818917 11.089973 6.079205 6.630711 44 H 7.964984 5.998179 6.591703 4.683114 3.127516 45 H 4.424201 8.706091 12.639432 6.988226 8.073340 46 H 4.904722 7.434095 10.098590 3.923630 6.120854 47 H 6.774718 10.869669 14.500011 8.468455 9.801560 48 H 7.116436 9.900594 12.364508 6.202307 8.288767 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614844 10.960567 13.052093 0.000000 10 C 3.212861 2.969901 4.411975 10.374905 0.000000 11 C 2.488272 4.469066 5.834432 10.046926 1.555572 12 C 3.591292 2.427730 3.601601 10.460314 1.547726 13 C 4.647679 3.294068 4.151077 11.797860 1.531821 14 C 2.992469 5.403110 6.896014 10.062957 2.546799 15 C 1.296330 4.946014 6.476562 8.869401 2.534453 16 C 5.514753 4.082649 4.243384 12.911655 2.561610 17 C 5.450045 3.619075 4.525521 12.160046 2.551310 18 C 1.380651 6.098840 7.853436 6.862628 4.405062 19 C 6.840146 4.972787 4.702732 14.201480 3.854650 20 C 6.787305 4.587932 4.959986 13.510328 3.842446 21 C 6.101776 2.198885 1.322839 12.518629 3.526188 22 C 2.315790 6.493432 7.948680 7.761829 4.760175 23 C 7.360922 5.157984 5.022182 14.445914 4.320778 24 C 2.460618 6.875474 8.792196 5.387743 5.526983 25 C 6.532705 1.321998 1.355525 12.113121 4.072703 26 C 3.739836 8.073465 9.903013 4.831535 6.815489 27 C 2.842035 6.699574 8.797238 4.832310 5.589205 28 C 4.878038 8.966002 10.884209 3.509087 7.921407 29 C 4.226329 7.747020 9.885264 3.508827 6.890260 30 C 5.071021 8.819074 10.875191 2.595990 7.952585 31 C 6.474973 9.978676 12.060551 1.158044 9.282768 32 H 3.328705 4.933720 5.913555 10.941295 2.140816 33 H 3.035344 2.721090 4.204858 9.489654 2.159666 34 H 3.997057 3.302526 3.914461 11.067827 2.200609 35 H 2.751838 5.337169 7.093674 9.272194 2.809913 36 H 4.032467 5.492043 6.787182 11.025307 2.769110 37 H 3.215202 6.409155 7.848762 10.085280 3.494347 38 H 3.798356 2.055040 4.152648 9.742022 1.936747 39 H 5.212521 3.576125 4.907211 11.446004 2.725015 40 H 7.583193 5.776612 5.184807 15.052142 4.715176 41 H 7.523303 5.202400 5.604499 13.909106 4.717944 42 H 6.401392 3.226317 2.155155 13.074437 3.916610 43 H 3.358685 7.324025 8.676297 7.724980 5.770637 44 H 7.265856 2.101910 2.150981 12.362283 4.910844 45 H 4.092474 8.464385 10.136041 5.635982 7.100376 46 H 2.469711 5.934340 8.093924 5.651556 4.806068 47 H 5.842803 9.922922 11.778988 3.488852 8.902498 48 H 4.861623 7.895508 10.096648 3.487798 7.224757 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059924 0.000000 15 C 1.507533 2.889383 3.861650 2.489866 0.000000 16 C 3.167264 3.064964 1.393635 3.840998 4.494030 17 C 3.548533 3.660884 1.395489 3.583318 4.888722 18 C 3.670964 4.424876 5.880401 4.269850 2.216356 19 C 4.441314 4.372700 2.449605 4.854399 5.829365 20 C 4.723043 4.816340 2.436794 4.643027 6.144894 21 C 4.797913 2.527950 3.431176 6.002977 5.393876 22 C 3.914111 4.506012 6.162182 4.777045 2.434731 23 C 5.056831 5.074230 2.788956 5.162056 6.512679 24 C 4.940031 5.572422 7.019640 5.312294 3.585315 25 C 5.598240 3.473840 4.010421 6.515944 6.180157 26 C 6.159271 6.717885 8.317086 6.569245 4.720258 27 C 5.225177 5.824344 7.024707 5.364614 4.127702 28 C 7.354375 7.857407 9.422430 7.643469 5.971428 29 C 6.588554 7.106053 8.298936 6.631634 5.513347 30 C 7.537472 8.025555 9.413557 7.669334 6.301404 31 C 8.921389 9.363515 10.722136 8.981337 7.721544 32 H 1.095004 2.806622 2.643402 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189652 2.642380 34 H 2.721650 1.089879 2.897613 4.203670 3.033274 35 H 2.160537 4.172176 3.510145 1.090486 2.737812 36 H 2.170088 4.239848 2.691132 1.092347 3.443567 37 H 2.162246 4.697344 4.010188 1.092017 2.722438 38 H 3.227512 2.449940 2.685970 3.766267 3.750240 39 H 3.735002 3.917209 2.133553 3.577346 4.908379 40 H 5.159449 5.044434 3.426072 5.646117 6.479833 41 H 5.604011 5.735713 3.423558 5.339397 6.999063 42 H 4.942003 2.860827 3.752136 6.229925 5.528638 43 H 4.948877 5.363726 7.158860 5.825768 3.494297 44 H 6.457713 4.456933 4.797643 7.243118 7.037778 45 H 6.334160 6.888066 8.583629 6.863318 4.839150 46 H 4.580794 5.215223 6.173499 4.623019 3.727913 47 H 8.291576 8.765478 10.410268 8.612245 6.866431 48 H 7.060295 7.543157 8.550198 6.972250 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767523 0.000000 19 C 1.383895 2.789571 7.991637 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402088 4.185385 6.869795 4.129214 4.805175 22 C 6.652097 7.247078 1.368373 8.007703 8.521405 23 C 2.362383 2.386055 8.617109 1.386681 1.385388 24 C 7.910837 7.745805 1.475049 9.258105 9.116972 25 C 4.534241 4.153603 7.384462 5.130800 4.785972 26 C 9.125757 9.106616 2.508055 10.487242 10.473688 27 C 8.099193 7.516197 2.484380 9.395349 8.888533 28 C 10.321734 10.101012 3.778912 11.674633 11.479451 29 C 9.422681 8.687728 3.763800 10.700483 10.047366 30 C 10.454060 9.913444 4.266663 11.770850 11.286152 31 C 11.808057 11.139150 5.704593 13.109398 12.500487 32 H 2.765944 3.846520 4.315013 3.985859 4.811410 33 H 4.123113 4.471007 3.659644 5.449165 5.722612 34 H 2.942033 4.210161 4.680619 4.229906 5.209977 35 H 4.551634 3.774527 4.071393 5.567820 4.933617 36 H 3.381433 2.958680 5.335335 4.156503 3.803192 37 H 4.574517 4.589580 4.290081 5.532190 5.540490 38 H 3.962716 2.851585 4.917875 5.012651 4.165618 39 H 3.355049 1.083638 6.547195 3.873173 2.148359 40 H 2.153592 3.872204 8.656405 1.082680 3.413385 41 H 3.839209 2.167391 8.869641 3.400548 1.083203 42 H 3.335501 4.693759 7.094877 3.997531 5.205008 43 H 7.567639 8.282154 2.213683 8.914734 9.544904 44 H 5.408489 4.672903 8.125111 5.877455 5.188537 45 H 9.249202 9.498279 2.735440 10.614040 10.840230 46 H 7.330488 6.551087 2.673394 8.581723 7.912429 47 H 11.257772 11.134427 4.655196 12.619609 12.511552 48 H 9.761862 8.771606 4.633866 10.983982 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756604 8.826065 0.000000 24 C 7.934307 2.536680 9.768362 0.000000 25 C 2.091511 7.702243 5.217840 8.162781 0.000000 26 C 9.018183 3.022596 11.072160 1.401365 9.328253 27 C 8.099934 3.766751 9.714101 1.400856 7.980302 28 C 10.094457 4.404393 12.174933 2.421961 10.202359 29 C 9.280709 4.948084 10.948934 2.422023 8.981694 30 C 10.212160 5.203033 12.118496 2.791753 10.044068 31 C 11.474484 6.616785 13.395522 4.229699 11.162996 32 H 4.769775 4.230506 4.838545 5.697219 5.924846 33 H 3.245745 3.817195 6.102060 4.692257 3.888669 34 H 2.642763 4.444629 5.188142 5.971776 4.134688 35 H 6.321324 4.869939 5.694319 4.863353 6.510845 36 H 5.984575 5.798469 4.302639 6.375291 6.461711 37 H 6.875162 4.677859 5.930693 5.330848 7.535786 38 H 3.770893 5.622255 5.057090 5.622972 3.251051 39 H 4.680619 7.217168 3.372270 7.354248 4.238211 40 H 4.581337 8.524378 2.163053 9.986764 5.829420 41 H 5.641983 9.388801 2.141531 9.781216 5.300251 42 H 1.081185 6.861759 4.882282 8.273480 3.152428 43 H 7.557381 1.079922 9.796672 2.941687 8.488273 44 H 3.135851 8.551624 5.751292 8.774872 1.080504 45 H 9.162837 2.726983 11.317247 2.161991 9.694823 46 H 7.454526 4.031058 8.803275 2.146684 7.218514 47 H 10.968944 5.068213 13.169586 3.406310 11.139161 48 H 9.609841 5.890330 11.100703 3.406704 9.085807 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805523 6.152503 8.075689 7.531519 8.391744 33 H 5.792504 4.971236 6.891886 6.215538 7.072672 34 H 7.002679 6.439303 8.235028 7.760566 8.567874 35 H 6.183712 4.662330 7.124138 5.845673 6.978154 36 H 7.651022 6.349323 8.708651 7.584847 8.678712 37 H 6.461465 5.534665 7.555090 6.775398 7.690735 38 H 6.961910 5.266999 7.824655 6.356926 7.560506 39 H 8.745055 6.945523 9.631522 8.025124 9.310914 40 H 11.157687 10.230721 12.393445 11.562690 12.577939 41 H 11.162471 9.422375 12.094535 10.502170 11.793664 42 H 9.287592 8.600478 10.443490 9.835947 10.691512 43 H 2.916137 4.304231 4.246812 5.302411 5.276916 44 H 9.947059 8.448398 10.720347 9.340834 10.442121 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398287 3.329256 0.000000 34 H 9.946557 2.562213 1.782545 0.000000 35 H 8.226738 3.061651 4.269408 4.699611 0.000000 36 H 9.963275 2.502440 4.747911 4.521920 1.777485 37 H 9.003338 2.488113 4.909122 4.831505 1.774754 38 H 8.740965 4.038715 2.567895 3.507070 3.450584 39 H 10.467903 4.300901 4.513772 4.670747 3.444598 40 H 13.942979 4.520699 6.127515 4.696290 6.453977 41 H 12.943884 5.785597 6.577218 6.217413 5.484804 42 H 12.000536 4.678441 3.636493 2.534680 6.707170 43 H 6.618986 5.166604 4.632108 5.206470 5.932536 44 H 11.472934 6.864984 4.778287 5.186482 7.124804 45 H 4.587357 6.825832 5.997078 7.006751 6.639133 46 H 4.600729 5.592528 4.467592 5.939387 3.821953 47 H 2.674335 8.951076 7.786631 9.075132 8.138859 48 H 2.673181 8.067936 6.701158 8.300429 6.074071 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963680 4.801171 0.000000 39 H 3.095273 4.632510 2.390030 0.000000 40 H 4.975809 6.201099 5.988400 4.955787 0.000000 41 H 4.460369 6.230049 4.724907 2.501819 4.297649 42 H 6.205314 6.991510 4.582180 5.346310 4.212426 43 H 6.842731 5.655002 6.600579 8.272127 9.365269 44 H 7.148469 8.296885 3.768107 4.599096 6.604724 45 H 7.950773 6.661169 7.482029 9.248876 11.196669 46 H 5.533216 4.945342 4.345656 5.923614 9.468722 47 H 9.688940 8.460610 8.858943 10.691134 13.301304 48 H 7.840322 7.199137 6.449388 8.003738 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127970 0.000000 43 H 10.431176 7.512986 0.000000 44 H 5.503110 4.168858 9.340964 0.000000 45 H 11.600624 9.310489 2.267133 10.392934 0.000000 46 H 8.400486 8.022412 4.774021 7.654997 4.295394 47 H 13.147674 11.271190 4.702809 11.667647 2.461277 48 H 10.446554 10.255587 6.322281 9.330440 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484617 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733458700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3117 1908. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2310 1082. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003342 -0.000001715 2 9 0.000000562 -0.000002416 0.000000022 3 9 -0.000000437 0.000001267 0.000000507 4 8 -0.000000351 0.000001350 0.000000534 5 7 0.000000034 -0.000001242 0.000003568 6 7 -0.000000615 -0.000000429 -0.000001128 7 7 -0.000000496 0.000000487 0.000003850 8 7 0.000000116 -0.000001353 0.000005664 9 7 -0.000000742 0.000002658 -0.000000936 10 6 -0.000000017 0.000000013 0.000000233 11 6 0.000000381 -0.000000355 -0.000001433 12 6 0.000000398 -0.000001710 0.000001299 13 6 -0.000000059 0.000000273 0.000000645 14 6 -0.000000049 0.000001141 -0.000002599 15 6 0.000000761 -0.000000742 -0.000002564 16 6 0.000000545 -0.000000806 -0.000000026 17 6 -0.000000596 0.000001933 0.000000456 18 6 0.000000805 -0.000001122 -0.000001496 19 6 -0.000000483 -0.000000611 -0.000000273 20 6 -0.000000369 0.000002261 0.000000638 21 6 -0.000000120 -0.000001551 0.000003472 22 6 0.000000504 -0.000002634 -0.000002064 23 6 0.000000023 0.000000968 0.000001074 24 6 0.000000148 -0.000000431 -0.000001531 25 6 -0.000000153 -0.000000106 0.000005003 26 6 0.000000232 -0.000001051 -0.000002116 27 6 -0.000000098 0.000001366 -0.000001078 28 6 0.000000101 -0.000000274 -0.000002085 29 6 -0.000000383 0.000002040 -0.000000910 30 6 -0.000000261 0.000001198 -0.000001106 31 6 0.000000021 0.000002256 -0.000001452 32 1 0.000000328 -0.000001515 -0.000001836 33 1 0.000000201 -0.000001421 0.000001614 34 1 0.000000374 -0.000002573 0.000001078 35 1 -0.000000291 0.000001963 -0.000002417 36 1 -0.000000194 0.000001432 -0.000002736 37 1 0.000000138 0.000000622 -0.000004103 38 1 -0.000000432 0.000001538 0.000001906 39 1 -0.000000630 0.000002939 0.000000812 40 1 0.000000446 -0.000001597 0.000000125 41 1 -0.000000741 0.000003488 0.000001019 42 1 0.000000457 -0.000003182 0.000003447 43 1 0.000000935 -0.000003721 -0.000001984 44 1 -0.000000681 0.000001067 0.000006305 45 1 0.000000642 -0.000002380 -0.000002274 46 1 -0.000000350 0.000001927 -0.000000790 47 1 0.000000316 -0.000000980 -0.000002096 48 1 -0.000000646 0.000003356 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000001717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000663 RMS 0.000000119 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 16 17 18 21 DE= -5.91D-11 DEPred=-2.06D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 6.66D-05 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00104 0.00276 0.00448 0.00473 0.00526 Eigenvalues --- 0.00759 0.00933 0.01263 0.01402 0.01473 Eigenvalues --- 0.01540 0.01802 0.01875 0.02083 0.02096 Eigenvalues --- 0.02098 0.02148 0.02153 0.02179 0.02187 Eigenvalues --- 0.02188 0.02198 0.02205 0.02212 0.02218 Eigenvalues --- 0.02237 0.02258 0.02273 0.02283 0.02302 Eigenvalues --- 0.02450 0.02495 0.02512 0.02798 0.04052 Eigenvalues --- 0.04874 0.05081 0.05272 0.05639 0.05667 Eigenvalues --- 0.05715 0.05803 0.06728 0.06935 0.07036 Eigenvalues --- 0.07722 0.08468 0.08558 0.09264 0.12363 Eigenvalues --- 0.14826 0.15019 0.15879 0.15944 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16021 0.16053 0.16161 0.16258 0.17142 Eigenvalues --- 0.17569 0.19347 0.20276 0.21211 0.22026 Eigenvalues --- 0.22535 0.22719 0.23444 0.23930 0.24137 Eigenvalues --- 0.24302 0.24558 0.24893 0.24945 0.25011 Eigenvalues --- 0.25309 0.25418 0.25971 0.26760 0.27628 Eigenvalues --- 0.28263 0.28773 0.29454 0.30772 0.31427 Eigenvalues --- 0.32382 0.33437 0.33855 0.34124 0.34531 Eigenvalues --- 0.34572 0.34576 0.34742 0.34898 0.35176 Eigenvalues --- 0.35474 0.35488 0.35548 0.35606 0.35632 Eigenvalues --- 0.35664 0.35720 0.35925 0.36115 0.36385 Eigenvalues --- 0.37061 0.40041 0.40408 0.41912 0.42667 Eigenvalues --- 0.43149 0.43388 0.44427 0.45795 0.46198 Eigenvalues --- 0.46718 0.46979 0.47293 0.47498 0.47608 Eigenvalues --- 0.48101 0.48950 0.49589 0.50881 0.52492 Eigenvalues --- 0.53082 0.53452 0.54773 0.56816 0.61466 Eigenvalues --- 0.65291 0.66798 1.30447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.51591809D-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= 1.04363727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008009 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 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89410 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11383 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A59 2.25225 -0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00001 0.00001 -3.13832 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 0.00001 0.00001 3.12661 D5 -2.90007 0.00000 0.00000 -0.00000 -0.00000 -2.90007 D6 -0.82120 -0.00000 0.00000 -0.00001 -0.00001 -0.82121 D7 1.30089 0.00000 0.00000 -0.00001 -0.00001 1.30088 D8 3.02896 0.00000 0.00000 -0.00001 -0.00001 3.02894 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01989 0.00000 0.00000 -0.00000 -0.00000 -1.01989 D11 1.05744 0.00000 0.00000 -0.00001 -0.00001 1.05744 D12 3.12681 -0.00000 0.00000 -0.00001 -0.00001 3.12680 D13 1.96645 0.00000 0.00000 -0.00002 -0.00002 1.96643 D14 -2.23940 0.00000 0.00000 -0.00003 -0.00003 -2.23943 D15 -0.17003 -0.00000 0.00000 -0.00003 -0.00003 -0.17006 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01985 D17 3.12892 0.00000 0.00000 0.00000 0.00000 3.12893 D18 -3.01906 -0.00000 0.00000 0.00001 0.00001 -3.01905 D19 0.12970 -0.00000 0.00000 0.00002 0.00002 0.12972 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14030 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 0.00000 0.00000 0.00001 0.00001 0.01602 D27 -3.13316 0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 0.00000 0.00000 0.00000 -0.92873 D31 1.22458 0.00000 0.00000 0.00000 0.00000 1.22458 D32 -3.00909 -0.00000 0.00000 0.00000 0.00000 -3.00909 D33 -2.99481 -0.00000 0.00000 0.00000 0.00000 -2.99481 D34 -0.84150 0.00000 0.00000 0.00000 0.00000 -0.84149 D35 1.20802 -0.00000 0.00000 0.00000 0.00000 1.20802 D36 1.16521 -0.00000 0.00000 0.00000 0.00000 1.16521 D37 -2.96466 0.00000 0.00000 0.00000 0.00000 -2.96466 D38 -0.91515 -0.00000 0.00000 0.00000 0.00000 -0.91515 D39 1.29056 0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78986 -0.00000 0.00000 0.00001 0.00001 -0.78986 D41 -2.90113 0.00000 0.00000 0.00001 0.00001 -2.90112 D42 -2.94488 -0.00000 0.00000 0.00000 0.00000 -2.94487 D43 1.25788 -0.00000 0.00000 0.00001 0.00001 1.25789 D44 -0.85338 0.00000 0.00000 0.00001 0.00001 -0.85338 D45 -0.83209 0.00000 0.00000 0.00000 0.00000 -0.83208 D46 -2.91251 -0.00000 0.00000 0.00001 0.00001 -2.91250 D47 1.25941 0.00000 0.00000 0.00001 0.00001 1.25942 D48 -3.04262 -0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10023 -0.00000 0.00000 0.00000 0.00000 0.10023 D50 1.18225 -0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95809 -0.00000 0.00000 0.00000 0.00000 -1.95809 D52 -0.93656 0.00000 0.00000 0.00000 0.00000 -0.93656 D53 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10614 -0.00000 0.00000 -0.00000 -0.00000 1.10614 D55 -0.99500 -0.00000 0.00000 -0.00000 -0.00000 -0.99500 D56 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D57 -1.06298 0.00000 0.00000 -0.00000 -0.00000 -1.06298 D58 3.11907 0.00000 0.00000 -0.00000 -0.00000 3.11907 D59 1.02674 0.00000 0.00000 -0.00000 -0.00000 1.02674 D60 -3.12883 -0.00000 0.00000 -0.00000 -0.00000 -3.12883 D61 1.05322 -0.00000 0.00000 -0.00000 -0.00000 1.05321 D62 -1.03912 -0.00000 0.00000 -0.00000 -0.00000 -1.03912 D63 1.86193 -0.00000 0.00000 -0.00002 -0.00002 1.86191 D64 -1.28297 -0.00000 0.00000 -0.00001 -0.00001 -1.28298 D65 -2.25665 -0.00000 0.00000 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3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 -0.00001 -0.00001 -3.12664 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 -0.00000 0.00000 -0.00001 -0.00001 0.00709 D89 -2.95705 -0.00000 0.00000 -0.00013 -0.00013 -2.95718 D90 0.18461 -0.00000 0.00000 -0.00013 -0.00013 0.18448 D91 0.19271 -0.00000 0.00000 -0.00013 -0.00013 0.19258 D92 -2.94882 -0.00000 0.00000 -0.00013 -0.00013 -2.94894 D93 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 0.00000 -0.00001 -0.00001 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D105 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00001 0.00001 3.12437 D112 -0.01068 0.00000 0.00000 0.00001 0.00001 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-5.206401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757804 -1.550734 2.613035 2 9 0 -3.555455 -0.924279 1.740450 3 9 0 -6.938805 -0.986677 -1.491128 4 8 0 -0.783504 0.306810 -1.221875 5 7 0 -2.203764 2.004641 0.784500 6 7 0 1.569201 -1.036974 0.238658 7 7 0 -1.994661 2.742598 -0.325295 8 7 0 -3.829708 3.466282 0.764843 9 7 0 8.696809 0.780430 -1.731134 10 6 0 -1.506661 -0.179504 -0.116722 11 6 0 -0.867571 -1.537882 0.290929 12 6 0 -1.387719 0.834047 1.046904 13 6 0 -2.976276 -0.397507 -0.489791 14 6 0 -0.783457 -2.491131 -0.903835 15 6 0 0.498715 -1.349567 0.899579 16 6 0 -3.934629 -0.764321 0.453197 17 6 0 -3.420329 -0.237578 -1.803043 18 6 0 2.669091 -0.932675 1.066644 19 6 0 -5.270065 -0.968406 0.152992 20 6 0 -4.752103 -0.433346 -2.158059 21 6 0 -3.306584 2.438570 1.412957 22 6 0 2.416180 -1.173758 2.389656 23 6 0 -5.651868 -0.795491 -1.168830 24 6 0 3.973876 -0.574167 0.479467 25 6 0 -2.993491 3.608014 -0.292561 26 6 0 5.158045 -0.666295 1.223161 27 6 0 4.034260 -0.132096 -0.848436 28 6 0 6.375297 -0.316755 0.660613 29 6 0 5.247069 0.218451 -1.422358 30 6 0 6.420949 0.127797 -0.666384 31 6 0 7.681608 0.489289 -1.256087 32 1 0 -1.519506 -1.969460 1.057580 33 1 0 -0.343385 1.144252 1.131718 34 1 0 -1.718754 0.407340 1.993568 35 1 0 -0.125083 -2.073241 -1.666116 36 1 0 -1.773499 -2.650959 -1.336841 37 1 0 -0.383549 -3.455392 -0.583248 38 1 0 -1.026492 1.241689 -1.341726 39 1 0 -2.695113 0.039268 -2.559145 40 1 0 -5.980303 -1.248869 0.920519 41 1 0 -5.093707 -0.310211 -3.178585 42 1 0 -3.674629 1.985509 2.323033 43 1 0 3.095467 -1.143417 3.228632 44 1 0 -3.115057 4.364797 -1.054132 45 1 0 5.135306 -1.024774 2.246453 46 1 0 3.117404 -0.064997 -1.421966 47 1 0 7.289499 -0.391243 1.238503 48 1 0 5.290744 0.562738 -2.449517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740716 4.679107 0.000000 4 O 4.531296 4.239654 6.295501 0.000000 5 N 4.975451 3.364444 6.045417 2.987525 0.000000 6 N 2.561246 5.341365 8.682214 3.078008 4.876949 7 N 5.885792 4.488805 6.301683 2.864231 1.349055 8 N 7.044965 4.506002 5.880878 4.817538 2.186430 9 N 9.345262 12.848187 15.736984 9.505787 11.253870 10 C 3.802585 2.863798 5.661157 1.407417 2.463461 11 C 2.834464 3.114859 6.351333 2.387160 3.818179 12 C 3.569765 2.876073 6.369552 2.406328 1.450887 13 C 4.990072 2.363666 4.129338 2.416663 2.826819 14 C 3.953253 4.138991 6.363694 2.815959 5.007964 15 C 1.744571 4.162239 7.820733 2.981315 4.308984 16 C 5.225158 1.351436 3.585375 3.725960 3.282195 17 C 6.219560 3.611947 3.610832 2.754444 3.633587 18 C 2.535022 6.260915 9.942674 4.323662 5.696678 19 C 6.536523 2.337062 2.342681 4.862681 4.317408 20 C 7.373668 4.107476 2.352155 4.144159 4.593089 21 C 5.820136 3.387911 5.775729 4.225243 1.341442 22 C 1.715290 6.011999 10.129720 5.047100 5.832892 23 C 7.480428 3.588237 1.340385 4.991879 4.852387 24 C 3.981070 7.642218 11.096847 5.128679 6.701234 25 C 7.009093 4.999062 6.173592 4.079904 2.086752 26 C 4.698520 8.732653 12.401765 6.498241 7.843631 27 C 4.972874 8.058143 11.025040 4.852107 6.793016 28 C 6.073786 10.007746 13.503484 7.428393 8.888448 29 C 6.290303 9.423037 12.245513 6.034551 7.973431 30 C 6.755979 10.316412 13.431503 7.228053 8.945014 31 C 8.189680 11.715332 14.696604 8.467147 10.206903 32 H 2.789430 2.388263 6.068819 3.304395 4.041813 33 H 3.266476 3.868692 7.410786 2.536616 2.078904 34 H 3.217318 2.282706 6.429254 3.350205 2.061177 35 H 4.400413 4.969130 6.902032 2.509085 5.191873 36 H 4.818663 3.953039 5.428999 3.121170 5.134182 37 H 3.891868 4.676226 7.063298 3.836923 5.915731 38 H 5.159600 4.537277 6.320078 0.973348 2.547332 39 H 6.418894 4.489447 4.494679 2.348217 3.909485 40 H 6.953980 2.580220 2.608354 5.832385 4.986590 41 H 8.325981 5.190396 2.590270 4.773603 5.423684 42 H 5.677638 2.969928 5.834086 4.872680 2.128590 43 H 2.451435 6.818906 11.089964 6.079193 6.630678 44 H 7.964966 5.998164 6.591683 4.683112 3.127517 45 H 4.424199 8.706060 12.639427 6.988185 8.073203 46 H 4.904729 7.434130 10.098594 3.923692 6.121006 47 H 6.774717 10.869642 14.500002 8.468418 9.801450 48 H 7.116442 9.900621 12.364508 6.202346 8.288884 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614843 10.960566 13.052100 0.000000 10 C 3.212861 2.969903 4.411968 10.374902 0.000000 11 C 2.488272 4.469069 5.834425 10.046923 1.555573 12 C 3.591290 2.427730 3.601601 10.460310 1.547727 13 C 4.647679 3.294068 4.151062 11.797855 1.531820 14 C 2.992467 5.403114 6.896006 10.062950 2.546800 15 C 1.296330 4.946013 6.476558 8.869401 2.534452 16 C 5.514754 4.082646 4.243363 12.911653 2.561610 17 C 5.450045 3.619077 4.525507 12.160039 2.551309 18 C 1.380651 6.098828 7.853425 6.862629 4.405057 19 C 6.840146 4.972784 4.702707 14.201476 3.854649 20 C 6.787305 4.587934 4.959967 13.510320 3.842445 21 C 6.101776 2.198885 1.322839 12.518634 3.526181 22 C 2.315789 6.493406 7.948655 7.761834 4.760164 23 C 7.360922 5.157983 5.022158 14.445908 4.320777 24 C 2.460619 6.875464 8.792189 5.387744 5.526978 25 C 6.532708 1.321998 1.355525 12.113127 4.072699 26 C 3.739846 8.073380 9.902926 4.831535 6.815464 27 C 2.842023 6.699659 8.797328 4.832310 5.589227 28 C 4.878045 8.965927 10.884133 3.509086 7.921386 29 C 4.226320 7.747097 9.885349 3.508827 6.890278 30 C 5.071020 8.819071 10.875194 2.595990 7.952582 31 C 6.474972 9.978675 12.060557 1.158044 9.282765 32 H 3.328705 4.933721 5.913545 10.941294 2.140816 33 H 3.035340 2.721086 4.204862 9.489646 2.159664 34 H 3.997049 3.302526 3.914463 11.067816 2.200612 35 H 2.751837 5.337174 7.093667 9.272186 2.809914 36 H 4.032466 5.492048 6.787172 11.025300 2.769112 37 H 3.215199 6.409158 7.848754 10.085273 3.494348 38 H 3.798360 2.055045 4.152646 9.742021 1.936747 39 H 5.212521 3.576131 4.907202 11.445996 2.725016 40 H 7.583195 5.776608 5.184780 15.052141 4.715176 41 H 7.523302 5.202403 5.604482 13.909096 4.717943 42 H 6.401389 3.226316 2.155156 13.074439 3.916602 43 H 3.358685 7.323995 8.676268 7.724991 5.770624 44 H 7.265860 2.101909 2.150982 12.362290 4.910840 45 H 4.092493 8.464243 10.135888 5.635979 7.100339 46 H 2.469685 5.934516 8.094098 5.651557 4.806116 47 H 5.842813 9.922804 11.778863 3.488851 8.902466 48 H 4.861610 7.895647 10.096798 3.487799 7.224789 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530152 0.000000 14 C 1.530757 3.902220 3.059927 0.000000 15 C 1.507533 2.889379 3.861649 2.489866 0.000000 16 C 3.167266 3.064966 1.393635 3.841002 4.494030 17 C 3.548533 3.660885 1.395489 3.583319 4.888721 18 C 3.670965 4.424862 5.880396 4.269854 2.216357 19 C 4.441316 4.372702 2.449605 4.854403 5.829365 20 C 4.723043 4.816342 2.436794 4.643028 6.144893 21 C 4.797907 2.527950 3.431164 6.002970 5.393870 22 C 3.914111 4.505987 6.162172 4.777052 2.434730 23 C 5.056831 5.074233 2.788957 5.162059 6.512679 24 C 4.940031 5.572411 7.019636 5.312296 3.585315 25 C 5.598236 3.473839 4.010411 6.515940 6.180154 26 C 6.159282 6.717821 8.317068 6.569290 4.720266 27 C 5.225163 5.824397 7.024719 5.364560 4.127695 28 C 7.354383 7.857352 9.422413 7.643504 5.971434 29 C 6.588541 7.106098 8.298945 6.631587 5.513342 30 C 7.537470 8.025549 9.413552 7.669330 6.301404 31 C 8.921386 9.363510 10.722131 8.981331 7.721544 32 H 1.095004 2.806623 2.643402 2.158948 2.117180 33 H 2.859291 1.092729 3.455204 4.189648 2.642377 34 H 2.721651 1.089879 2.897622 4.203671 3.033266 35 H 2.160537 4.172175 3.510146 1.090486 2.737812 36 H 2.170087 4.239850 2.691136 1.092347 3.443567 37 H 2.162245 4.697344 4.010191 1.092017 2.722438 38 H 3.227512 2.449941 2.685966 3.766266 3.750241 39 H 3.735002 3.917211 2.133554 3.577346 4.908378 40 H 5.159452 5.044437 3.426072 5.646122 6.479835 41 H 5.604011 5.735715 3.423558 5.339397 6.999062 42 H 4.941995 2.860826 3.752125 6.229916 5.528630 43 H 4.948876 5.363698 7.158849 5.825776 3.494296 44 H 6.457709 4.456932 4.797633 7.243114 7.037776 45 H 6.334184 6.887960 8.583604 6.863401 4.839167 46 H 4.580767 5.215336 6.173528 4.622910 3.727898 47 H 8.291590 8.765396 10.410244 8.612302 6.866440 48 H 7.060276 7.543238 8.550217 6.972171 6.151170 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634287 6.767518 0.000000 19 C 1.383895 2.789571 7.991635 0.000000 20 C 2.756169 1.392115 8.106920 2.428071 0.000000 21 C 3.402071 4.185375 6.869783 4.129196 4.805162 22 C 6.652089 7.247069 1.368374 8.007696 8.521397 23 C 2.362383 2.386055 8.617106 1.386681 1.385388 24 C 7.910834 7.745800 1.475050 9.258102 9.116967 25 C 4.534226 4.153592 7.384452 5.130783 4.785958 26 C 9.125742 9.106602 2.508056 10.487230 10.473679 27 C 8.099206 7.516203 2.484381 9.395357 8.888534 28 C 10.321720 10.100998 3.778913 11.674621 11.479440 29 C 9.422692 8.687731 3.763801 10.700489 10.047365 30 C 10.454058 9.913438 4.266664 11.770847 11.286145 31 C 11.808054 11.139143 5.704594 13.109394 12.500479 32 H 2.765946 3.846519 4.315014 3.985860 4.811410 33 H 4.123115 4.471003 3.659627 5.449166 5.722609 34 H 2.942045 4.210170 4.680599 4.229918 5.209987 35 H 4.551637 3.774527 4.071397 5.567823 4.933617 36 H 3.381438 2.958682 5.335339 4.156508 3.803195 37 H 4.574522 4.589582 4.290088 5.532195 5.540493 38 H 3.962712 2.851579 4.917869 5.012646 4.165612 39 H 3.355050 1.083639 6.547191 3.873173 2.148358 40 H 2.153593 3.872204 8.656405 1.082680 3.413384 41 H 3.839208 2.167391 8.869637 3.400548 1.083203 42 H 3.335484 4.693751 7.094863 3.997513 5.204998 43 H 7.567628 8.282143 2.213685 8.914725 9.544894 44 H 5.408474 4.672892 8.125101 5.877437 5.188522 45 H 9.249180 9.498263 2.735444 10.614024 10.840221 46 H 7.330515 6.551103 2.673393 8.581741 7.912437 47 H 11.257750 11.134408 4.655197 12.619592 12.511538 48 H 9.761882 8.771615 4.633866 10.983995 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837609 0.000000 23 C 4.756588 8.826059 0.000000 24 C 7.934299 2.536681 9.768358 0.000000 25 C 2.091511 7.702219 5.217823 8.162774 0.000000 26 C 9.018101 3.022590 11.072151 1.401365 9.328165 27 C 8.100013 3.766761 9.714104 1.400856 7.980395 28 C 10.094387 4.404390 12.174923 2.421961 10.202281 29 C 9.280783 4.948094 10.948936 2.422024 8.981782 30 C 10.212161 5.203037 12.118491 2.791754 10.044070 31 C 11.474487 6.616789 13.395516 4.229700 11.163000 32 H 4.769766 4.230508 4.838545 5.697220 5.924840 33 H 3.245752 3.817169 6.102059 4.692243 3.888670 34 H 2.642766 4.444597 5.188154 5.971759 4.134689 35 H 6.321319 4.869946 5.694321 4.863354 6.510843 36 H 5.984567 5.798475 4.302643 6.375293 6.461706 37 H 6.875155 4.677873 5.930697 5.330851 7.535782 38 H 3.770891 5.622241 5.057085 5.622967 3.251050 39 H 4.680614 7.217160 3.372269 7.354243 4.238205 40 H 4.581318 8.524373 2.163053 9.986763 5.829401 41 H 5.641973 9.388793 2.141531 9.781211 5.300239 42 H 1.081185 6.861732 4.882269 8.273470 3.152428 43 H 7.557352 1.079922 9.796662 2.941693 8.488245 44 H 3.135851 8.551600 5.751273 8.774866 1.080504 45 H 9.162695 2.726967 11.317237 2.161992 9.694672 46 H 7.454680 4.031071 8.803285 2.146683 7.218698 47 H 10.968831 5.068207 13.169573 3.406310 11.139035 48 H 9.609969 5.890343 11.100708 3.406705 9.085963 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721615 3.722290 2.455584 2.455194 1.437946 32 H 6.805538 6.152489 8.075700 7.531507 8.391744 33 H 5.792423 4.971303 6.891819 6.215592 7.072663 34 H 7.002612 6.439344 8.234971 7.760601 8.567862 35 H 6.183757 4.662271 7.124173 5.845621 6.978149 36 H 7.651065 6.349273 8.708685 7.584800 8.678707 37 H 6.461535 5.534587 7.555146 6.775330 7.690731 38 H 6.961863 5.267051 7.824614 6.356971 7.560504 39 H 8.745041 6.945528 9.631508 8.025126 9.310906 40 H 11.157678 10.230731 12.393436 11.562698 12.577938 41 H 11.162463 9.422373 12.094525 10.502165 11.793656 42 H 9.287513 8.600549 10.443422 9.836013 10.691511 43 H 2.916124 4.304252 4.246808 5.302432 5.276927 44 H 9.946968 8.448497 10.720266 9.340928 10.442123 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398279 3.329259 0.000000 34 H 9.946546 2.562216 1.782545 0.000000 35 H 8.226731 3.061651 4.269402 4.699612 0.000000 36 H 9.963268 2.502440 4.747909 4.521925 1.777485 37 H 9.003332 2.488114 4.909119 4.831506 1.774754 38 H 8.740963 4.038714 2.567889 3.507071 3.450584 39 H 10.467895 4.300900 4.513767 4.670755 3.444597 40 H 13.942978 4.520702 6.127519 4.696303 6.453981 41 H 12.943874 5.785595 6.577214 6.217423 5.484803 42 H 12.000537 4.678430 3.636500 2.534682 6.707163 43 H 6.618997 5.166604 4.632081 5.206434 5.932543 44 H 11.472939 6.864978 4.778286 5.186483 7.124802 45 H 4.587355 6.825861 5.996946 7.006643 6.639215 46 H 4.600729 5.592501 4.467734 5.939478 3.821828 47 H 2.674335 8.951094 7.786531 9.075047 8.138915 48 H 2.673181 8.067916 6.701255 8.300495 6.073984 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963679 4.801171 0.000000 39 H 3.095274 4.632510 2.390026 0.000000 40 H 4.975815 6.201106 5.988395 4.955788 0.000000 41 H 4.460371 6.230051 4.724901 2.501818 4.297648 42 H 6.205305 6.991501 4.582178 5.346305 4.212408 43 H 6.842737 5.655016 6.600564 8.272118 9.365261 44 H 7.148464 8.296881 3.768106 4.599090 6.604705 45 H 7.950853 6.661297 7.481954 9.248861 11.196656 46 H 5.533116 4.945190 4.345772 5.923631 9.468741 47 H 9.688995 8.460700 8.858879 10.691116 13.301289 48 H 7.840244 7.199023 6.449469 8.003747 11.902755 41 42 43 44 45 41 H 0.000000 42 H 6.127962 0.000000 43 H 10.431167 7.512954 0.000000 44 H 5.503095 4.168858 9.340937 0.000000 45 H 11.600619 9.310350 2.267089 10.392778 0.000000 46 H 8.400487 8.022550 4.774048 7.655191 4.295394 47 H 13.147662 11.271080 4.702795 11.667514 2.461274 48 H 10.446550 10.255702 6.322308 9.330609 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484617 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617403 0.0598223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6744468586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000003 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2829 2534. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000003053 -0.000001800 2 9 0.000000487 -0.000002431 -0.000000148 3 9 -0.000000751 0.000001223 0.000000411 4 8 -0.000000165 0.000001334 0.000000331 5 7 -0.000000882 -0.000001229 0.000002998 6 7 -0.000000602 -0.000000495 -0.000000957 7 7 -0.000000389 0.000000259 0.000003750 8 7 -0.000000366 -0.000001699 0.000005305 9 7 -0.000000914 0.000002564 -0.000000862 10 6 0.000000126 0.000000095 0.000000564 11 6 0.000000384 -0.000000381 -0.000001352 12 6 0.000000663 -0.000001360 0.000001233 13 6 -0.000000627 0.000000144 0.000000527 14 6 -0.000000139 0.000001027 -0.000002656 15 6 0.000000854 -0.000000620 -0.000002635 16 6 0.000001046 -0.000000700 0.000000186 17 6 -0.000000536 0.000001937 0.000000549 18 6 0.000000663 -0.000000822 -0.000001344 19 6 -0.000000797 -0.000000593 -0.000000597 20 6 -0.000000402 0.000002233 0.000000493 21 6 0.000000873 -0.000001558 0.000003992 22 6 0.000000739 -0.000002936 -0.000001970 23 6 0.000000406 0.000000981 0.000001417 24 6 0.000000246 -0.000000485 -0.000001502 25 6 0.000000369 0.000000054 0.000005404 26 6 0.000000329 -0.000000967 -0.000002211 27 6 -0.000000154 0.000001417 -0.000001240 28 6 -0.000000154 -0.000000425 -0.000001992 29 6 -0.000000434 0.000002034 -0.000000720 30 6 -0.000000208 0.000001183 -0.000001145 31 6 0.000000282 0.000002425 -0.000001627 32 1 0.000000311 -0.000001605 -0.000001764 33 1 0.000000190 -0.000001355 0.000001826 34 1 0.000000249 -0.000002671 0.000000968 35 1 -0.000000275 0.000001987 -0.000002430 36 1 -0.000000169 0.000001449 -0.000002741 37 1 0.000000119 0.000000641 -0.000004138 38 1 -0.000000364 0.000001621 0.000001943 39 1 -0.000000634 0.000002910 0.000000900 40 1 0.000000529 -0.000001609 0.000000248 41 1 -0.000000768 0.000003493 0.000001006 42 1 0.000000177 -0.000003200 0.000003372 43 1 0.000000997 -0.000003771 -0.000002141 44 1 -0.000000769 0.000001072 0.000006263 45 1 0.000000645 -0.000002500 -0.000002266 46 1 -0.000000312 0.000001994 -0.000000794 47 1 0.000000365 -0.000001043 -0.000002069 48 1 -0.000000678 0.000003429 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000803 RMS 0.000000148 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 16 17 18 22 DE= 7.82D-11 DEPred=-5.21D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 2.65D-04 DXMaxT set to 8.13D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00091 0.00275 0.00400 0.00460 0.00532 Eigenvalues --- 0.00752 0.00937 0.01266 0.01400 0.01473 Eigenvalues --- 0.01544 0.01801 0.01907 0.02086 0.02098 Eigenvalues --- 0.02121 0.02148 0.02155 0.02179 0.02187 Eigenvalues --- 0.02188 0.02198 0.02207 0.02213 0.02225 Eigenvalues --- 0.02237 0.02259 0.02273 0.02283 0.02301 Eigenvalues --- 0.02460 0.02501 0.02519 0.02803 0.04046 Eigenvalues --- 0.04876 0.05120 0.05253 0.05638 0.05667 Eigenvalues --- 0.05714 0.05805 0.06718 0.06944 0.07054 Eigenvalues --- 0.07745 0.08438 0.08604 0.09254 0.12424 Eigenvalues --- 0.14581 0.15003 0.15913 0.15945 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16026 0.16044 0.16158 0.16363 0.17151 Eigenvalues --- 0.17476 0.19314 0.20322 0.21177 0.22027 Eigenvalues --- 0.22513 0.22716 0.23431 0.23958 0.24104 Eigenvalues --- 0.24315 0.24444 0.24892 0.24986 0.25014 Eigenvalues --- 0.25295 0.25379 0.25978 0.26686 0.27665 Eigenvalues --- 0.28265 0.28774 0.29467 0.30750 0.31399 Eigenvalues --- 0.32440 0.33593 0.33888 0.34173 0.34533 Eigenvalues --- 0.34570 0.34574 0.34745 0.34899 0.35118 Eigenvalues --- 0.35472 0.35488 0.35531 0.35612 0.35639 Eigenvalues --- 0.35680 0.35713 0.35919 0.36121 0.36410 Eigenvalues --- 0.37005 0.39992 0.40400 0.41910 0.42688 Eigenvalues --- 0.43064 0.43366 0.44318 0.45706 0.46026 Eigenvalues --- 0.46716 0.46992 0.47268 0.47514 0.47613 Eigenvalues --- 0.48061 0.48894 0.49636 0.50708 0.52602 Eigenvalues --- 0.53154 0.53454 0.54788 0.56820 0.61188 Eigenvalues --- 0.65418 0.67171 1.30583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.41862023D-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: 0.51739 0.48261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 -0.00000 0.00000 0.00000 2.64723 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 0.00000 0.00000 1.92747 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89410 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.292212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757806 -1.550717 2.613042 2 9 0 -3.555455 -0.924281 1.740453 3 9 0 -6.938806 -0.986702 -1.491122 4 8 0 -0.783508 0.306803 -1.221881 5 7 0 -2.203773 2.004645 0.784479 6 7 0 1.569202 -1.036965 0.238662 7 7 0 -1.994667 2.742595 -0.325319 8 7 0 -3.829699 3.466306 0.764826 9 7 0 8.696814 0.780426 -1.731131 10 6 0 -1.506664 -0.179505 -0.116724 11 6 0 -0.867569 -1.537878 0.290938 12 6 0 -1.387728 0.834054 1.046895 13 6 0 -2.976278 -0.397515 -0.489791 14 6 0 -0.783456 -2.491135 -0.903819 15 6 0 0.498717 -1.349554 0.899585 16 6 0 -3.934629 -0.764328 0.453200 17 6 0 -3.420333 -0.237594 -1.803043 18 6 0 2.669093 -0.932668 1.066647 19 6 0 -5.270065 -0.968420 0.152996 20 6 0 -4.752107 -0.433368 -2.158057 21 6 0 -3.306582 2.438593 1.412943 22 6 0 2.416184 -1.173750 2.389660 23 6 0 -5.651870 -0.795512 -1.168825 24 6 0 3.973879 -0.574164 0.479468 25 6 0 -2.993486 3.608024 -0.292583 26 6 0 5.158055 -0.666362 1.223141 27 6 0 4.034254 -0.132025 -0.848412 28 6 0 6.375308 -0.316823 0.660593 29 6 0 5.247064 0.218522 -1.422333 30 6 0 6.420952 0.127797 -0.666380 31 6 0 7.681612 0.489288 -1.256084 32 1 0 -1.519503 -1.969452 1.057593 33 1 0 -0.343395 1.144261 1.131719 34 1 0 -1.718772 0.407351 1.993558 35 1 0 -0.125087 -2.073248 -1.666106 36 1 0 -1.773499 -2.650971 -1.336820 37 1 0 -0.383543 -3.455393 -0.583227 38 1 0 -1.026493 1.241683 -1.341734 39 1 0 -2.695119 0.039252 -2.559147 40 1 0 -5.980300 -1.248882 0.920526 41 1 0 -5.093712 -0.310238 -3.178583 42 1 0 -3.674629 1.985539 2.323022 43 1 0 3.095473 -1.143405 3.228633 44 1 0 -3.115050 4.364804 -1.054157 45 1 0 5.135322 -1.024900 2.246413 46 1 0 3.117391 -0.064872 -1.421926 47 1 0 7.289517 -0.391368 1.238465 48 1 0 5.290733 0.562863 -2.449474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740717 4.679107 0.000000 4 O 4.531299 4.239656 6.295502 0.000000 5 N 4.975460 3.364453 6.045417 2.987525 0.000000 6 N 2.561247 5.341365 8.682216 3.078009 4.876951 7 N 5.885797 4.488815 6.301688 2.864230 1.349055 8 N 7.044972 4.506031 5.880913 4.817545 2.186429 9 N 9.345261 12.848191 15.736994 9.505796 11.253879 10 C 3.802587 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569772 2.876074 6.369549 2.406330 1.450888 13 C 4.990074 2.363666 4.129338 2.416664 2.826819 14 C 3.953250 4.138984 6.363692 2.815959 5.007963 15 C 1.744572 4.162238 7.820734 2.981314 4.308985 16 C 5.225158 1.351436 3.585376 3.725961 3.282198 17 C 6.219562 3.611948 3.610832 2.754445 3.633584 18 C 2.535022 6.260917 9.942677 4.323667 5.696687 19 C 6.536523 2.337062 2.342681 4.862682 4.317411 20 C 7.373670 4.107476 2.352155 4.144160 4.593086 21 C 5.820145 3.387938 5.775750 4.225249 1.341441 22 C 1.715290 6.012002 10.129724 5.047107 5.832907 23 C 7.480428 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642220 11.096851 5.128686 6.701244 25 C 7.009099 4.999084 6.173618 4.079909 2.086752 26 C 4.698521 8.732662 12.401770 6.498257 7.843674 27 C 4.972873 8.058137 11.025044 4.852100 6.792987 28 C 6.073786 10.007755 13.503491 7.428409 8.888487 29 C 6.290301 9.423033 12.245519 6.034548 7.973407 30 C 6.755978 10.316415 13.431510 7.228061 8.945023 31 C 8.189679 11.715336 14.696613 8.467156 10.206912 32 H 2.789426 2.388259 6.068822 3.304395 4.041814 33 H 3.266477 3.868689 7.410786 2.536625 2.078904 34 H 3.217333 2.282697 6.429241 3.350206 2.061176 35 H 4.400414 4.969124 6.902027 2.509083 5.191870 36 H 4.818659 3.953029 5.428996 3.121173 5.134180 37 H 3.891864 4.676221 7.063298 3.836922 5.915731 38 H 5.159601 4.537282 6.320084 0.973348 2.547329 39 H 6.418896 4.489447 4.494679 2.348216 3.909479 40 H 6.953977 2.580217 2.608356 5.832385 4.986593 41 H 8.325983 5.190396 2.590270 4.773603 5.423680 42 H 5.677650 2.969957 5.834104 4.872687 2.128590 43 H 2.451437 6.818911 11.089969 6.079200 6.630695 44 H 7.964971 5.998186 6.591713 4.683118 3.127517 45 H 4.424200 8.706074 12.639431 6.988207 8.073271 46 H 4.904727 7.434118 10.098598 3.923668 6.120941 47 H 6.774717 10.869655 14.500009 8.468440 9.801507 48 H 7.116439 9.900612 12.364514 6.202334 8.288836 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614844 10.960574 13.052098 0.000000 10 C 3.212862 2.969903 4.411979 10.374909 0.000000 11 C 2.488272 4.469068 5.834435 10.046926 1.555573 12 C 3.591293 2.427731 3.601602 10.460320 1.547726 13 C 4.647680 3.294071 4.151085 11.797862 1.531821 14 C 2.992469 5.403113 6.896019 10.062956 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534452 16 C 5.514754 4.082653 4.243394 12.911658 2.561610 17 C 5.450047 3.619077 4.525528 12.160049 2.551309 18 C 1.380651 6.098834 7.853430 6.862629 4.405061 19 C 6.840147 4.972791 4.702743 14.201483 3.854650 20 C 6.787307 4.587935 4.959994 13.510331 3.842446 21 C 6.101779 2.198885 1.322839 12.518635 3.526191 22 C 2.315790 6.493417 7.948664 7.761832 4.760170 23 C 7.360923 5.157988 5.022191 14.445916 4.320777 24 C 2.460619 6.875471 8.792192 5.387744 5.526983 25 C 6.532707 1.321998 1.355525 12.113127 4.072707 26 C 3.739841 8.073422 9.902965 4.831535 6.815478 27 C 2.842029 6.699623 8.797288 4.832310 5.589221 28 C 4.878042 8.965966 10.884167 3.509086 7.921399 29 C 4.226325 7.747067 9.885311 3.508827 6.890274 30 C 5.071021 8.819078 10.875194 2.595990 7.952588 31 C 6.474973 9.978682 12.060555 1.158044 9.282771 32 H 3.328705 4.933722 5.913559 10.941295 2.140817 33 H 3.035346 2.721090 4.204857 9.489661 2.159667 34 H 3.997059 3.302526 3.914461 11.067833 2.200609 35 H 2.751843 5.337170 7.093676 9.272196 2.809911 36 H 4.032469 5.492049 6.787190 11.025308 2.769112 37 H 3.215200 6.409157 7.848768 10.085273 3.494348 38 H 3.798357 2.055042 4.152651 9.742027 1.936747 39 H 5.212524 3.576126 4.907216 11.446007 2.725015 40 H 7.583194 5.776616 5.184817 15.052144 4.715175 41 H 7.523305 5.202402 5.604506 13.909108 4.717944 42 H 6.401394 3.226317 2.155155 13.074443 3.916612 43 H 3.358685 7.324009 8.676278 7.724986 5.770631 44 H 7.265859 2.101910 2.150981 12.362289 4.910848 45 H 4.092484 8.464311 10.135957 5.635981 7.100358 46 H 2.469698 5.934438 8.094020 5.651557 4.806098 47 H 5.842808 9.922863 11.778919 3.488852 8.902484 48 H 4.861617 7.895588 10.096731 3.487799 7.224779 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902219 3.059924 0.000000 15 C 1.507532 2.889381 3.861649 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840996 4.494029 17 C 3.548535 3.660883 1.395490 3.583319 4.888722 18 C 3.670965 4.424872 5.880400 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854398 5.829365 20 C 4.723044 4.816339 2.436794 4.643028 6.144894 21 C 4.797916 2.527951 3.431181 6.002980 5.393875 22 C 3.914110 4.506001 6.162177 4.777050 2.434731 23 C 5.056831 5.074229 2.788956 5.162056 6.512680 24 C 4.940031 5.572421 7.019640 5.312297 3.585315 25 C 5.598242 3.473840 4.010428 6.515948 6.180155 26 C 6.159277 6.717856 8.317079 6.569270 4.720262 27 C 5.225171 5.824379 7.024718 5.364588 4.127699 28 C 7.354379 7.857384 9.422424 7.643489 5.971430 29 C 6.588549 7.106084 8.298945 6.631611 5.513344 30 C 7.537472 8.025560 9.413559 7.669334 6.301404 31 C 8.921389 9.363520 10.722139 8.981336 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859290 1.092729 3.455205 4.189651 2.642376 34 H 2.721649 1.089879 2.897611 4.203669 3.033274 35 H 2.160537 4.172175 3.510141 1.090486 2.737815 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162246 4.697344 4.010190 1.092017 2.722438 38 H 3.227511 2.449939 2.685971 3.766267 3.750238 39 H 3.735004 3.917208 2.133553 3.577349 4.908379 40 H 5.159449 5.044433 3.426071 5.646115 6.479832 41 H 5.604013 5.735712 3.423558 5.339399 6.999064 42 H 4.942005 2.860827 3.752140 6.229928 5.528638 43 H 4.948876 5.363714 7.158855 5.825773 3.494297 44 H 6.457716 4.456934 4.797651 7.243124 7.037777 45 H 6.334172 6.888014 8.583617 6.863362 4.839159 46 H 4.580782 5.215290 6.173519 4.622965 3.727906 47 H 8.291583 8.765440 10.410257 8.612276 6.866435 48 H 7.060287 7.543208 8.550214 6.972211 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767523 0.000000 19 C 1.383895 2.789571 7.991637 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402095 4.185389 6.869790 4.129221 4.805179 22 C 6.652092 7.247074 1.368373 8.007700 8.521402 23 C 2.362383 2.386055 8.617109 1.386681 1.385389 24 C 7.910837 7.745806 1.475049 9.258106 9.116973 25 C 4.534248 4.153609 7.384455 5.130808 4.785979 26 C 9.125750 9.106612 2.508055 10.487237 10.473686 27 C 8.099203 7.516205 2.484381 9.395357 8.888538 28 C 10.321728 10.101009 3.778912 11.674629 11.479449 29 C 9.422690 8.687736 3.763801 10.700490 10.047371 30 C 10.454062 9.913446 4.266664 11.770852 11.286153 31 C 11.808059 11.139153 5.704594 13.109400 12.500489 32 H 2.765944 3.846522 4.315013 3.985860 4.811413 33 H 4.123113 4.471007 3.659638 5.449165 5.722612 34 H 2.942032 4.210160 4.680617 4.229905 5.209975 35 H 4.551630 3.774523 4.071401 5.567816 4.933613 36 H 3.381431 2.958685 5.335339 4.156502 3.803195 37 H 4.574518 4.589583 4.290083 5.532193 5.540494 38 H 3.962716 2.851585 4.917871 5.012652 4.165619 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153592 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335506 4.693762 7.094873 3.997537 5.205011 43 H 7.567633 8.282150 2.213683 8.914729 9.544899 44 H 5.408496 4.672911 8.125105 5.877464 5.188546 45 H 9.249190 9.498273 2.735441 10.614032 10.840227 46 H 7.330506 6.551101 2.673395 8.581737 7.912438 47 H 11.257761 11.134420 4.655195 12.619601 12.511548 48 H 9.761877 8.771618 4.633866 10.983994 10.096337 21 22 23 24 25 21 C 0.000000 22 C 6.837620 0.000000 23 C 4.756609 8.826062 0.000000 24 C 7.934304 2.536681 9.768362 0.000000 25 C 2.091511 7.702228 5.217847 8.162777 0.000000 26 C 9.018140 3.022593 11.072157 1.401365 9.328205 27 C 8.099980 3.766756 9.714107 1.400856 7.980353 28 C 10.094422 4.404391 12.174930 2.421961 10.202317 29 C 9.280752 4.948090 10.948940 2.422024 8.981743 30 C 10.212164 5.203036 12.118498 2.791754 10.044070 31 C 11.474489 6.616788 13.395524 4.229700 11.163000 32 H 4.769778 4.230505 4.838546 5.697218 5.924849 33 H 3.245745 3.817180 6.102059 4.692256 3.888669 34 H 2.642763 4.444619 5.188140 5.971777 4.134688 35 H 6.321326 4.869948 5.694315 4.863359 6.510847 36 H 5.984580 5.798472 4.302640 6.375295 6.461719 37 H 6.875166 4.677865 5.930696 5.330847 7.535790 38 H 3.770895 5.622245 5.057091 5.622970 3.251054 39 H 4.680621 7.217165 3.372270 7.354249 4.238215 40 H 4.581343 8.524373 2.163053 9.986764 5.829427 41 H 5.641987 9.388798 2.141532 9.781217 5.300257 42 H 1.081185 6.861745 4.882286 8.273478 3.152428 43 H 7.557364 1.079922 9.796667 2.941690 8.488255 44 H 3.135850 8.551608 5.751301 8.774869 1.080504 45 H 9.162762 2.726974 11.317243 2.161991 9.694741 46 H 7.454613 4.031066 8.803286 2.146683 7.218615 47 H 10.968885 5.068209 13.169581 3.406310 11.139093 48 H 9.609914 5.890337 11.100711 3.406705 9.085893 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152496 8.075694 7.531513 8.391744 33 H 5.792466 4.971281 6.891857 6.215577 7.072676 34 H 7.002654 6.439335 8.235009 7.760595 8.567879 35 H 6.183742 4.662305 7.124163 5.845652 6.978158 36 H 7.651046 6.349301 8.708672 7.584827 8.678714 37 H 6.461499 5.534621 7.555116 6.775359 7.690730 38 H 6.961886 5.267029 7.824635 6.356954 7.560508 39 H 8.745051 6.945531 9.631519 8.025132 9.310916 40 H 11.157682 10.230728 12.393440 11.562697 12.577940 41 H 11.162470 9.422379 12.094534 10.502174 11.793665 42 H 9.287553 8.600520 10.443457 9.835987 10.691515 43 H 2.916130 4.304242 4.246809 5.302422 5.276921 44 H 9.947009 8.448452 10.720303 9.340886 10.442123 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398293 3.329254 0.000000 34 H 9.946563 2.562211 1.782545 0.000000 35 H 8.226741 3.061651 4.269408 4.699611 0.000000 36 H 9.963276 2.502439 4.747912 4.521918 1.777485 37 H 9.003332 2.488115 4.909121 4.831505 1.774753 38 H 8.740968 4.038715 2.567895 3.507069 3.450582 39 H 10.467906 4.300903 4.513772 4.670746 3.444596 40 H 13.942981 4.520699 6.127515 4.696288 6.453973 41 H 12.943885 5.785599 6.577217 6.217411 5.484800 42 H 12.000541 4.678443 3.636492 2.534680 6.707171 43 H 6.618992 5.166602 4.632093 5.206459 5.932545 44 H 11.472938 6.864988 4.778287 5.186482 7.124807 45 H 4.587357 6.825845 5.997011 7.006703 6.639182 46 H 4.600729 5.592516 4.467678 5.939445 3.821893 47 H 2.674336 8.951083 7.786584 9.075097 8.138895 48 H 2.673181 8.067927 6.701221 8.300475 6.074031 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963684 4.801170 0.000000 39 H 3.095281 4.632513 2.390030 0.000000 40 H 4.975806 6.201101 5.988400 4.955787 0.000000 41 H 4.460374 6.230054 4.724907 2.501819 4.297649 42 H 6.205317 6.991514 4.582181 5.346311 4.212433 43 H 6.842734 5.655009 6.600569 8.272124 9.365263 44 H 7.148479 8.296890 3.768111 4.599102 6.604733 45 H 7.950816 6.661234 7.481989 9.248871 11.196660 46 H 5.533169 4.945260 4.345721 5.923629 9.468736 47 H 9.688971 8.460654 8.858911 10.691129 13.301295 48 H 7.840287 7.199074 6.449436 8.003750 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127972 0.000000 43 H 10.431172 7.512970 0.000000 44 H 5.503118 4.168857 9.340946 0.000000 45 H 11.600624 9.310417 2.267109 10.392849 0.000000 46 H 8.400493 8.022491 4.774036 7.655103 4.295394 47 H 13.147672 11.271133 4.702800 11.667575 2.461275 48 H 10.446559 10.255654 6.322295 9.330533 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894075 0.0617403 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731226055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000743 -0.000003216 -0.000001893 2 9 0.000000490 -0.000002424 -0.000000130 3 9 -0.000000376 0.000001269 0.000000573 4 8 -0.000000251 0.000001450 0.000000637 5 7 0.000000036 -0.000001096 0.000003103 6 7 0.000000013 -0.000000278 -0.000001468 7 7 -0.000000232 0.000000336 0.000003942 8 7 -0.000000182 -0.000001348 0.000005374 9 7 -0.000000545 0.000002727 -0.000001069 10 6 -0.000000106 0.000000024 0.000000320 11 6 0.000000207 -0.000000461 -0.000001555 12 6 0.000000231 -0.000001391 0.000001431 13 6 -0.000000205 0.000000322 0.000000379 14 6 -0.000000069 0.000001031 -0.000002729 15 6 0.000000390 -0.000000959 -0.000001856 16 6 0.000000307 -0.000000845 0.000000100 17 6 -0.000000439 0.000001921 0.000000648 18 6 0.000000458 -0.000001115 -0.000001540 19 6 -0.000000020 -0.000000604 0.000000115 20 6 -0.000000467 0.000002262 0.000000693 21 6 0.000000140 -0.000001963 0.000003869 22 6 0.000000669 -0.000002731 -0.000001981 23 6 -0.000000137 0.000000973 0.000000682 24 6 0.000000140 -0.000000336 -0.000001562 25 6 -0.000000162 -0.000000042 0.000005185 26 6 0.000000357 -0.000001110 -0.000002015 27 6 -0.000000194 0.000001350 -0.000001118 28 6 0.000000123 -0.000000380 -0.000001838 29 6 -0.000000421 0.000002095 -0.000000884 30 6 -0.000000169 0.000001269 -0.000001318 31 6 -0.000000254 0.000002137 -0.000001240 32 1 0.000000391 -0.000001458 -0.000001899 33 1 0.000000179 -0.000001418 0.000001601 34 1 0.000000448 -0.000002583 0.000001030 35 1 -0.000000257 0.000002001 -0.000002408 36 1 -0.000000123 0.000001474 -0.000002685 37 1 0.000000123 0.000000663 -0.000004046 38 1 -0.000000424 0.000001548 0.000001879 39 1 -0.000000639 0.000002905 0.000000838 40 1 0.000000357 -0.000001601 0.000000100 41 1 -0.000000774 0.000003483 0.000000981 42 1 0.000000380 -0.000003140 0.000003451 43 1 0.000000889 -0.000003733 -0.000002091 44 1 -0.000000629 0.000001046 0.000006228 45 1 0.000000641 -0.000002387 -0.000002392 46 1 -0.000000326 0.000001947 -0.000000755 47 1 0.000000341 -0.000000989 -0.000002143 48 1 -0.000000654 0.000003374 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000041 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 16 17 18 23 DE= -4.64D-11 DEPred=-5.29D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.40D-04 DXMaxT set to 8.13D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00091 0.00276 0.00377 0.00453 0.00548 Eigenvalues --- 0.00751 0.00938 0.01279 0.01403 0.01476 Eigenvalues --- 0.01544 0.01801 0.01894 0.02085 0.02097 Eigenvalues --- 0.02104 0.02148 0.02152 0.02180 0.02186 Eigenvalues --- 0.02190 0.02198 0.02206 0.02213 0.02222 Eigenvalues --- 0.02237 0.02260 0.02273 0.02283 0.02301 Eigenvalues --- 0.02465 0.02500 0.02522 0.02803 0.04044 Eigenvalues --- 0.04869 0.05134 0.05253 0.05641 0.05670 Eigenvalues --- 0.05715 0.05806 0.06719 0.07001 0.07087 Eigenvalues --- 0.07745 0.08468 0.08644 0.09243 0.12438 Eigenvalues --- 0.14643 0.15027 0.15920 0.15947 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16024 0.16040 0.16152 0.16399 0.17147 Eigenvalues --- 0.17432 0.19343 0.20319 0.21105 0.22037 Eigenvalues --- 0.22511 0.22724 0.23421 0.23962 0.24087 Eigenvalues --- 0.24300 0.24361 0.24888 0.24991 0.25042 Eigenvalues --- 0.25284 0.25437 0.25979 0.26649 0.27677 Eigenvalues --- 0.28277 0.28712 0.29457 0.30806 0.31433 Eigenvalues --- 0.32545 0.33689 0.33903 0.34271 0.34537 Eigenvalues --- 0.34574 0.34590 0.34715 0.34902 0.35135 Eigenvalues --- 0.35473 0.35489 0.35540 0.35609 0.35650 Eigenvalues --- 0.35690 0.35720 0.35910 0.36122 0.36425 Eigenvalues --- 0.37049 0.39935 0.40552 0.41914 0.42685 Eigenvalues --- 0.43045 0.43387 0.44303 0.45783 0.46029 Eigenvalues --- 0.46732 0.46951 0.47265 0.47522 0.47614 Eigenvalues --- 0.48042 0.49071 0.49754 0.50609 0.52566 Eigenvalues --- 0.53106 0.53479 0.54788 0.56785 0.61006 Eigenvalues --- 0.65442 0.67334 1.30469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.26501708D-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=F Rises=F RFO-DIIS coefs: 0.86550 0.13450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.058109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550706 2.613047 2 9 0 -3.555458 -0.924289 1.740451 3 9 0 -6.938799 -0.986706 -1.491137 4 8 0 -0.783504 0.306816 -1.221868 5 7 0 -2.203784 2.004647 0.784489 6 7 0 1.569205 -1.036958 0.238666 7 7 0 -1.994669 2.742604 -0.325304 8 7 0 -3.829728 3.466288 0.764815 9 7 0 8.696819 0.780402 -1.731147 10 6 0 -1.506663 -0.179497 -0.116716 11 6 0 -0.867567 -1.537870 0.290945 12 6 0 -1.387736 0.834059 1.046907 13 6 0 -2.976276 -0.397511 -0.489789 14 6 0 -0.783453 -2.491126 -0.903813 15 6 0 0.498720 -1.349545 0.899590 16 6 0 -3.934628 -0.764332 0.453196 17 6 0 -3.420327 -0.237585 -1.803042 18 6 0 2.669097 -0.932663 1.066649 19 6 0 -5.270063 -0.968426 0.152987 20 6 0 -4.752099 -0.433362 -2.158062 21 6 0 -3.306609 2.438578 1.412936 22 6 0 2.416189 -1.173741 2.389663 23 6 0 -5.651864 -0.795513 -1.168834 24 6 0 3.973883 -0.574164 0.479467 25 6 0 -2.993499 3.608021 -0.292580 26 6 0 5.158060 -0.666362 1.223138 27 6 0 4.034257 -0.132031 -0.848416 28 6 0 6.375314 -0.316829 0.660586 29 6 0 5.247067 0.218510 -1.422340 30 6 0 6.420957 0.127785 -0.666389 31 6 0 7.681617 0.489269 -1.256097 32 1 0 -1.519499 -1.969445 1.057601 33 1 0 -0.343405 1.144270 1.131736 34 1 0 -1.718783 0.407352 1.993567 35 1 0 -0.125086 -2.073237 -1.666100 36 1 0 -1.773496 -2.650964 -1.336812 37 1 0 -0.383537 -3.455383 -0.583222 38 1 0 -1.026489 1.241696 -1.341719 39 1 0 -2.695111 0.039267 -2.559142 40 1 0 -5.980300 -1.248894 0.920514 41 1 0 -5.093701 -0.310227 -3.178588 42 1 0 -3.674666 1.985516 2.323007 43 1 0 3.095480 -1.143398 3.228635 44 1 0 -3.115060 4.364803 -1.054152 45 1 0 5.135328 -1.024894 2.246412 46 1 0 3.117394 -0.064879 -1.421929 47 1 0 7.289523 -0.391373 1.238458 48 1 0 5.290735 0.562845 -2.449483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531293 4.239656 6.295503 0.000000 5 N 4.975462 3.364455 6.045414 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876960 7 N 5.885794 4.488821 6.301693 2.864230 1.349055 8 N 7.044978 4.506025 5.880884 4.817536 2.186429 9 N 9.345262 12.848200 15.736988 9.505796 11.253904 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569773 2.876075 6.369548 2.406329 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138976 6.363687 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260924 9.942678 4.323664 5.696699 19 C 6.536530 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144161 4.593081 21 C 5.820153 3.387930 5.775726 4.225241 1.341441 22 C 1.715290 6.012011 10.129728 5.047102 5.832915 23 C 7.480434 3.588236 1.340386 4.991881 4.852383 24 C 3.981070 7.642228 11.096851 5.128684 6.701260 25 C 7.009099 4.999084 6.173608 4.079903 2.086752 26 C 4.698521 8.732671 12.401770 6.498255 7.843689 27 C 4.972873 8.058144 11.025041 4.852100 6.793007 28 C 6.073787 10.007764 13.503490 7.428407 8.888505 29 C 6.290301 9.423041 12.245514 6.034548 7.973429 30 C 6.755979 10.316424 13.431506 7.228061 8.945044 31 C 8.189680 11.715345 14.696608 8.467156 10.206935 32 H 2.789427 2.388256 6.068826 3.304396 4.041812 33 H 3.266475 3.868690 7.410786 2.536625 2.078904 34 H 3.217340 2.282698 6.429239 3.350206 2.061176 35 H 4.400415 4.969117 6.902017 2.509085 5.191870 36 H 4.818659 3.953017 5.428989 3.121179 5.134178 37 H 3.891864 4.676214 7.063295 3.836924 5.915730 38 H 5.159594 4.537284 6.320087 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909474 40 H 6.953985 2.580217 2.608356 5.832386 4.986592 41 H 8.325986 5.190395 2.590270 4.773604 5.423674 42 H 5.677662 2.969941 5.834069 4.872678 2.128590 43 H 2.451437 6.818921 11.089975 6.079195 6.630705 44 H 7.964970 5.998188 6.591706 4.683112 3.127517 45 H 4.424201 8.706084 12.639433 6.988204 8.073284 46 H 4.904727 7.434123 10.098592 3.923670 6.120961 47 H 6.774718 10.869665 14.500008 8.468437 9.801525 48 H 7.116439 9.900619 12.364507 6.202336 8.288860 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614843 10.960591 13.052133 0.000000 10 C 3.212865 2.969905 4.411970 10.374914 0.000000 11 C 2.488272 4.469069 5.834428 10.046925 1.555573 12 C 3.591303 2.427730 3.601601 10.460340 1.547726 13 C 4.647680 3.294075 4.151067 11.797864 1.531821 14 C 2.992467 5.403115 6.896006 10.062948 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534452 16 C 5.514755 4.082659 4.243378 12.911662 2.561610 17 C 5.450045 3.619080 4.525503 12.160045 2.551309 18 C 1.380651 6.098839 7.853445 6.862629 4.405064 19 C 6.840148 4.972797 4.702722 14.201484 3.854650 20 C 6.787305 4.587939 4.959965 13.510324 3.842446 21 C 6.101789 2.198885 1.322839 12.518670 3.526182 22 C 2.315789 6.493418 7.948678 7.761833 4.760171 23 C 7.360923 5.157993 5.022164 14.445913 4.320777 24 C 2.460618 6.875480 8.792213 5.387744 5.526987 25 C 6.532711 1.321998 1.355526 12.113151 4.072702 26 C 3.739841 8.073429 9.902989 4.831535 6.815481 27 C 2.842028 6.699637 8.797311 4.832311 5.589226 28 C 4.878041 8.965976 10.884195 3.509087 7.921403 29 C 4.226324 7.747083 9.885339 3.508827 6.890279 30 C 5.071021 8.819092 10.875223 2.595990 7.952592 31 C 6.474973 9.978698 12.060588 1.158044 9.282776 32 H 3.328705 4.933723 5.913551 10.941294 2.140817 33 H 3.035359 2.721086 4.204860 9.489686 2.159667 34 H 3.997071 3.302526 3.914461 11.067856 2.200609 35 H 2.751841 5.337172 7.093663 9.272189 2.809911 36 H 4.032467 5.492053 6.787172 11.025301 2.769112 37 H 3.215194 6.409159 7.848756 10.085259 3.494348 38 H 3.798356 2.055042 4.152643 9.742031 1.936747 39 H 5.212521 3.576127 4.907191 11.446000 2.725016 40 H 7.583195 5.776623 5.184800 15.052148 4.715175 41 H 7.523302 5.202405 5.604474 13.909098 4.717944 42 H 6.401407 3.226317 2.155155 13.074482 3.916601 43 H 3.358685 7.324009 8.676296 7.724988 5.770633 44 H 7.265861 2.101910 2.150981 12.362311 4.910845 45 H 4.092484 8.464315 10.135979 5.635981 7.100361 46 H 2.469697 5.934454 8.094041 5.651557 4.806103 47 H 5.842808 9.922872 11.778948 3.488852 8.902487 48 H 4.861616 7.895607 10.096759 3.487799 7.224784 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424883 5.880402 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854392 5.829367 20 C 4.723045 4.816338 2.436794 4.643026 6.144894 21 C 4.797909 2.527950 3.431164 6.002968 5.393879 22 C 3.914110 4.506008 6.162180 4.777048 2.434731 23 C 5.056832 5.074229 2.788957 5.162051 6.512681 24 C 4.940031 5.572436 7.019642 5.312292 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159277 6.717870 8.317080 6.569266 4.720262 27 C 5.225170 5.824397 7.024719 5.364581 4.127698 28 C 7.354379 7.857400 9.422426 7.643484 5.971430 29 C 6.588548 7.106103 8.298946 6.631604 5.513344 30 C 7.537471 8.025578 9.413560 7.669327 6.301404 31 C 8.921388 9.363540 10.722140 8.981329 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203668 3.033281 35 H 2.160537 4.172177 3.510135 1.090486 2.737815 36 H 2.170087 4.239848 2.691130 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722437 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735006 3.917207 2.133553 3.577351 4.908378 40 H 5.159448 5.044433 3.426071 5.646107 6.479835 41 H 5.604014 5.735710 3.423558 5.339398 6.999063 42 H 4.941996 2.860827 3.752118 6.229912 5.528643 43 H 4.948876 5.363721 7.158858 5.825771 3.494297 44 H 6.457713 4.456933 4.797646 7.243118 7.037775 45 H 6.334173 6.888025 8.583620 6.863360 4.839160 46 H 4.580780 5.215308 6.173520 4.622956 3.727904 47 H 8.291583 8.765455 10.410259 8.612271 6.866435 48 H 7.060285 7.543228 8.550214 6.972202 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185367 6.869807 4.129201 4.805154 22 C 6.652098 7.247074 1.368373 8.007706 8.521403 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910841 7.745804 1.475049 9.258109 9.116970 25 C 4.534244 4.153596 7.384464 5.130803 4.785966 26 C 9.125755 9.106610 2.508055 10.487241 10.473684 27 C 8.099206 7.516201 2.484381 9.395358 8.888533 28 C 10.321733 10.101006 3.778912 11.674632 11.479445 29 C 9.422693 8.687732 3.763801 10.700491 10.047365 30 C 10.454066 9.913443 4.266664 11.770854 11.286148 31 C 11.808063 11.139148 5.704594 13.109402 12.500483 32 H 2.765945 3.846526 4.315013 3.985862 4.811417 33 H 4.123113 4.471006 3.659652 5.449165 5.722611 34 H 2.942032 4.210159 4.680632 4.229904 5.209973 35 H 4.551622 3.774518 4.071399 5.567807 4.933605 36 H 3.381421 2.958686 5.335337 4.156491 3.803194 37 H 4.574513 4.589584 4.290078 5.532188 5.540493 38 H 3.962719 2.851587 4.917868 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335481 4.693735 7.094895 3.997506 5.204979 43 H 7.567640 8.282150 2.213683 8.914737 9.544902 44 H 5.408495 4.672901 8.125110 5.877462 5.188535 45 H 9.249196 9.498272 2.735442 10.614037 10.840226 46 H 7.330508 6.551097 2.673395 8.581736 7.912433 47 H 11.257766 11.134418 4.655196 12.619605 12.511545 48 H 9.761879 8.771612 4.633866 10.983993 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756585 8.826066 0.000000 24 C 7.934327 2.536681 9.768362 0.000000 25 C 2.091511 7.702234 5.217838 8.162790 0.000000 26 C 9.018166 3.022593 11.072158 1.401365 9.328219 27 C 8.100004 3.766757 9.714104 1.400856 7.980370 28 C 10.094451 4.404392 12.174930 2.421961 10.202334 29 C 9.280780 4.948090 10.948936 2.422024 8.981764 30 C 10.212194 5.203036 12.118495 2.791754 10.044091 31 C 11.474522 6.616789 13.395521 4.229700 11.163023 32 H 4.769769 4.230505 4.838550 5.697218 5.924845 33 H 3.245750 3.817187 6.102059 4.692275 3.888669 34 H 2.642764 4.444632 5.188139 5.971794 4.134688 35 H 6.321316 4.869947 5.694306 4.863356 6.510840 36 H 5.984563 5.798471 4.302633 6.375291 6.461712 37 H 6.875156 4.677862 5.930693 5.330838 7.535784 38 H 3.770888 5.622240 5.057094 5.622970 3.251048 39 H 4.680601 7.217163 3.372270 7.354245 4.238200 40 H 4.581326 8.524381 2.163053 9.986768 5.829425 41 H 5.641961 9.388798 2.141532 9.781212 5.300241 42 H 1.081185 6.861768 4.882253 8.273506 3.152428 43 H 7.557385 1.079922 9.796672 2.941691 8.488263 44 H 3.135851 8.551611 5.751294 8.774879 1.080504 45 H 9.162785 2.726975 11.317245 2.161991 9.694752 46 H 7.454635 4.031066 8.803282 2.146683 7.218631 47 H 10.968915 5.068210 13.169581 3.406310 11.139110 48 H 9.609942 5.890338 11.100706 3.406705 9.085916 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152495 8.075693 7.531512 8.391743 33 H 5.792483 4.971305 6.891877 6.215602 7.072700 34 H 7.002671 6.439354 8.235028 7.760616 8.567899 35 H 6.183739 4.662299 7.124159 5.845644 6.978152 36 H 7.651043 6.349295 8.708667 7.584820 8.678708 37 H 6.461491 5.534609 7.555107 6.775345 7.690718 38 H 6.961884 5.267033 7.824635 6.356958 7.560511 39 H 8.745047 6.945525 9.631514 8.025125 9.310910 40 H 11.157687 10.230731 12.393445 11.562699 12.577944 41 H 11.162466 9.422372 12.094528 10.502165 11.793657 42 H 9.287584 8.600548 10.443492 9.836018 10.691550 43 H 2.916131 4.304243 4.246810 5.302423 5.276923 44 H 9.947019 8.448467 10.720317 9.340904 10.442141 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398318 3.329251 0.000000 34 H 9.946585 2.562208 1.782545 0.000000 35 H 8.226734 3.061651 4.269414 4.699613 0.000000 36 H 9.963269 2.502438 4.747914 4.521915 1.777485 37 H 9.003318 2.488116 4.909124 4.831506 1.774753 38 H 8.740972 4.038715 2.567893 3.507069 3.450584 39 H 10.467899 4.300908 4.513771 4.670745 3.444593 40 H 13.942984 4.520700 6.127515 4.696287 6.453963 41 H 12.943876 5.785605 6.577216 6.217409 5.484793 42 H 12.000579 4.678431 3.636499 2.534681 6.707158 43 H 6.618993 5.166602 4.632099 5.206472 5.932544 44 H 11.472958 6.864985 4.778286 5.186482 7.124801 45 H 4.587357 6.825846 5.997023 7.006719 6.639182 46 H 4.600729 5.592514 4.467703 5.939464 3.821884 47 H 2.674336 8.951083 7.786602 9.075116 8.138891 48 H 2.673181 8.067925 6.701247 8.300496 6.074022 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963691 4.801172 0.000000 39 H 3.095288 4.632517 2.390032 0.000000 40 H 4.975793 6.201094 5.988403 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205294 6.991500 4.582174 5.346288 4.212403 43 H 6.842733 5.655005 6.600563 8.272122 9.365273 44 H 7.148474 8.296885 3.768106 4.599088 6.604733 45 H 7.950814 6.661229 7.481985 9.248868 11.196668 46 H 5.533162 4.945246 4.345727 5.923623 9.468736 47 H 9.688967 8.460645 8.858910 10.691124 13.301302 48 H 7.840279 7.199059 6.449442 8.003743 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127940 0.000000 43 H 10.431173 7.512998 0.000000 44 H 5.503104 4.168857 9.340950 0.000000 45 H 11.600621 9.310447 2.267110 10.392857 0.000000 46 H 8.400484 8.022515 4.774037 7.655118 4.295394 47 H 13.147666 11.271170 4.702801 11.667588 2.461275 48 H 10.446548 10.255685 6.322297 9.330554 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731931560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3358 1641. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000003145 -0.000001925 2 9 0.000000487 -0.000002399 -0.000000076 3 9 -0.000000310 0.000001283 0.000000596 4 8 -0.000000323 0.000001365 0.000000600 5 7 0.000000065 -0.000001073 0.000003166 6 7 -0.000000096 -0.000000327 -0.000001330 7 7 -0.000000352 0.000000150 0.000003738 8 7 -0.000000001 -0.000001239 0.000005372 9 7 -0.000000539 0.000002758 -0.000001057 10 6 0.000000109 -0.000000054 0.000000350 11 6 0.000000201 -0.000000346 -0.000001511 12 6 0.000000240 -0.000001443 0.000001444 13 6 -0.000000143 0.000000346 0.000000372 14 6 -0.000000056 0.000000979 -0.000002772 15 6 0.000000518 -0.000001050 -0.000001929 16 6 0.000000261 -0.000000921 0.000000234 17 6 -0.000000556 0.000001936 0.000000491 18 6 0.000000369 -0.000001042 -0.000001661 19 6 -0.000000107 -0.000000585 0.000000003 20 6 -0.000000489 0.000002239 0.000000741 21 6 0.000000124 -0.000001885 0.000003816 22 6 0.000000745 -0.000002806 -0.000001954 23 6 -0.000000123 0.000000994 0.000000658 24 6 0.000000181 -0.000000368 -0.000001525 25 6 -0.000000314 0.000000056 0.000005391 26 6 0.000000421 -0.000001095 -0.000002041 27 6 -0.000000153 0.000001401 -0.000001228 28 6 0.000000081 -0.000000352 -0.000001930 29 6 -0.000000311 0.000002071 -0.000000786 30 6 -0.000000075 0.000001326 -0.000001389 31 6 -0.000000472 0.000002046 -0.000001156 32 1 0.000000392 -0.000001464 -0.000001917 33 1 0.000000163 -0.000001406 0.000001601 34 1 0.000000432 -0.000002591 0.000001027 35 1 -0.000000253 0.000002009 -0.000002396 36 1 -0.000000144 0.000001459 -0.000002693 37 1 0.000000126 0.000000674 -0.000004057 38 1 -0.000000449 0.000001562 0.000001884 39 1 -0.000000582 0.000002913 0.000000838 40 1 0.000000376 -0.000001595 0.000000113 41 1 -0.000000757 0.000003476 0.000000997 42 1 0.000000403 -0.000003113 0.000003458 43 1 0.000000945 -0.000003711 -0.000002034 44 1 -0.000000615 0.000001023 0.000006240 45 1 0.000000628 -0.000002409 -0.000002359 46 1 -0.000000325 0.000001964 -0.000000739 47 1 0.000000326 -0.000001008 -0.000002139 48 1 -0.000000678 0.000003396 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001708 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 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 16 17 18 24 DE= -2.36D-11 DEPred=-6.06D-12 R= 3.90D+00 Trust test= 3.90D+00 RLast= 4.45D-05 DXMaxT set to 8.13D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00108 0.00271 0.00413 0.00482 0.00550 Eigenvalues --- 0.00751 0.00934 0.01261 0.01406 0.01467 Eigenvalues --- 0.01538 0.01804 0.01876 0.02088 0.02097 Eigenvalues --- 0.02101 0.02148 0.02153 0.02181 0.02187 Eigenvalues --- 0.02188 0.02198 0.02206 0.02212 0.02219 Eigenvalues --- 0.02237 0.02260 0.02272 0.02282 0.02302 Eigenvalues --- 0.02479 0.02497 0.02511 0.02799 0.04046 Eigenvalues --- 0.04870 0.05118 0.05254 0.05642 0.05667 Eigenvalues --- 0.05715 0.05806 0.06711 0.06919 0.06999 Eigenvalues --- 0.07718 0.08443 0.08633 0.09234 0.12405 Eigenvalues --- 0.14550 0.14982 0.15932 0.15944 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16024 0.16034 0.16148 0.16412 0.17137 Eigenvalues --- 0.17374 0.19295 0.20340 0.21032 0.22043 Eigenvalues --- 0.22508 0.22730 0.23403 0.23950 0.24077 Eigenvalues --- 0.24309 0.24369 0.24886 0.24972 0.25009 Eigenvalues --- 0.25305 0.25466 0.25970 0.26634 0.27683 Eigenvalues --- 0.28256 0.28688 0.29458 0.30744 0.31435 Eigenvalues --- 0.32588 0.33690 0.33913 0.34303 0.34539 Eigenvalues --- 0.34575 0.34593 0.34687 0.34907 0.35093 Eigenvalues --- 0.35473 0.35491 0.35525 0.35606 0.35650 Eigenvalues --- 0.35683 0.35718 0.35904 0.36126 0.36429 Eigenvalues --- 0.37038 0.39832 0.40472 0.41919 0.42671 Eigenvalues --- 0.42959 0.43369 0.44282 0.45761 0.45979 Eigenvalues --- 0.46730 0.46884 0.47237 0.47500 0.47620 Eigenvalues --- 0.48013 0.49076 0.49701 0.50444 0.52563 Eigenvalues --- 0.53085 0.53456 0.54772 0.56748 0.60845 Eigenvalues --- 0.65427 0.67049 1.30326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.60032298D-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= 1.08029049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13833 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00001 -0.00001 3.12660 D5 -2.90006 0.00000 0.00000 -0.00000 -0.00000 -2.90006 D6 -0.82120 -0.00000 0.00000 0.00000 0.00000 -0.82120 D7 1.30089 0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00001 0.00001 -1.01989 D11 1.05743 0.00000 0.00000 0.00001 0.00001 1.05745 D12 3.12680 0.00000 0.00000 0.00001 0.00001 3.12681 D13 1.96644 0.00000 0.00000 0.00002 0.00002 1.96646 D14 -2.23941 0.00000 0.00000 0.00002 0.00002 -2.23939 D15 -0.17005 0.00000 0.00000 0.00002 0.00002 -0.17003 D16 -0.01984 -0.00000 0.00000 0.00000 0.00000 -0.01984 D17 3.12892 0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 -0.00001 -0.00001 -3.01907 D19 0.12971 -0.00000 0.00000 -0.00001 -0.00001 0.12969 D20 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 0.00001 0.00001 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 0.00000 0.00000 0.00001 0.00001 -0.92873 D31 1.22458 0.00000 0.00000 0.00001 0.00001 1.22459 D32 -3.00909 0.00000 0.00000 0.00001 0.00001 -3.00908 D33 -2.99482 0.00000 0.00000 0.00001 0.00001 -2.99481 D34 -0.84150 0.00000 0.00000 0.00001 0.00001 -0.84149 D35 1.20801 0.00000 0.00000 0.00001 0.00001 1.20802 D36 1.16520 -0.00000 0.00000 0.00001 0.00001 1.16522 D37 -2.96467 0.00000 0.00000 0.00001 0.00001 -2.96466 D38 -0.91515 -0.00000 0.00000 0.00001 0.00001 -0.91514 D39 1.29056 -0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 -0.00000 -0.00000 -2.90113 D42 -2.94488 -0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 -0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 -0.00000 0.00000 -0.00000 -0.00000 -0.85338 D45 -0.83209 0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 -0.00000 -0.00000 -2.91252 D47 1.25941 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00001 0.00001 -3.12663 D87 3.13890 -0.00000 0.00000 -0.00001 -0.00001 3.13889 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95712 0.00000 0.00000 0.00007 0.00007 -2.95705 D90 0.18454 0.00000 0.00000 0.00007 0.00007 0.18461 D91 0.19263 0.00000 0.00000 0.00007 0.00007 0.19271 D92 -2.94889 0.00000 0.00000 0.00007 0.00007 -2.94881 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00001 0.00001 0.02110 D103 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13517 D106 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12436 0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.276924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757805 -1.550721 2.613044 2 9 0 -3.555449 -0.924261 1.740464 3 9 0 -6.938815 -0.986704 -1.491096 4 8 0 -0.783511 0.306782 -1.221896 5 7 0 -2.203761 2.004649 0.784454 6 7 0 1.569200 -1.036971 0.238664 7 7 0 -1.994658 2.742586 -0.325354 8 7 0 -3.829678 3.466319 0.764796 9 7 0 8.696808 0.780462 -1.731110 10 6 0 -1.506663 -0.179513 -0.116731 11 6 0 -0.867571 -1.537884 0.290941 12 6 0 -1.387719 0.834057 1.046878 13 6 0 -2.976280 -0.397522 -0.489789 14 6 0 -0.783461 -2.491150 -0.903809 15 6 0 0.498715 -1.349559 0.899586 16 6 0 -3.934628 -0.764321 0.453210 17 6 0 -3.420341 -0.237614 -1.803041 18 6 0 2.669091 -0.932672 1.066649 19 6 0 -5.270067 -0.968410 0.153015 20 6 0 -4.752116 -0.433387 -2.158047 21 6 0 -3.306563 2.438609 1.412920 22 6 0 2.416182 -1.173753 2.389662 23 6 0 -5.651876 -0.795516 -1.168806 24 6 0 3.973876 -0.574164 0.479472 25 6 0 -2.993472 3.608020 -0.292620 26 6 0 5.158060 -0.666435 1.223122 27 6 0 4.034241 -0.131945 -0.848383 28 6 0 6.375313 -0.316886 0.660578 29 6 0 5.247050 0.218612 -1.422299 30 6 0 6.420948 0.127816 -0.666368 31 6 0 7.681607 0.489317 -1.256067 32 1 0 -1.519505 -1.969452 1.057600 33 1 0 -0.343385 1.144261 1.131695 34 1 0 -1.718762 0.407364 1.993546 35 1 0 -0.125093 -2.073269 -1.666100 36 1 0 -1.773505 -2.650988 -1.336808 37 1 0 -0.383548 -3.455406 -0.583212 38 1 0 -1.026491 1.241661 -1.341756 39 1 0 -2.695128 0.039220 -2.559150 40 1 0 -5.980298 -1.248860 0.920552 41 1 0 -5.093726 -0.310267 -3.178572 42 1 0 -3.674607 1.985566 2.323006 43 1 0 3.095472 -1.143402 3.228635 44 1 0 -3.115037 4.364793 -1.054201 45 1 0 5.135334 -1.025039 2.246370 46 1 0 3.117372 -0.064737 -1.421880 47 1 0 7.289528 -0.391488 1.238433 48 1 0 5.290712 0.563016 -2.449419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444997 0.000000 3 F 8.740712 4.679108 0.000000 4 O 4.531306 4.239657 6.295502 0.000000 5 N 4.975466 3.364451 6.045417 2.987525 0.000000 6 N 2.561247 5.341360 8.682218 3.078011 4.876942 7 N 5.885806 4.488813 6.301686 2.864229 1.349055 8 N 7.044977 4.506032 5.880917 4.817547 2.186429 9 N 9.345259 12.848179 15.737001 9.505794 11.253848 10 C 3.802591 2.863799 5.661158 1.407417 2.463462 11 C 2.834463 3.114857 6.351335 2.387160 3.818180 12 C 3.569778 2.876073 6.369548 2.406330 1.450888 13 C 4.990073 2.363666 4.129338 2.416664 2.826820 14 C 3.953248 4.138990 6.363698 2.815955 5.007963 15 C 1.744572 4.162235 7.820734 2.981318 4.308984 16 C 5.225153 1.351436 3.585376 3.725961 3.282197 17 C 6.219562 3.611948 3.610832 2.754445 3.633585 18 C 2.535022 6.260910 9.942678 4.323672 5.696681 19 C 6.536518 2.337062 2.342681 4.862683 4.317410 20 C 7.373668 4.107476 2.352155 4.144160 4.593087 21 C 5.820149 3.387938 5.775754 4.225250 1.341441 22 C 1.715290 6.011995 10.129721 5.047115 5.832907 23 C 7.480424 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642212 11.096853 5.128688 6.701230 25 C 7.009106 4.999082 6.173619 4.079909 2.086751 26 C 4.698521 8.732661 12.401772 6.498271 7.843693 27 C 4.972870 8.058119 11.025047 4.852085 6.792927 28 C 6.073786 10.007751 13.503495 7.428420 8.888497 29 C 6.290299 9.423015 12.245523 6.034534 7.973347 30 C 6.755977 10.316404 13.431515 7.228061 8.944997 31 C 8.189677 11.715324 14.696619 8.467154 10.206882 32 H 2.789424 2.388261 6.068819 3.304395 4.041818 33 H 3.266487 3.868687 7.410786 2.536627 2.078904 34 H 3.217337 2.282694 6.429238 3.350206 2.061176 35 H 4.400414 4.969129 6.902033 2.509077 5.191867 36 H 4.818656 3.953038 5.429003 3.121169 5.134182 37 H 3.891859 4.676229 7.063305 3.836918 5.915732 38 H 5.159608 4.537282 6.320086 0.973348 2.547329 39 H 6.418898 4.489447 4.494680 2.348216 3.909481 40 H 6.953969 2.580216 2.608357 5.832385 4.986590 41 H 8.325981 5.190396 2.590270 4.773604 5.423681 42 H 5.677651 2.969958 5.834108 4.872688 2.128590 43 H 2.451438 6.818902 11.089966 6.079208 6.630695 44 H 7.964980 5.998184 6.591713 4.683118 3.127516 45 H 4.424201 8.706078 12.639430 6.988229 8.073321 46 H 4.904724 7.434093 10.098600 3.923634 6.120843 47 H 6.774717 10.869656 14.500013 8.468457 9.801536 48 H 7.116436 9.900590 12.364520 6.202310 8.288749 6 7 8 9 10 6 N 0.000000 7 N 5.225346 0.000000 8 N 7.050129 2.253778 0.000000 9 N 7.614845 10.960544 13.052058 0.000000 10 C 3.212860 2.969903 4.411981 10.374902 0.000000 11 C 2.488273 4.469068 5.834437 10.046929 1.555573 12 C 3.591285 2.427731 3.601602 10.460295 1.547726 13 C 4.647680 3.294071 4.151089 11.797861 1.531821 14 C 2.992473 5.403110 6.896022 10.062970 2.546798 15 C 1.296329 4.946012 6.476561 8.869402 2.534452 16 C 5.514752 4.082651 4.243396 12.911653 2.561610 17 C 5.450050 3.619078 4.525534 12.160055 2.551310 18 C 1.380651 6.098831 7.853422 6.862628 4.405060 19 C 6.840146 4.972789 4.702745 14.201481 3.854650 20 C 6.787310 4.587935 4.960001 13.510340 3.842446 21 C 6.101770 2.198885 1.322839 12.518598 3.526193 22 C 2.315790 6.493422 7.948662 7.761828 4.760172 23 C 7.360925 5.157986 5.022196 14.445921 4.320777 24 C 2.460619 6.875461 8.792176 5.387743 5.526980 25 C 6.532700 1.321998 1.355525 12.113091 4.072707 26 C 3.739836 8.073449 9.902987 4.831535 6.815485 27 C 2.842036 6.699560 8.797220 4.832310 5.589204 28 C 4.878038 8.965983 10.884179 3.509086 7.921403 29 C 4.226330 7.747004 9.885241 3.508827 6.890258 30 C 5.071022 8.819055 10.875163 2.595990 7.952582 31 C 6.474974 9.978654 12.060519 1.158044 9.282765 32 H 3.328705 4.933724 5.913564 10.941298 2.140817 33 H 3.035335 2.721091 4.204856 9.489630 2.159667 34 H 3.997050 3.302526 3.914460 11.067808 2.200608 35 H 2.751848 5.337165 7.093675 9.272214 2.809910 36 H 4.032473 5.492047 6.787196 11.025324 2.769112 37 H 3.215203 6.409155 7.848771 10.085292 3.494348 38 H 3.798355 2.055041 4.152652 9.742015 1.936747 39 H 5.212527 3.576128 4.907222 11.446017 2.725015 40 H 7.583191 5.776613 5.184818 15.052140 4.715175 41 H 7.523309 5.202402 5.604513 13.909122 4.717944 42 H 6.401385 3.226317 2.155155 13.074404 3.916614 43 H 3.358685 7.324013 8.676274 7.724978 5.770633 44 H 7.265854 2.101910 2.150981 12.362254 4.910849 45 H 4.092474 8.464369 10.136015 5.635981 7.100372 46 H 2.469713 5.934330 8.093912 5.651556 4.806068 47 H 5.842803 9.922901 11.778954 3.488852 8.902493 48 H 4.861625 7.895491 10.096626 3.487799 7.224755 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902219 3.059926 0.000000 15 C 1.507532 2.889379 3.861649 2.489867 0.000000 16 C 3.167265 3.064963 1.393635 3.841002 4.494027 17 C 3.548534 3.660883 1.395490 3.583319 4.888723 18 C 3.670965 4.424865 5.880400 4.269856 2.216357 19 C 4.441316 4.372699 2.449605 4.854405 5.829364 20 C 4.723044 4.816339 2.436794 4.643030 6.144894 21 C 4.797918 2.527951 3.431185 6.002983 5.393873 22 C 3.914111 4.506000 6.162177 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162061 6.512679 24 C 4.940032 5.572409 7.019640 5.312302 3.585314 25 C 5.598243 3.473840 4.010429 6.515948 6.180155 26 C 6.159272 6.717870 8.317083 6.569254 4.720258 27 C 5.225179 5.824331 7.024709 5.364623 4.127703 28 C 7.354376 7.857390 9.422428 7.643479 5.971428 29 C 6.588556 7.106038 8.298938 6.631645 5.513348 30 C 7.537474 8.025539 9.413557 7.669346 6.301404 31 C 8.921391 9.363497 10.722137 8.981349 7.721544 32 H 1.095004 2.806625 2.643400 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189649 2.642375 34 H 2.721650 1.089879 2.897610 4.203670 3.033271 35 H 2.160537 4.172172 3.510143 1.090486 2.737817 36 H 2.170088 4.239850 2.691137 1.092347 3.443567 37 H 2.162247 4.697344 4.010192 1.092017 2.722438 38 H 3.227511 2.449939 2.685973 3.766264 3.750239 39 H 3.735002 3.917208 2.133553 3.577346 4.908381 40 H 5.159450 5.044431 3.426071 5.646123 6.479830 41 H 5.604012 5.735712 3.423558 5.339400 6.999065 42 H 4.942008 2.860827 3.752144 6.229932 5.528635 43 H 4.948877 5.363713 7.158854 5.825774 3.494298 44 H 6.457717 4.456934 4.797652 7.243123 7.037778 45 H 6.334160 6.888051 8.583626 6.863326 4.839150 46 H 4.580796 5.215213 6.173503 4.623027 3.727914 47 H 8.291577 8.765460 10.410265 8.612255 6.866431 48 H 7.060298 7.543142 8.550202 6.972261 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634286 6.767526 0.000000 19 C 1.383896 2.789571 7.991635 0.000000 20 C 2.756169 1.392115 8.106927 2.428071 0.000000 21 C 3.402097 4.185394 6.869780 4.129223 4.805184 22 C 6.652087 7.247076 1.368373 8.007695 8.521403 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910833 7.745810 1.475049 9.258103 9.116977 25 C 4.534248 4.153612 7.384451 5.130808 4.785982 26 C 9.125750 9.106619 2.508054 10.487238 10.473692 27 C 8.099192 7.516205 2.484381 9.395351 8.888542 28 C 10.321728 10.101017 3.778911 11.674630 11.479456 29 C 9.422680 8.687737 3.763800 10.700485 10.047376 30 C 10.454057 9.913452 4.266663 11.770850 11.286160 31 C 11.808054 11.139158 5.704593 13.109398 12.500497 32 H 2.765943 3.846518 4.315012 3.985858 4.811408 33 H 4.123112 4.471008 3.659630 5.449164 5.722612 34 H 2.942030 4.210159 4.680607 4.229902 5.209973 35 H 4.551634 3.774524 4.071406 5.567822 4.933616 36 H 3.381439 2.958685 5.335342 4.156511 3.803198 37 H 4.574525 4.589583 4.290085 5.532201 5.540496 38 H 3.962717 2.851588 4.917873 5.012653 4.165621 39 H 3.355049 1.083638 6.547201 3.873173 2.148358 40 H 2.153591 3.872204 8.656399 1.082680 3.413385 41 H 3.839208 2.167391 8.869646 3.400547 1.083203 42 H 3.335510 4.693767 7.094861 3.997540 5.205017 43 H 7.567628 8.282151 2.213682 8.914724 9.544900 44 H 5.408496 4.672914 8.125102 5.877464 5.188549 45 H 9.249194 9.498281 2.735439 10.614033 10.840231 46 H 7.330490 6.551096 2.673396 8.581728 7.912439 47 H 11.257764 11.134430 4.655194 12.619604 12.511556 48 H 9.761863 8.771616 4.633866 10.983987 10.096342 21 22 23 24 25 21 C 0.000000 22 C 6.837617 0.000000 23 C 4.756613 8.826060 0.000000 24 C 7.934287 2.536679 9.768363 0.000000 25 C 2.091511 7.702230 5.217849 8.162764 0.000000 26 C 9.018158 3.022596 11.072160 1.401364 9.328232 27 C 8.099917 3.766751 9.714107 1.400856 7.980286 28 C 10.094429 4.404392 12.174934 2.421960 10.202333 29 C 9.280687 4.948084 10.948942 2.422024 8.981674 30 C 10.212134 5.203032 12.118501 2.791753 10.044043 31 C 11.474455 6.616785 13.395529 4.229699 11.162967 32 H 4.769783 4.230504 4.838543 5.697219 5.924852 33 H 3.245744 3.817182 6.102059 4.692240 3.888669 34 H 2.642763 4.444615 5.188138 5.971762 4.134687 35 H 6.321325 4.869951 5.694321 4.863368 6.510844 36 H 5.984586 5.798472 4.302647 6.375300 6.461721 37 H 6.875170 4.677864 5.930702 5.330853 7.535790 38 H 3.770896 5.622251 5.057093 5.622967 3.251054 39 H 4.680626 7.217170 3.372270 7.354256 4.238219 40 H 4.581344 8.524366 2.163054 9.986759 5.829426 41 H 5.641992 9.388800 2.141532 9.781224 5.300261 42 H 1.081185 6.861739 4.882291 8.273459 3.152428 43 H 7.557359 1.079922 9.796664 2.941687 8.488256 44 H 3.135850 8.551613 5.751302 8.774858 1.080504 45 H 9.162812 2.726982 11.317244 2.161991 9.694802 46 H 7.454514 4.031059 8.803284 2.146684 7.218503 47 H 10.968913 5.068212 13.169586 3.406310 11.139133 48 H 9.609821 5.890330 11.100713 3.406705 9.085787 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152504 8.075689 7.531520 8.391746 33 H 5.792484 4.971219 6.891865 6.215519 7.072650 34 H 7.002663 6.439290 8.235010 7.760552 8.567856 35 H 6.183729 4.662346 7.124156 5.845690 6.978173 36 H 7.651032 6.349335 8.708663 7.584861 8.678727 37 H 6.461472 5.534670 7.555099 6.775405 7.690745 38 H 6.961904 5.266994 7.824648 6.356921 7.560499 39 H 8.745061 6.945534 9.631530 8.025136 9.310924 40 H 11.157679 10.230720 12.393438 11.562689 12.577935 41 H 11.162477 9.422387 12.094544 10.502184 11.793677 42 H 9.287566 8.600460 10.443460 9.835925 10.691484 43 H 2.916136 4.304231 4.246810 5.302410 5.276914 44 H 9.947040 8.448384 10.720324 9.340815 10.442097 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800973 0.000000 33 H 8.398265 3.329258 0.000000 34 H 9.946539 2.562216 1.782545 0.000000 35 H 8.226757 3.061651 4.269404 4.699609 0.000000 36 H 9.963291 2.502437 4.747912 4.521921 1.777485 37 H 9.003349 2.488116 4.909120 4.831508 1.774753 38 H 8.740957 4.038715 2.567895 3.507069 3.450577 39 H 10.467915 4.300899 4.513774 4.670745 3.444594 40 H 13.942976 4.520698 6.127513 4.696284 6.453979 41 H 12.943898 5.785594 6.577219 6.217410 5.484803 42 H 12.000505 4.678449 3.636490 2.534679 6.707172 43 H 6.618984 5.166602 4.632094 5.206455 5.932548 44 H 11.472907 6.864990 4.778287 5.186482 7.124804 45 H 4.587358 6.825832 5.997059 7.006735 6.639150 46 H 4.600729 5.592530 4.467578 5.939377 3.821966 47 H 2.674336 8.951075 7.786609 9.075112 8.138877 48 H 2.673181 8.067939 6.701139 8.300415 6.074087 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963682 4.801167 0.000000 39 H 3.095276 4.632510 2.390034 0.000000 40 H 4.975816 6.201110 5.988401 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297650 42 H 6.205325 6.991520 4.582183 5.346316 4.212434 43 H 6.842735 5.655008 6.600575 8.272128 9.365254 44 H 7.148480 8.296890 3.768112 4.599106 6.604732 45 H 7.950781 6.661176 7.482023 9.248882 11.196659 46 H 5.533228 4.945345 4.345653 5.923626 9.468725 47 H 9.688951 8.460620 8.858935 10.691142 13.301295 48 H 7.840337 7.199144 6.449382 8.003752 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127978 0.000000 43 H 10.431174 7.512961 0.000000 44 H 5.503122 4.168857 9.340949 0.000000 45 H 11.600628 9.310461 2.267132 10.392915 0.000000 46 H 8.400500 8.022400 4.774022 7.654989 4.295394 47 H 13.147682 11.271156 4.702806 11.667620 2.461276 48 H 10.446571 10.255566 6.322280 9.330421 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734136725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000003 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2072. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2072. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000789 -0.000003230 -0.000001962 2 9 0.000000502 -0.000002461 -0.000000197 3 9 -0.000000257 0.000001281 0.000000631 4 8 -0.000000235 0.000001519 0.000000713 5 7 0.000000130 -0.000001251 0.000003051 6 7 0.000000215 -0.000000039 -0.000001646 7 7 -0.000000218 0.000000342 0.000004079 8 7 -0.000000128 -0.000001269 0.000005271 9 7 -0.000000437 0.000002756 -0.000001137 10 6 -0.000000129 0.000000096 0.000000249 11 6 0.000000188 -0.000000547 -0.000001530 12 6 0.000000157 -0.000001379 0.000001523 13 6 -0.000000064 0.000000366 0.000000301 14 6 -0.000000031 0.000000985 -0.000002762 15 6 0.000000255 -0.000001062 -0.000001568 16 6 0.000000053 -0.000000825 0.000000138 17 6 -0.000000413 0.000001899 0.000000667 18 6 0.000000333 -0.000001240 -0.000001743 19 6 0.000000248 -0.000000623 0.000000355 20 6 -0.000000495 0.000002274 0.000000774 21 6 0.000000088 -0.000002085 0.000003955 22 6 0.000000647 -0.000002690 -0.000001925 23 6 -0.000000310 0.000000962 0.000000435 24 6 0.000000110 -0.000000270 -0.000001585 25 6 -0.000000363 0.000000087 0.000005121 26 6 0.000000348 -0.000001132 -0.000001932 27 6 -0.000000228 0.000001273 -0.000001039 28 6 0.000000212 -0.000000380 -0.000001705 29 6 -0.000000458 0.000002122 -0.000000966 30 6 -0.000000190 0.000001284 -0.000001382 31 6 -0.000000317 0.000002095 -0.000001150 32 1 0.000000415 -0.000001366 -0.000001920 33 1 0.000000233 -0.000001484 0.000001569 34 1 0.000000508 -0.000002573 0.000001012 35 1 -0.000000254 0.000002007 -0.000002397 36 1 -0.000000114 0.000001496 -0.000002687 37 1 0.000000096 0.000000663 -0.000004000 38 1 -0.000000486 0.000001512 0.000001876 39 1 -0.000000643 0.000002918 0.000000836 40 1 0.000000290 -0.000001604 0.000000042 41 1 -0.000000774 0.000003481 0.000000970 42 1 0.000000439 -0.000003139 0.000003437 43 1 0.000000846 -0.000003768 -0.000002060 44 1 -0.000000576 0.000001041 0.000006198 45 1 0.000000650 -0.000002353 -0.000002463 46 1 -0.000000335 0.000001940 -0.000000736 47 1 0.000000344 -0.000000988 -0.000002181 48 1 -0.000000643 0.000003358 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001707 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 0.000000050 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 16 17 18 25 DE= 2.82D-11 DEPred=-2.28D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00127 0.00277 0.00346 0.00453 0.00554 Eigenvalues --- 0.00754 0.00938 0.01270 0.01402 0.01478 Eigenvalues --- 0.01546 0.01806 0.01879 0.02088 0.02097 Eigenvalues --- 0.02107 0.02148 0.02152 0.02181 0.02187 Eigenvalues --- 0.02191 0.02198 0.02207 0.02213 0.02220 Eigenvalues --- 0.02237 0.02260 0.02273 0.02282 0.02301 Eigenvalues --- 0.02474 0.02501 0.02532 0.02808 0.04045 Eigenvalues --- 0.04876 0.05129 0.05261 0.05642 0.05675 Eigenvalues --- 0.05714 0.05806 0.06721 0.06961 0.07121 Eigenvalues --- 0.07731 0.08467 0.08656 0.09228 0.12415 Eigenvalues --- 0.14595 0.15052 0.15910 0.15946 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16025 0.16027 0.16123 0.16390 0.17138 Eigenvalues --- 0.17384 0.19411 0.20300 0.21107 0.22047 Eigenvalues --- 0.22506 0.22730 0.23404 0.23954 0.24063 Eigenvalues --- 0.24300 0.24356 0.24892 0.24990 0.25024 Eigenvalues --- 0.25303 0.25518 0.25976 0.26605 0.27685 Eigenvalues --- 0.28344 0.28736 0.29485 0.30710 0.31496 Eigenvalues --- 0.32627 0.33762 0.33899 0.34304 0.34546 Eigenvalues --- 0.34575 0.34586 0.34685 0.34910 0.35128 Eigenvalues --- 0.35474 0.35492 0.35540 0.35600 0.35654 Eigenvalues --- 0.35665 0.35725 0.35899 0.36123 0.36401 Eigenvalues --- 0.37067 0.39929 0.40547 0.41928 0.42649 Eigenvalues --- 0.42990 0.43446 0.44274 0.45844 0.46006 Eigenvalues --- 0.46744 0.46884 0.47271 0.47542 0.47625 Eigenvalues --- 0.48019 0.49165 0.49761 0.50407 0.52554 Eigenvalues --- 0.53051 0.53407 0.54777 0.56726 0.60784 Eigenvalues --- 0.65457 0.66399 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.82608595D-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: 0.50418 0.49582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64407 0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 -0.00000 -0.00000 1.92747 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 0.00000 2.06343 A44 2.09234 0.00000 -0.00000 0.00000 -0.00000 2.09234 A45 2.00345 0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 0.00000 2.11466 A50 2.12638 -0.00000 -0.00000 0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 -0.00000 0.00000 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D115 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 -0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.574688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757808 -1.550717 2.613045 2 9 0 -3.555453 -0.924273 1.740458 3 9 0 -6.938808 -0.986704 -1.491114 4 8 0 -0.783507 0.306798 -1.221884 5 7 0 -2.203771 2.004648 0.784470 6 7 0 1.569202 -1.036964 0.238665 7 7 0 -1.994663 2.742594 -0.325331 8 7 0 -3.829701 3.466304 0.764805 9 7 0 8.696812 0.780437 -1.731127 10 6 0 -1.506663 -0.179506 -0.116724 11 6 0 -0.867569 -1.537877 0.290942 12 6 0 -1.387726 0.834058 1.046891 13 6 0 -2.976278 -0.397517 -0.489789 14 6 0 -0.783457 -2.491139 -0.903811 15 6 0 0.498717 -1.349553 0.899588 16 6 0 -3.934628 -0.764325 0.453204 17 6 0 -3.420334 -0.237600 -1.803042 18 6 0 2.669094 -0.932669 1.066649 19 6 0 -5.270065 -0.968417 0.153003 20 6 0 -4.752108 -0.433375 -2.158053 21 6 0 -3.306584 2.438595 1.412928 22 6 0 2.416186 -1.173751 2.389662 23 6 0 -5.651871 -0.795513 -1.168819 24 6 0 3.973879 -0.574164 0.479470 25 6 0 -2.993485 3.608019 -0.292602 26 6 0 5.158060 -0.666399 1.223130 27 6 0 4.034249 -0.131987 -0.848398 28 6 0 6.375313 -0.316857 0.660583 29 6 0 5.247058 0.218563 -1.422318 30 6 0 6.420952 0.127803 -0.666377 31 6 0 7.681611 0.489296 -1.256080 32 1 0 -1.519503 -1.969449 1.057600 33 1 0 -0.343393 1.144265 1.131713 34 1 0 -1.718770 0.407359 1.993556 35 1 0 -0.125090 -2.073254 -1.666101 36 1 0 -1.773501 -2.650977 -1.336810 37 1 0 -0.383543 -3.455395 -0.583217 38 1 0 -1.026491 1.241677 -1.341740 39 1 0 -2.695120 0.039242 -2.559146 40 1 0 -5.980299 -1.248875 0.920535 41 1 0 -5.093715 -0.310248 -3.178579 42 1 0 -3.674632 1.985544 2.323008 43 1 0 3.095476 -1.143405 3.228634 44 1 0 -3.115049 4.364796 -1.054180 45 1 0 5.135331 -1.024969 2.246391 46 1 0 3.117383 -0.064806 -1.421904 47 1 0 7.289525 -0.391431 1.238446 48 1 0 5.290723 0.562934 -2.449449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740717 4.679107 0.000000 4 O 4.531302 4.239656 6.295503 0.000000 5 N 4.975466 3.364452 6.045415 2.987524 0.000000 6 N 2.561247 5.341364 8.682217 3.078009 4.876949 7 N 5.885803 4.488816 6.301688 2.864229 1.349055 8 N 7.044980 4.506027 5.880901 4.817542 2.186429 9 N 9.345260 12.848188 15.736995 9.505794 11.253872 10 C 3.802590 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569777 2.876074 6.369549 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953248 4.138984 6.363693 2.815958 5.007963 15 C 1.744572 4.162237 7.820734 2.981315 4.308986 16 C 5.225159 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260916 9.942678 4.323669 5.696689 19 C 6.536523 2.337062 2.342681 4.862683 4.317410 20 C 7.373671 4.107476 2.352155 4.144160 4.593085 21 C 5.820152 3.387934 5.775741 4.225246 1.341441 22 C 1.715290 6.012002 10.129724 5.047110 5.832912 23 C 7.480429 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642219 11.096852 5.128686 6.701243 25 C 7.009105 4.999082 6.173612 4.079906 2.086752 26 C 4.698521 8.732665 12.401771 6.498263 7.843690 27 C 4.972872 8.058131 11.025044 4.852092 6.792964 28 C 6.073786 10.007757 13.503492 7.428414 8.888499 29 C 6.290300 9.423027 12.245519 6.034540 7.973385 30 C 6.755978 10.316412 13.431511 7.228060 8.945018 31 C 8.189678 11.715333 14.696614 8.467154 10.206905 32 H 2.789425 2.388259 6.068822 3.304396 4.041815 33 H 3.266484 3.868689 7.410786 2.536625 2.078904 34 H 3.217339 2.282697 6.429240 3.350206 2.061176 35 H 4.400414 4.969123 6.902025 2.509081 5.191868 36 H 4.818657 3.953029 5.428997 3.121174 5.134180 37 H 3.891860 4.676222 7.063300 3.836921 5.915731 38 H 5.159604 4.537282 6.320086 0.973348 2.547328 39 H 6.418898 4.489447 4.494680 2.348217 3.909478 40 H 6.953976 2.580217 2.608357 5.832385 4.986591 41 H 8.325984 5.190396 2.590270 4.773604 5.423678 42 H 5.677657 2.969950 5.834091 4.872684 2.128590 43 H 2.451438 6.818911 11.089970 6.079203 6.630701 44 H 7.964977 5.998184 6.591706 4.683115 3.127517 45 H 4.424201 8.706080 12.639431 6.988217 8.073302 46 H 4.904726 7.434107 10.098596 3.923651 6.120899 47 H 6.774717 10.869659 14.500010 8.468447 9.801528 48 H 7.116438 9.900603 12.364514 6.202322 8.288800 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614844 10.960564 13.052091 0.000000 10 C 3.212862 2.969903 4.411975 10.374907 0.000000 11 C 2.488273 4.469068 5.834432 10.046927 1.555573 12 C 3.591292 2.427730 3.601601 10.460314 1.547726 13 C 4.647680 3.294071 4.151078 11.797861 1.531821 14 C 2.992471 5.403112 6.896014 10.062961 2.546799 15 C 1.296329 4.946012 6.476561 8.869401 2.534452 16 C 5.514753 4.082653 4.243386 12.911656 2.561610 17 C 5.450048 3.619077 4.525519 12.160050 2.551310 18 C 1.380651 6.098835 7.853433 6.862628 4.405062 19 C 6.840147 4.972792 4.702733 14.201482 3.854650 20 C 6.787307 4.587935 4.959983 13.510332 3.842446 21 C 6.101777 2.198885 1.322839 12.518629 3.526187 22 C 2.315790 6.493422 7.948671 7.761830 4.760172 23 C 7.360923 5.157988 5.022180 14.445917 4.320777 24 C 2.460619 6.875470 8.792193 5.387743 5.526983 25 C 6.532705 1.321998 1.355525 12.113118 4.072704 26 C 3.739839 8.073439 9.902987 4.831535 6.815483 27 C 2.842032 6.699597 8.797262 4.832310 5.589214 28 C 4.878040 8.965978 10.884185 3.509086 7.921402 29 C 4.226327 7.747041 9.885286 3.508827 6.890267 30 C 5.071022 8.819071 10.875190 2.595990 7.952586 31 C 6.474973 9.978674 12.060549 1.158044 9.282769 32 H 3.328705 4.933723 5.913557 10.941296 2.140817 33 H 3.035344 2.721089 4.204858 9.489654 2.159667 34 H 3.997058 3.302526 3.914461 11.067827 2.200609 35 H 2.751846 5.337167 7.093669 9.272203 2.809910 36 H 4.032471 5.492049 6.787184 11.025314 2.769112 37 H 3.215200 6.409156 7.848763 10.085278 3.494348 38 H 3.798356 2.055041 4.152647 9.742022 1.936747 39 H 5.212524 3.576126 4.907207 11.446008 2.725015 40 H 7.583193 5.776616 5.184808 15.052143 4.715175 41 H 7.523306 5.202402 5.604494 13.909111 4.717944 42 H 6.401393 3.226317 2.155155 13.074438 3.916608 43 H 3.358685 7.324014 8.676287 7.724982 5.770633 44 H 7.265857 2.101910 2.150981 12.362280 4.910846 45 H 4.092479 8.464343 10.135996 5.635981 7.100366 46 H 2.469705 5.934390 8.093973 5.651556 4.806084 47 H 5.842805 9.922886 11.778949 3.488852 8.902490 48 H 4.861620 7.895546 10.096688 3.487799 7.224768 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902219 3.059924 0.000000 15 C 1.507532 2.889381 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840996 4.494029 17 C 3.548535 3.660883 1.395490 3.583319 4.888723 18 C 3.670965 4.424873 5.880401 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854399 5.829365 20 C 4.723044 4.816339 2.436794 4.643028 6.144894 21 C 4.797913 2.527951 3.431175 6.002976 5.393876 22 C 3.914110 4.506005 6.162179 4.777049 2.434731 23 C 5.056831 5.074229 2.788956 5.162056 6.512679 24 C 4.940031 5.572420 7.019640 5.312298 3.585314 25 C 5.598240 3.473840 4.010424 6.515945 6.180155 26 C 6.159274 6.717868 8.317082 6.569261 4.720260 27 C 5.225175 5.824361 7.024713 5.364603 4.127700 28 C 7.354377 7.857392 9.422426 7.643482 5.971429 29 C 6.588552 7.106067 8.298941 6.631626 5.513346 30 C 7.537472 8.025555 9.413558 7.669338 6.301404 31 C 8.921390 9.363515 10.722138 8.981340 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721650 1.089879 2.897611 4.203669 3.033275 35 H 2.160537 4.172174 3.510139 1.090486 2.737816 36 H 2.170088 4.239849 2.691134 1.092347 3.443567 37 H 2.162247 4.697344 4.010190 1.092017 2.722437 38 H 3.227511 2.449939 2.685972 3.766267 3.750238 39 H 3.735004 3.917208 2.133553 3.577348 4.908380 40 H 5.159449 5.044432 3.426071 5.646115 6.479832 41 H 5.604013 5.735712 3.423558 5.339399 6.999064 42 H 4.942003 2.860827 3.752133 6.229923 5.528638 43 H 4.948876 5.363718 7.158856 5.825772 3.494297 44 H 6.457714 4.456933 4.797647 7.243120 7.037777 45 H 6.334166 6.888037 8.583623 6.863343 4.839155 46 H 4.580788 5.215257 6.173511 4.622993 3.727909 47 H 8.291580 8.765455 10.410262 8.612264 6.866433 48 H 7.060292 7.543181 8.550207 6.972233 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767524 0.000000 19 C 1.383895 2.789571 7.991637 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402088 4.185381 6.869792 4.129213 4.805170 22 C 6.652092 7.247076 1.368373 8.007700 8.521403 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910836 7.745807 1.475049 9.258105 9.116973 25 C 4.534244 4.153603 7.384457 5.130804 4.785972 26 C 9.125752 9.106615 2.508055 10.487239 10.473688 27 C 8.099199 7.516203 2.484381 9.395354 8.888538 28 C 10.321730 10.101012 3.778912 11.674630 11.479451 29 C 9.422686 8.687735 3.763801 10.700488 10.047371 30 C 10.454060 9.913447 4.266664 11.770852 11.286155 31 C 11.808058 11.139153 5.704593 13.109399 12.500490 32 H 2.765944 3.846522 4.315013 3.985860 4.811412 33 H 4.123113 4.471007 3.659640 5.449165 5.722612 34 H 2.942032 4.210159 4.680617 4.229904 5.209974 35 H 4.551629 3.774521 4.071403 5.567815 4.933611 36 H 3.381431 2.958685 5.335340 4.156502 3.803196 37 H 4.574519 4.589584 4.290082 5.532195 5.540494 38 H 3.962717 2.851587 4.917872 5.012653 4.165620 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656404 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335497 4.693753 7.094876 3.997525 5.205001 43 H 7.567634 8.282152 2.213683 8.914730 9.544901 44 H 5.408493 4.672905 8.125107 5.877460 5.188540 45 H 9.249195 9.498277 2.735441 10.614035 10.840229 46 H 7.330498 6.551097 2.673395 8.581732 7.912436 47 H 11.257765 11.134424 4.655195 12.619604 12.511551 48 H 9.761870 8.771614 4.633866 10.983990 10.096336 21 22 23 24 25 21 C 0.000000 22 C 6.837627 0.000000 23 C 4.756600 8.826063 0.000000 24 C 7.934305 2.536680 9.768363 0.000000 25 C 2.091511 7.702234 5.217842 8.162776 0.000000 26 C 9.018159 3.022594 11.072158 1.401365 9.328225 27 C 8.099957 3.766754 9.714106 1.400856 7.980326 28 C 10.094437 4.404392 12.174932 2.421961 10.202333 29 C 9.280730 4.948087 10.948939 2.422024 8.981716 30 C 10.212160 5.203034 12.118498 2.791753 10.044065 31 C 11.474484 6.616786 13.395525 4.229700 11.162992 32 H 4.769776 4.230505 4.838546 5.697218 5.924847 33 H 3.245747 3.817186 6.102059 4.692255 3.888669 34 H 2.642763 4.444623 5.188139 5.971775 4.134688 35 H 6.321321 4.869949 5.694314 4.863362 6.510841 36 H 5.984575 5.798471 4.302640 6.375296 6.461715 37 H 6.875164 4.677862 5.930698 5.330847 7.535787 38 H 3.770892 5.622248 5.057092 5.622969 3.251051 39 H 4.680615 7.217167 3.372270 7.354251 4.238209 40 H 4.581335 8.524373 2.163054 9.986763 5.829424 41 H 5.641978 9.388800 2.141532 9.781219 5.300250 42 H 1.081185 6.861753 4.882274 8.273479 3.152428 43 H 7.557373 1.079922 9.796668 2.941689 8.488262 44 H 3.135850 8.551614 5.751296 8.774868 1.080504 45 H 9.162797 2.726979 11.317244 2.161991 9.694778 46 H 7.454571 4.031062 8.803283 2.146684 7.218565 47 H 10.968911 5.068210 13.169584 3.406310 11.139121 48 H 9.609877 5.890334 11.100709 3.406705 9.085848 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152500 8.075691 7.531516 8.391744 33 H 5.792482 4.971258 6.891868 6.215556 7.072671 34 H 7.002664 6.439319 8.235016 7.760580 8.567874 35 H 6.183735 4.662324 7.124158 5.845668 6.978164 36 H 7.651038 6.349316 8.708666 7.584842 8.678718 37 H 6.461482 5.534641 7.555104 6.775377 7.690733 38 H 6.961895 5.267013 7.824642 6.356939 7.560505 39 H 8.745055 6.945530 9.631522 8.025131 9.310917 40 H 11.157682 10.230725 12.393441 11.562693 12.577939 41 H 11.162472 9.422380 12.094536 10.502175 11.793668 42 H 9.287572 8.600500 10.443472 9.835967 10.691513 43 H 2.916133 4.304237 4.246810 5.302416 5.276918 44 H 9.947030 8.448424 10.720320 9.340857 10.442118 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398287 3.329255 0.000000 34 H 9.946558 2.562213 1.782545 0.000000 35 H 8.226747 3.061651 4.269408 4.699611 0.000000 36 H 9.963282 2.502438 4.747913 4.521919 1.777485 37 H 9.003336 2.488116 4.909121 4.831507 1.774753 38 H 8.740964 4.038715 2.567894 3.507069 3.450580 39 H 10.467907 4.300903 4.513772 4.670746 3.444594 40 H 13.942979 4.520698 6.127514 4.696286 6.453972 41 H 12.943888 5.785599 6.577218 6.217410 5.484798 42 H 12.000537 4.678440 3.636494 2.534680 6.707166 43 H 6.618988 5.166602 4.632098 5.206463 5.932546 44 H 11.472931 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825839 5.997040 7.006725 6.639166 46 H 4.600729 5.592522 4.467636 5.939417 3.821927 47 H 2.674336 8.951079 7.786603 9.075111 8.138885 48 H 2.673181 8.067932 6.701188 8.300451 6.074056 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963686 4.801170 0.000000 39 H 3.095281 4.632513 2.390032 0.000000 40 H 4.975806 6.201103 5.988401 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205311 6.991511 4.582179 5.346304 4.212421 43 H 6.842733 5.655006 6.600572 8.272126 9.365262 44 H 7.148476 8.296887 3.768108 4.599096 6.604730 45 H 7.950798 6.661203 7.482006 9.248875 11.196662 46 H 5.533197 4.945298 4.345689 5.923625 9.468730 47 H 9.688960 8.460633 8.858924 10.691133 13.301297 48 H 7.840310 7.199104 6.449411 8.003748 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127962 0.000000 43 H 10.431174 7.512979 0.000000 44 H 5.503111 4.168857 9.340953 0.000000 45 H 11.600625 9.310451 2.267120 10.392887 0.000000 46 H 8.400493 8.022454 4.774029 7.655051 4.295394 47 H 13.147674 11.271159 4.702803 11.667605 2.461275 48 H 10.446561 10.255621 6.322289 9.330484 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733560350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2337 1763. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000800 -0.000003144 -0.000001972 2 9 0.000000469 -0.000002415 -0.000000192 3 9 -0.000000350 0.000001269 0.000000589 4 8 -0.000000310 0.000001437 0.000000659 5 7 0.000000051 -0.000001093 0.000003088 6 7 0.000000205 -0.000000172 -0.000001612 7 7 -0.000000330 0.000000180 0.000004056 8 7 -0.000000141 -0.000001218 0.000005290 9 7 -0.000000463 0.000002758 -0.000001096 10 6 -0.000000104 -0.000000010 0.000000271 11 6 0.000000139 -0.000000418 -0.000001577 12 6 0.000000179 -0.000001357 0.000001475 13 6 -0.000000192 0.000000310 0.000000362 14 6 -0.000000048 0.000000998 -0.000002742 15 6 0.000000244 -0.000001122 -0.000001635 16 6 0.000000296 -0.000000842 0.000000078 17 6 -0.000000361 0.000001918 0.000000765 18 6 0.000000390 -0.000001131 -0.000001524 19 6 0.000000133 -0.000000611 0.000000264 20 6 -0.000000462 0.000002278 0.000000691 21 6 0.000000260 -0.000002090 0.000003871 22 6 0.000000662 -0.000002764 -0.000001999 23 6 -0.000000244 0.000000974 0.000000575 24 6 0.000000115 -0.000000314 -0.000001581 25 6 -0.000000289 0.000000122 0.000005211 26 6 0.000000364 -0.000001134 -0.000001995 27 6 -0.000000178 0.000001341 -0.000001069 28 6 0.000000194 -0.000000336 -0.000001929 29 6 -0.000000326 0.000002117 -0.000000880 30 6 -0.000000127 0.000001282 -0.000001331 31 6 -0.000000464 0.000002058 -0.000001143 32 1 0.000000423 -0.000001417 -0.000001926 33 1 0.000000189 -0.000001445 0.000001596 34 1 0.000000468 -0.000002590 0.000001024 35 1 -0.000000247 0.000002014 -0.000002407 36 1 -0.000000123 0.000001482 -0.000002691 37 1 0.000000119 0.000000653 -0.000004022 38 1 -0.000000427 0.000001532 0.000001867 39 1 -0.000000644 0.000002904 0.000000817 40 1 0.000000310 -0.000001600 0.000000062 41 1 -0.000000777 0.000003479 0.000000972 42 1 0.000000409 -0.000003131 0.000003449 43 1 0.000000860 -0.000003738 -0.000002087 44 1 -0.000000603 0.000001044 0.000006211 45 1 0.000000632 -0.000002404 -0.000002411 46 1 -0.000000357 0.000001970 -0.000000743 47 1 0.000000320 -0.000001011 -0.000002176 48 1 -0.000000663 0.000003387 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000031 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 16 17 18 26 DE= -4.55D-12 DEPred=-1.57D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00266 0.00382 0.00478 0.00535 Eigenvalues --- 0.00759 0.00936 0.01255 0.01408 0.01474 Eigenvalues --- 0.01543 0.01804 0.01889 0.02087 0.02097 Eigenvalues --- 0.02107 0.02148 0.02154 0.02182 0.02188 Eigenvalues --- 0.02189 0.02198 0.02205 0.02212 0.02219 Eigenvalues --- 0.02237 0.02260 0.02272 0.02282 0.02302 Eigenvalues --- 0.02480 0.02501 0.02527 0.02802 0.04047 Eigenvalues --- 0.04868 0.05125 0.05257 0.05641 0.05673 Eigenvalues --- 0.05714 0.05814 0.06703 0.06886 0.07025 Eigenvalues --- 0.07722 0.08454 0.08630 0.09231 0.12418 Eigenvalues --- 0.14421 0.14958 0.15919 0.15943 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16025 0.16027 0.16131 0.16384 0.17143 Eigenvalues --- 0.17347 0.19372 0.20349 0.20819 0.22051 Eigenvalues --- 0.22488 0.22731 0.23388 0.23939 0.24070 Eigenvalues --- 0.24285 0.24318 0.24891 0.24987 0.25026 Eigenvalues --- 0.25308 0.25533 0.25974 0.26616 0.27702 Eigenvalues --- 0.28221 0.28710 0.29468 0.30692 0.31428 Eigenvalues --- 0.32592 0.33723 0.33885 0.34300 0.34543 Eigenvalues --- 0.34572 0.34584 0.34674 0.34912 0.35084 Eigenvalues --- 0.35475 0.35494 0.35533 0.35593 0.35653 Eigenvalues --- 0.35656 0.35723 0.35896 0.36117 0.36385 Eigenvalues --- 0.37016 0.39827 0.40550 0.41931 0.42632 Eigenvalues --- 0.42864 0.43363 0.44213 0.45809 0.45988 Eigenvalues --- 0.46735 0.46877 0.47266 0.47529 0.47631 Eigenvalues --- 0.47993 0.49140 0.49709 0.50303 0.52531 Eigenvalues --- 0.53019 0.53371 0.54784 0.56709 0.60666 Eigenvalues --- 0.65421 0.66062 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.91178734D-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= 1.47354639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 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0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 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0.00000 -0.00000 -0.00000 -0.00437 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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=-1.460937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550712 2.613053 2 9 0 -3.555452 -0.924260 1.740465 3 9 0 -6.938808 -0.986715 -1.491104 4 8 0 -0.783507 0.306787 -1.221888 5 7 0 -2.203768 2.004654 0.784453 6 7 0 1.569201 -1.036961 0.238671 7 7 0 -1.994658 2.742592 -0.325353 8 7 0 -3.829702 3.466306 0.764770 9 7 0 8.696809 0.780447 -1.731123 10 6 0 -1.506663 -0.179507 -0.116724 11 6 0 -0.867570 -1.537876 0.290952 12 6 0 -1.387725 0.834065 1.046883 13 6 0 -2.976278 -0.397521 -0.489786 14 6 0 -0.783458 -2.491147 -0.903794 15 6 0 0.498717 -1.349549 0.899596 16 6 0 -3.934627 -0.764321 0.453210 17 6 0 -3.420335 -0.237614 -1.803040 18 6 0 2.669094 -0.932667 1.066653 19 6 0 -5.270065 -0.968415 0.153011 20 6 0 -4.752109 -0.433392 -2.158049 21 6 0 -3.306585 2.438602 1.412903 22 6 0 2.416189 -1.173748 2.389666 23 6 0 -5.651871 -0.795522 -1.168811 24 6 0 3.973879 -0.574162 0.479473 25 6 0 -2.993482 3.608016 -0.292634 26 6 0 5.158070 -0.666471 1.223108 27 6 0 4.034237 -0.131909 -0.848371 28 6 0 6.375322 -0.316927 0.660561 29 6 0 5.247046 0.218644 -1.422290 30 6 0 6.420949 0.127810 -0.666374 31 6 0 7.681608 0.489306 -1.256077 32 1 0 -1.519503 -1.969442 1.057613 33 1 0 -0.343391 1.144272 1.131702 34 1 0 -1.718769 0.407374 1.993551 35 1 0 -0.125091 -2.073268 -1.666087 36 1 0 -1.773502 -2.650987 -1.336792 37 1 0 -0.383545 -3.455401 -0.583193 38 1 0 -1.026490 1.241666 -1.341750 39 1 0 -2.695121 0.039222 -2.559147 40 1 0 -5.980298 -1.248867 0.920547 41 1 0 -5.093717 -0.310273 -3.178576 42 1 0 -3.674637 1.985557 2.322984 43 1 0 3.095482 -1.143398 3.228637 44 1 0 -3.115044 4.364788 -1.054217 45 1 0 5.135348 -1.025105 2.246347 46 1 0 3.117363 -0.064673 -1.421857 47 1 0 7.289542 -0.391558 1.238404 48 1 0 5.290702 0.563075 -2.449401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445007 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531306 4.239656 6.295503 0.000000 5 N 4.975476 3.364453 6.045417 2.987523 0.000000 6 N 2.561247 5.341363 8.682216 3.078007 4.876946 7 N 5.885811 4.488818 6.301693 2.864229 1.349055 8 N 7.044991 4.506025 5.880894 4.817538 2.186429 9 N 9.345259 12.848184 15.736995 9.505792 11.253861 10 C 3.802594 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569786 2.876074 6.369549 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953245 4.138984 6.363692 2.815958 5.007962 15 C 1.744572 4.162237 7.820734 2.981315 4.308986 16 C 5.225161 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260916 9.942678 4.323670 5.696691 19 C 6.536525 2.337062 2.342682 4.862683 4.317411 20 C 7.373672 4.107476 2.352156 4.144160 4.593085 21 C 5.820164 3.387930 5.775734 4.225243 1.341441 22 C 1.715290 6.012005 10.129726 5.047114 5.832920 23 C 7.480430 3.588236 1.340386 4.991880 4.852386 24 C 3.981068 7.642217 11.096852 5.128686 6.701241 25 C 7.009115 4.999082 6.173613 4.079903 2.086752 26 C 4.698521 8.732672 12.401773 6.498275 7.843723 27 C 4.972869 8.058118 11.025041 4.852075 6.792918 28 C 6.073786 10.007762 13.503494 7.428423 8.888525 29 C 6.290298 9.423015 12.245516 6.034526 7.973341 30 C 6.755976 10.316409 13.431511 7.228058 8.945010 31 C 8.189677 11.715329 14.696614 8.467152 10.206895 32 H 2.789424 2.388259 6.068821 3.304396 4.041816 33 H 3.266494 3.868688 7.410786 2.536626 2.078904 34 H 3.217349 2.282696 6.429239 3.350206 2.061176 35 H 4.400412 4.969124 6.902025 2.509081 5.191868 36 H 4.818654 3.953029 5.428996 3.121173 5.134180 37 H 3.891853 4.676223 7.063299 3.836920 5.915731 38 H 5.159610 4.537283 6.320087 0.973348 2.547327 39 H 6.418901 4.489447 4.494680 2.348217 3.909478 40 H 6.953978 2.580217 2.608357 5.832385 4.986592 41 H 8.325985 5.190395 2.590270 4.773604 5.423679 42 H 5.677669 2.969943 5.834080 4.872680 2.128590 43 H 2.451439 6.818914 11.089972 6.079208 6.630710 44 H 7.964987 5.998185 6.591709 4.683113 3.127517 45 H 4.424202 8.706094 12.639433 6.988235 8.073363 46 H 4.904722 7.434085 10.098591 3.923616 6.120813 47 H 6.774718 10.869670 14.500013 8.468462 9.801574 48 H 7.116435 9.900585 12.364510 6.202298 8.288730 6 7 8 9 10 6 N 0.000000 7 N 5.225346 0.000000 8 N 7.050131 2.253778 0.000000 9 N 7.614844 10.960551 13.052080 0.000000 10 C 3.212860 2.969904 4.411972 10.374904 0.000000 11 C 2.488273 4.469068 5.834430 10.046927 1.555573 12 C 3.591289 2.427730 3.601601 10.460307 1.547726 13 C 4.647678 3.294075 4.151072 11.797860 1.531821 14 C 2.992472 5.403113 6.896010 10.062965 2.546798 15 C 1.296329 4.946012 6.476561 8.869401 2.534453 16 C 5.514752 4.082657 4.243382 12.911654 2.561610 17 C 5.450046 3.619081 4.525511 12.160049 2.551309 18 C 1.380651 6.098836 7.853436 6.862628 4.405063 19 C 6.840146 4.972796 4.702727 14.201480 3.854650 20 C 6.787306 4.587940 4.959975 13.510332 3.842446 21 C 6.101774 2.198885 1.322839 12.518620 3.526184 22 C 2.315790 6.493429 7.948682 7.761828 4.760176 23 C 7.360923 5.157993 5.022173 14.445916 4.320777 24 C 2.460619 6.875466 8.792193 5.387743 5.526983 25 C 6.532700 1.321998 1.355526 12.113104 4.072703 26 C 3.739834 8.073472 9.903028 4.831535 6.815493 27 C 2.842038 6.699544 8.797211 4.832310 5.589199 28 C 4.878036 8.966005 10.884219 3.509086 7.921410 29 C 4.226331 7.746990 9.885236 3.508827 6.890254 30 C 5.071021 8.819061 10.875182 2.595990 7.952584 31 C 6.474973 9.978661 12.060540 1.158044 9.282767 32 H 3.328705 4.933724 5.913555 10.941296 2.140817 33 H 3.035340 2.721088 4.204860 9.489644 2.159667 34 H 3.997056 3.302526 3.914461 11.067821 2.200609 35 H 2.751847 5.337167 7.093665 9.272208 2.809910 36 H 4.032472 5.492051 6.787179 11.025319 2.769112 37 H 3.215202 6.409156 7.848760 10.085285 3.494348 38 H 3.798352 2.055041 4.152644 9.742016 1.936747 39 H 5.212523 3.576129 4.907199 11.446008 2.725015 40 H 7.583192 5.776620 5.184803 15.052141 4.715175 41 H 7.523305 5.202407 5.604486 13.909111 4.717944 42 H 6.401391 3.226317 2.155155 13.074431 3.916604 43 H 3.358685 7.324021 8.676300 7.724977 5.770637 44 H 7.265852 2.101910 2.150981 12.362264 4.910845 45 H 4.092470 8.464406 10.136072 5.635982 7.100383 46 H 2.469717 5.934292 8.093878 5.651556 4.806056 47 H 5.842800 9.922933 11.779008 3.488852 8.902503 48 H 4.861627 7.895464 10.096604 3.487798 7.224748 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059924 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.840996 4.494029 17 C 3.548534 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424875 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854399 5.829365 20 C 4.723044 4.816339 2.436794 4.643027 6.144893 21 C 4.797911 2.527950 3.431169 6.002972 5.393876 22 C 3.914111 4.506012 6.162181 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162056 6.512679 24 C 4.940031 5.572419 7.019640 5.312299 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180155 26 C 6.159269 6.717893 8.317088 6.569240 4.720256 27 C 5.225181 5.824326 7.024704 5.364631 4.127704 28 C 7.354373 7.857412 9.422432 7.643466 5.971426 29 C 6.588557 7.106035 8.298933 6.631651 5.513348 30 C 7.537473 8.025549 9.413556 7.669341 6.301404 31 C 8.921390 9.363508 10.722136 8.981345 7.721544 32 H 1.095004 2.806623 2.643402 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189651 2.642378 34 H 2.721651 1.089879 2.897611 4.203670 3.033276 35 H 2.160537 4.172174 3.510139 1.090486 2.737816 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722437 38 H 3.227511 2.449939 2.685973 3.766267 3.750238 39 H 3.735003 3.917208 2.133553 3.577347 4.908380 40 H 5.159448 5.044432 3.426071 5.646116 6.479831 41 H 5.604012 5.735712 3.423558 5.339398 6.999064 42 H 4.942000 2.860827 3.752124 6.229919 5.528638 43 H 4.948877 5.363726 7.158860 5.825770 3.494298 44 H 6.457713 4.456933 4.797647 7.243118 7.037776 45 H 6.334155 6.888084 8.583633 6.863304 4.839147 46 H 4.580800 5.215192 6.173492 4.623048 3.727916 47 H 8.291573 8.765489 10.410271 8.612237 6.866429 48 H 7.060301 7.543131 8.550193 6.972274 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767525 0.000000 19 C 1.383895 2.789571 7.991637 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402083 4.185374 6.869796 4.129206 4.805162 22 C 6.652094 7.247078 1.368373 8.007702 8.521405 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910836 7.745807 1.475049 9.258105 9.116974 25 C 4.534245 4.153601 7.384459 5.130804 4.785972 26 C 9.125758 9.106619 2.508054 10.487243 10.473691 27 C 8.099189 7.516197 2.484380 9.395347 8.888534 28 C 10.321735 10.101016 3.778911 11.674634 11.479454 29 C 9.422677 8.687729 3.763800 10.700481 10.047368 30 C 10.454058 9.913447 4.266663 11.770850 11.286155 31 C 11.808055 11.139153 5.704593 13.109398 12.500490 32 H 2.765944 3.846521 4.315012 3.985859 4.811411 33 H 4.123113 4.471007 3.659641 5.449165 5.722612 34 H 2.942031 4.210159 4.680619 4.229903 5.209974 35 H 4.551629 3.774521 4.071402 5.567815 4.933611 36 H 3.381431 2.958684 5.335339 4.156502 3.803195 37 H 4.574519 4.589583 4.290080 5.532194 5.540493 38 H 3.962718 2.851588 4.917873 5.012654 4.165622 39 H 3.355049 1.083638 6.547198 3.873173 2.148358 40 H 2.153592 3.872204 8.656403 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400548 1.083203 42 H 3.335488 4.693744 7.094880 3.997514 5.204990 43 H 7.567637 8.282154 2.213682 8.914733 9.544903 44 H 5.408494 4.672905 8.125108 5.877462 5.188540 45 H 9.249205 9.498283 2.735439 10.614041 10.840232 46 H 7.330481 6.551084 2.673395 8.581719 7.912429 47 H 11.257774 11.134431 4.655195 12.619610 12.511555 48 H 9.761856 8.771605 4.633866 10.983980 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756593 8.826064 0.000000 24 C 7.934305 2.536679 9.768362 0.000000 25 C 2.091511 7.702243 5.217842 8.162774 0.000000 26 C 9.018197 3.022598 11.072161 1.401364 9.328264 27 C 8.099911 3.766748 9.714101 1.400856 7.980271 28 C 10.094468 4.404393 12.174935 2.421960 10.202364 29 C 9.280686 4.948082 10.948935 2.422023 8.981662 30 C 10.212153 5.203032 12.118498 2.791753 10.044054 31 C 11.474476 6.616784 13.395524 4.229699 11.162980 32 H 4.769774 4.230504 4.838545 5.697218 5.924847 33 H 3.245749 3.817194 6.102059 4.692253 3.888669 34 H 2.642764 4.444630 5.188139 5.971774 4.134688 35 H 6.321317 4.869947 5.694314 4.863363 6.510839 36 H 5.984570 5.798469 4.302640 6.375297 6.461713 37 H 6.875161 4.677856 5.930697 5.330847 7.535785 38 H 3.770889 5.622253 5.057094 5.622968 3.251048 39 H 4.680608 7.217170 3.372270 7.354251 4.238207 40 H 4.581330 8.524374 2.163054 9.986762 5.829425 41 H 5.641970 9.388802 2.141532 9.781219 5.300249 42 H 1.081185 6.861764 4.882263 8.273481 3.152428 43 H 7.557386 1.079922 9.796670 2.941686 8.488272 44 H 3.135850 8.551623 5.751297 8.774865 1.080504 45 H 9.162867 2.726987 11.317248 2.161991 9.694849 46 H 7.454486 4.031055 8.803275 2.146684 7.218463 47 H 10.968964 5.068215 13.169588 3.406310 11.139177 48 H 9.609805 5.890327 11.100703 3.406704 9.085759 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805519 6.152506 8.075687 7.531522 8.391745 33 H 5.792514 4.971213 6.891892 6.215517 7.072664 34 H 7.002688 6.439288 8.235034 7.760552 8.567869 35 H 6.183714 4.662354 7.124142 5.845696 6.978168 36 H 7.651018 6.349342 8.708651 7.584866 8.678722 37 H 6.461450 5.534683 7.555079 6.775414 7.690738 38 H 6.961915 5.266981 7.824658 6.356910 7.560500 39 H 8.745059 6.945524 9.631526 8.025126 9.310917 40 H 11.157686 10.230718 12.393444 11.562687 12.577937 41 H 11.162474 9.422378 12.094539 10.502174 11.793668 42 H 9.287609 8.600459 10.443503 9.835928 10.691508 43 H 2.916141 4.304227 4.246813 5.302406 5.276914 44 H 9.947069 8.448366 10.720353 9.340799 10.442106 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398278 3.329256 0.000000 34 H 9.946552 2.562214 1.782545 0.000000 35 H 8.226752 3.061651 4.269408 4.699611 0.000000 36 H 9.963286 2.502438 4.747913 4.521919 1.777485 37 H 9.003342 2.488116 4.909121 4.831508 1.774753 38 H 8.740958 4.038715 2.567893 3.507069 3.450580 39 H 10.467907 4.300902 4.513773 4.670746 3.444593 40 H 13.942977 4.520698 6.127514 4.696286 6.453972 41 H 12.943888 5.785598 6.577218 6.217410 5.484798 42 H 12.000531 4.678438 3.636497 2.534680 6.707162 43 H 6.618983 5.166602 4.632107 5.206471 5.932544 44 H 11.472916 6.864987 4.778287 5.186482 7.124799 45 H 4.587358 6.825826 5.997100 7.006770 6.639127 46 H 4.600729 5.592534 4.467553 5.939362 3.821991 47 H 2.674336 8.951071 7.786644 9.075143 8.138858 48 H 2.673181 8.067942 6.701127 8.300407 6.074101 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963686 4.801169 0.000000 39 H 3.095280 4.632512 2.390033 0.000000 40 H 4.975806 6.201103 5.988402 4.955787 0.000000 41 H 4.460374 6.230053 4.724911 2.501819 4.297649 42 H 6.205305 6.991507 4.582176 5.346296 4.212411 43 H 6.842731 5.655000 6.600577 8.272129 9.365265 44 H 7.148474 8.296885 3.768106 4.599094 6.604732 45 H 7.950760 6.661142 7.482041 9.248881 11.196669 46 H 5.533247 4.945376 4.345625 5.923613 9.468717 47 H 9.688933 8.460592 8.858950 10.691140 13.301304 48 H 7.840350 7.199164 6.449363 8.003739 11.902736 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431176 7.512993 0.000000 44 H 5.503112 4.168857 9.340963 0.000000 45 H 11.600626 9.310520 2.267144 10.392961 0.000000 46 H 8.400489 8.022377 4.774015 7.654945 4.295394 47 H 13.147677 11.271212 4.702812 11.667663 2.461277 48 H 10.446558 10.255556 6.322276 9.330387 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735187946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1447 732. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000713 -0.000003212 -0.000001993 2 9 0.000000522 -0.000002429 -0.000000075 3 9 -0.000000264 0.000001287 0.000000616 4 8 -0.000000321 0.000001433 0.000000658 5 7 -0.000000069 -0.000001147 0.000003105 6 7 -0.000000072 -0.000000228 -0.000001462 7 7 -0.000000154 0.000000273 0.000003874 8 7 -0.000000038 -0.000001318 0.000005359 9 7 -0.000000576 0.000002724 -0.000001049 10 6 0.000000057 -0.000000020 0.000000273 11 6 0.000000153 -0.000000313 -0.000001528 12 6 0.000000255 -0.000001449 0.000001481 13 6 -0.000000075 0.000000382 0.000000307 14 6 -0.000000014 0.000000972 -0.000002771 15 6 0.000000559 -0.000001060 -0.000001797 16 6 0.000000116 -0.000000887 0.000000162 17 6 -0.000000494 0.000001922 0.000000569 18 6 0.000000245 -0.000001130 -0.000001809 19 6 0.000000037 -0.000000610 0.000000141 20 6 -0.000000498 0.000002250 0.000000776 21 6 0.000000137 -0.000001947 0.000003933 22 6 0.000000687 -0.000002790 -0.000001783 23 6 -0.000000203 0.000000979 0.000000555 24 6 0.000000235 -0.000000301 -0.000001566 25 6 -0.000000395 0.000000062 0.000005275 26 6 0.000000412 -0.000001125 -0.000001959 27 6 -0.000000240 0.000001349 -0.000001160 28 6 0.000000094 -0.000000366 -0.000001753 29 6 -0.000000392 0.000002068 -0.000000913 30 6 -0.000000170 0.000001300 -0.000001366 31 6 -0.000000193 0.000002131 -0.000001265 32 1 0.000000385 -0.000001416 -0.000001895 33 1 0.000000185 -0.000001435 0.000001594 34 1 0.000000447 -0.000002598 0.000001017 35 1 -0.000000270 0.000002003 -0.000002370 36 1 -0.000000136 0.000001473 -0.000002699 37 1 0.000000107 0.000000673 -0.000004033 38 1 -0.000000452 0.000001550 0.000001880 39 1 -0.000000623 0.000002921 0.000000844 40 1 0.000000343 -0.000001601 0.000000066 41 1 -0.000000763 0.000003488 0.000000989 42 1 0.000000406 -0.000003135 0.000003406 43 1 0.000000913 -0.000003722 -0.000002025 44 1 -0.000000587 0.000001034 0.000006217 45 1 0.000000624 -0.000002343 -0.000002397 46 1 -0.000000334 0.000001920 -0.000000740 47 1 0.000000352 -0.000000966 -0.000002145 48 1 -0.000000654 0.000003356 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001707 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 0.000000046 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 16 17 18 27 DE= -2.73D-12 DEPred=-1.46D-11 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00278 0.00341 0.00451 0.00543 Eigenvalues --- 0.00763 0.00937 0.01279 0.01413 0.01476 Eigenvalues --- 0.01544 0.01804 0.01889 0.02086 0.02097 Eigenvalues --- 0.02115 0.02148 0.02154 0.02182 0.02187 Eigenvalues --- 0.02194 0.02198 0.02206 0.02213 0.02227 Eigenvalues --- 0.02237 0.02261 0.02273 0.02282 0.02302 Eigenvalues --- 0.02482 0.02500 0.02523 0.02803 0.04045 Eigenvalues --- 0.04874 0.05122 0.05260 0.05641 0.05673 Eigenvalues --- 0.05715 0.05809 0.06721 0.06964 0.07084 Eigenvalues --- 0.07736 0.08475 0.08646 0.09231 0.12425 Eigenvalues --- 0.14568 0.15015 0.15901 0.15945 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16009 Eigenvalues --- 0.16020 0.16029 0.16109 0.16344 0.17153 Eigenvalues --- 0.17405 0.19455 0.20323 0.20918 0.22060 Eigenvalues --- 0.22495 0.22736 0.23386 0.23910 0.24078 Eigenvalues --- 0.24307 0.24354 0.24898 0.24973 0.25006 Eigenvalues --- 0.25321 0.25563 0.25977 0.26667 0.27707 Eigenvalues --- 0.28316 0.28761 0.29484 0.30630 0.31479 Eigenvalues --- 0.32616 0.33747 0.33883 0.34262 0.34552 Eigenvalues --- 0.34568 0.34585 0.34705 0.34916 0.35118 Eigenvalues --- 0.35476 0.35495 0.35545 0.35582 0.35648 Eigenvalues --- 0.35662 0.35731 0.35894 0.36119 0.36375 Eigenvalues --- 0.37090 0.39932 0.40685 0.41937 0.42620 Eigenvalues --- 0.42969 0.43383 0.44303 0.45854 0.45998 Eigenvalues --- 0.46740 0.46872 0.47272 0.47520 0.47634 Eigenvalues --- 0.48001 0.49204 0.49737 0.50353 0.52533 Eigenvalues --- 0.53009 0.53345 0.54788 0.56691 0.60662 Eigenvalues --- 0.65495 0.65746 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.62329162D-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: 0.36077 0.63923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 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0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 0.00000 -0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 -0.00000 -0.00000 -0.00000 -0.92873 D31 1.22458 -0.00000 -0.00000 -0.00000 -0.00000 1.22458 D32 -3.00909 -0.00000 -0.00000 -0.00000 -0.00000 -3.00909 D33 -2.99481 -0.00000 -0.00000 -0.00000 -0.00000 -2.99481 D34 -0.84150 -0.00000 -0.00000 -0.00000 -0.00000 -0.84150 D35 1.20802 -0.00000 -0.00000 -0.00000 -0.00000 1.20801 D36 1.16521 -0.00000 -0.00000 -0.00000 -0.00000 1.16521 D37 -2.96466 0.00000 -0.00000 -0.00000 -0.00000 -2.96466 D38 -0.91515 -0.00000 -0.00000 -0.00000 -0.00000 -0.91515 D39 1.29056 0.00000 0.00000 -0.00000 0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 -0.00000 0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 -0.00000 0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 -0.00000 0.00000 3.13409 D120 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.342997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550713 2.613050 2 9 0 -3.555454 -0.924271 1.740459 3 9 0 -6.938805 -0.986710 -1.491117 4 8 0 -0.783506 0.306797 -1.221881 5 7 0 -2.203773 2.004651 0.784466 6 7 0 1.569202 -1.036961 0.238668 7 7 0 -1.994661 2.742596 -0.325335 8 7 0 -3.829708 3.466302 0.764790 9 7 0 8.696811 0.780433 -1.731131 10 6 0 -1.506663 -0.179504 -0.116721 11 6 0 -0.867569 -1.537875 0.290949 12 6 0 -1.387728 0.834062 1.046892 13 6 0 -2.976278 -0.397517 -0.489788 14 6 0 -0.783458 -2.491141 -0.903801 15 6 0 0.498718 -1.349549 0.899593 16 6 0 -3.934628 -0.764325 0.453205 17 6 0 -3.420332 -0.237603 -1.803041 18 6 0 2.669095 -0.932666 1.066652 19 6 0 -5.270064 -0.968418 0.153002 20 6 0 -4.752105 -0.433380 -2.158054 21 6 0 -3.306591 2.438595 1.412917 22 6 0 2.416189 -1.173747 2.389665 23 6 0 -5.651869 -0.795518 -1.168820 24 6 0 3.973880 -0.574163 0.479470 25 6 0 -2.993486 3.608018 -0.292612 26 6 0 5.158065 -0.666426 1.223120 27 6 0 4.034245 -0.131958 -0.848389 28 6 0 6.375318 -0.316885 0.660572 29 6 0 5.247054 0.218592 -1.422310 30 6 0 6.420951 0.127802 -0.666379 31 6 0 7.681610 0.489295 -1.256084 32 1 0 -1.519502 -1.969443 1.057608 33 1 0 -0.343395 1.144269 1.131714 34 1 0 -1.718774 0.407365 1.993556 35 1 0 -0.125091 -2.073258 -1.666093 36 1 0 -1.773502 -2.650980 -1.336799 37 1 0 -0.383543 -3.455396 -0.583204 38 1 0 -1.026490 1.241676 -1.341739 39 1 0 -2.695117 0.039239 -2.559146 40 1 0 -5.980299 -1.248876 0.920534 41 1 0 -5.093711 -0.310255 -3.178581 42 1 0 -3.674644 1.985543 2.322995 43 1 0 3.095481 -1.143400 3.228636 44 1 0 -3.115048 4.364794 -1.054191 45 1 0 5.135339 -1.025020 2.246373 46 1 0 3.117375 -0.064756 -1.421886 47 1 0 7.289533 -0.391482 1.238426 48 1 0 5.290715 0.562984 -2.449434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531302 4.239656 6.295503 0.000000 5 N 4.975471 3.364454 6.045416 2.987524 0.000000 6 N 2.561247 5.341365 8.682215 3.078007 4.876950 7 N 5.885806 4.488818 6.301693 2.864229 1.349055 8 N 7.044986 4.506026 5.880894 4.817538 2.186429 9 N 9.345260 12.848190 15.736992 9.505792 11.253874 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569782 2.876075 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138981 6.363690 2.815960 5.007963 15 C 1.744572 4.162238 7.820735 2.981314 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260919 9.942678 4.323668 5.696692 19 C 6.536527 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820159 3.387931 5.775734 4.225243 1.341441 22 C 1.715290 6.012007 10.129726 5.047110 5.832917 23 C 7.480432 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642221 11.096851 5.128685 6.701246 25 C 7.009109 4.999083 6.173612 4.079904 2.086752 26 C 4.698521 8.732671 12.401771 6.498266 7.843706 27 C 4.972871 8.058128 11.025041 4.852085 6.792950 28 C 6.073786 10.007762 13.503492 7.428416 8.888513 29 C 6.290299 9.423024 12.245515 6.034534 7.973373 30 C 6.755977 10.316414 13.431509 7.228058 8.945020 31 C 8.189678 11.715334 14.696611 8.467153 10.206907 32 H 2.789425 2.388258 6.068823 3.304396 4.041814 33 H 3.266487 3.868689 7.410786 2.536626 2.078904 34 H 3.217345 2.282697 6.429239 3.350206 2.061176 35 H 4.400413 4.969121 6.902022 2.509083 5.191869 36 H 4.818655 3.953024 5.428993 3.121176 5.134180 37 H 3.891856 4.676219 7.063298 3.836922 5.915731 38 H 5.159605 4.537283 6.320086 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909477 40 H 6.953980 2.580217 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423678 42 H 5.677666 2.969945 5.834080 4.872680 2.128590 43 H 2.451438 6.818916 11.089973 6.079203 6.630707 44 H 7.964981 5.998186 6.591709 4.683113 3.127517 45 H 4.424201 8.706089 12.639433 6.988222 8.073329 46 H 4.904724 7.434100 10.098592 3.923637 6.120870 47 H 6.774718 10.869667 14.500011 8.468452 9.801550 48 H 7.116437 9.900598 12.364509 6.202312 8.288779 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614844 10.960563 13.052095 0.000000 10 C 3.212861 2.969904 4.411972 10.374907 0.000000 11 C 2.488273 4.469068 5.834430 10.046927 1.555573 12 C 3.591293 2.427730 3.601601 10.460317 1.547726 13 C 4.647679 3.294074 4.151073 11.797860 1.531821 14 C 2.992471 5.403114 6.896010 10.062960 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082657 4.243382 12.911656 2.561610 17 C 5.450046 3.619080 4.525511 12.160047 2.551310 18 C 1.380651 6.098836 7.853437 6.862628 4.405063 19 C 6.840146 4.972796 4.702728 14.201481 3.854650 20 C 6.787306 4.587939 4.959975 13.510328 3.842446 21 C 6.101779 2.198885 1.322839 12.518634 3.526184 22 C 2.315790 6.493425 7.948679 7.761830 4.760174 23 C 7.360922 5.157992 5.022173 14.445914 4.320777 24 C 2.460618 6.875470 8.792197 5.387743 5.526984 25 C 6.532703 1.321998 1.355526 12.113118 4.072703 26 C 3.739837 8.073453 9.903008 4.831535 6.815487 27 C 2.842034 6.699579 8.797247 4.832310 5.589209 28 C 4.878038 8.965990 10.884204 3.509086 7.921406 29 C 4.226329 7.747024 9.885273 3.508827 6.890263 30 C 5.071021 8.819070 10.875193 2.595990 7.952586 31 C 6.474973 9.978672 12.060553 1.158044 9.282769 32 H 3.328705 4.933723 5.913554 10.941295 2.140817 33 H 3.035346 2.721088 4.204859 9.489657 2.159667 34 H 3.997061 3.302526 3.914461 11.067832 2.200609 35 H 2.751846 5.337169 7.093666 9.272203 2.809910 36 H 4.032471 5.492052 6.787179 11.025314 2.769113 37 H 3.215200 6.409157 7.848760 10.085277 3.494348 38 H 3.798354 2.055041 4.152644 9.742020 1.936747 39 H 5.212522 3.576128 4.907199 11.446004 2.725015 40 H 7.583193 5.776621 5.184805 15.052142 4.715175 41 H 7.523304 5.202406 5.604485 13.909106 4.717944 42 H 6.401396 3.226317 2.155155 13.074446 3.916604 43 H 3.358685 7.324016 8.676296 7.724981 5.770635 44 H 7.265855 2.101910 2.150981 12.362278 4.910845 45 H 4.092476 8.464367 10.136031 5.635981 7.100373 46 H 2.469709 5.934354 8.093941 5.651556 4.806074 47 H 5.842803 9.922906 11.778979 3.488852 8.902496 48 H 4.861622 7.895518 10.096662 3.487799 7.224761 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840994 4.494030 17 C 3.548535 3.660882 1.395490 3.583319 4.888722 18 C 3.670965 4.424877 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854396 5.829366 20 C 4.723044 4.816339 2.436794 4.643027 6.144894 21 C 4.797911 2.527950 3.431169 6.002972 5.393877 22 C 3.914111 4.506010 6.162181 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162054 6.512680 24 C 4.940031 5.572424 7.019640 5.312297 3.585314 25 C 5.598239 3.473840 4.010423 6.515944 6.180155 26 C 6.159272 6.717882 8.317085 6.569252 4.720259 27 C 5.225177 5.824352 7.024709 5.364613 4.127702 28 C 7.354376 7.857404 9.422429 7.643475 5.971428 29 C 6.588554 7.106060 8.298937 6.631634 5.513347 30 C 7.537472 8.025558 9.413557 7.669338 6.301404 31 C 8.921390 9.363518 10.722137 8.981340 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721650 1.089879 2.897611 4.203669 3.033277 35 H 2.160537 4.172175 3.510137 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697344 4.010189 1.092017 2.722437 38 H 3.227511 2.449939 2.685973 3.766268 3.750237 39 H 3.735004 3.917207 2.133553 3.577349 4.908379 40 H 5.159448 5.044433 3.426071 5.646112 6.479833 41 H 5.604013 5.735712 3.423558 5.339398 6.999064 42 H 4.941999 2.860827 3.752125 6.229918 5.528640 43 H 4.948876 5.363723 7.158859 5.825771 3.494298 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334162 6.888058 8.583627 6.863328 4.839152 46 H 4.580793 5.215236 6.173503 4.623013 3.727912 47 H 8.291577 8.765473 10.410266 8.612252 6.866431 48 H 7.060295 7.543167 8.550201 6.972247 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402084 4.185374 6.869798 4.129207 4.805162 22 C 6.652095 7.247077 1.368373 8.007703 8.521404 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910837 7.745805 1.475049 9.258106 9.116972 25 C 4.534245 4.153601 7.384459 5.130805 4.785971 26 C 9.125756 9.106615 2.508055 10.487242 10.473688 27 C 8.099195 7.516198 2.484381 9.395351 8.888534 28 C 10.321733 10.101011 3.778912 11.674633 11.479450 29 C 9.422683 8.687730 3.763800 10.700485 10.047366 30 C 10.454061 9.913445 4.266663 11.770851 11.286152 31 C 11.808057 11.139150 5.704593 13.109399 12.500487 32 H 2.765944 3.846523 4.315012 3.985860 4.811414 33 H 4.123113 4.471007 3.659643 5.449165 5.722612 34 H 2.942031 4.210159 4.680623 4.229904 5.209974 35 H 4.551626 3.774519 4.071402 5.567812 4.933608 36 H 3.381427 2.958686 5.335339 4.156498 3.803195 37 H 4.574517 4.589584 4.290080 5.532192 5.540494 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153592 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335489 4.693744 7.094883 3.997515 5.204990 43 H 7.567638 8.282153 2.213682 8.914734 9.544903 44 H 5.408495 4.672904 8.125108 5.877463 5.188540 45 H 9.249201 9.498278 2.735440 10.614039 10.840230 46 H 7.330492 6.551089 2.673395 8.581726 7.912430 47 H 11.257770 11.134425 4.655195 12.619608 12.511551 48 H 9.761865 8.771608 4.633866 10.983985 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756593 8.826065 0.000000 24 C 7.934310 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217842 8.162777 0.000000 26 C 9.018180 3.022596 11.072159 1.401365 9.328243 27 C 8.099945 3.766752 9.714102 1.400856 7.980308 28 C 10.094456 4.404393 12.174932 2.421961 10.202348 29 C 9.280719 4.948086 10.948935 2.422024 8.981699 30 C 10.212165 5.203034 12.118496 2.791753 10.044065 31 C 11.474489 6.616786 13.395523 4.229699 11.162992 32 H 4.769773 4.230504 4.838547 5.697218 5.924846 33 H 3.245748 3.817190 6.102059 4.692259 3.888669 34 H 2.642764 4.444630 5.188139 5.971780 4.134688 35 H 6.321318 4.869948 5.694310 4.863362 6.510840 36 H 5.984569 5.798470 4.302637 6.375296 6.461714 37 H 6.875160 4.677859 5.930696 5.330845 7.535786 38 H 3.770889 5.622249 5.057093 5.622968 3.251049 39 H 4.680608 7.217167 3.372270 7.354248 4.238206 40 H 4.581331 8.524376 2.163054 9.986764 5.829425 41 H 5.641970 9.388800 2.141532 9.781216 5.300248 42 H 1.081185 6.861764 4.882263 8.273487 3.152428 43 H 7.557383 1.079922 9.796671 2.941688 8.488267 44 H 3.135850 8.551618 5.751297 8.774868 1.080504 45 H 9.162830 2.726982 11.317247 2.161991 9.694807 46 H 7.454543 4.031060 8.803277 2.146684 7.218528 47 H 10.968939 5.068212 13.169585 3.406310 11.139146 48 H 9.609856 5.890332 11.100704 3.406705 9.085818 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805523 6.152502 8.075689 7.531518 8.391744 33 H 5.792498 4.971247 6.891883 6.215548 7.072675 34 H 7.002679 6.439312 8.235029 7.760575 8.567878 35 H 6.183726 4.662334 7.124151 5.845678 6.978164 36 H 7.651030 6.349326 8.708659 7.584850 8.678719 37 H 6.461468 5.534655 7.555092 6.775389 7.690733 38 H 6.961902 5.267001 7.824648 6.356928 7.560503 39 H 8.745054 6.945524 9.631521 8.025125 9.310914 40 H 11.157686 10.230722 12.393444 11.562691 12.577939 41 H 11.162470 9.422376 12.094534 10.502170 11.793664 42 H 9.287594 8.600491 10.443493 9.835960 10.691520 43 H 2.916136 4.304233 4.246812 5.302413 5.276917 44 H 9.947046 8.448403 10.720335 9.340838 10.442116 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398291 3.329253 0.000000 34 H 9.946562 2.562211 1.782545 0.000000 35 H 8.226747 3.061651 4.269410 4.699611 0.000000 36 H 9.963282 2.502438 4.747914 4.521917 1.777485 37 H 9.003335 2.488116 4.909122 4.831506 1.774753 38 H 8.740962 4.038715 2.567894 3.507069 3.450582 39 H 10.467903 4.300905 4.513772 4.670745 3.444593 40 H 13.942979 4.520699 6.127514 4.696286 6.453968 41 H 12.943883 5.785601 6.577218 6.217410 5.484796 42 H 12.000545 4.678436 3.636497 2.534680 6.707162 43 H 6.618987 5.166602 4.632103 5.206471 5.932545 44 H 11.472929 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825834 5.997066 7.006747 6.639151 46 H 4.600729 5.592526 4.467611 5.939401 3.821951 47 H 2.674336 8.951076 7.786624 9.075130 8.138873 48 H 2.673181 8.067935 6.701172 8.300440 6.074072 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963688 4.801171 0.000000 39 H 3.095284 4.632514 2.390032 0.000000 40 H 4.975801 6.201099 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205303 6.991506 4.582176 5.346295 4.212412 43 H 6.842732 5.655002 6.600572 8.272126 9.365267 44 H 7.148476 8.296886 3.768106 4.599093 6.604733 45 H 7.950783 6.661178 7.482018 9.248876 11.196668 46 H 5.533215 4.945326 4.345665 5.923617 9.468724 47 H 9.688948 8.460615 8.858933 10.691133 13.301302 48 H 7.840324 7.199124 6.449394 8.003740 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431175 7.512992 0.000000 44 H 5.503110 4.168857 9.340957 0.000000 45 H 11.600624 9.310486 2.267130 10.392916 0.000000 46 H 8.400487 8.022430 4.774024 7.655012 4.295394 47 H 13.147673 11.271189 4.702807 11.667629 2.461276 48 H 10.446554 10.255603 6.322284 9.330450 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733649357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3417 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2310 1082. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003147 -0.000001938 2 9 0.000000483 -0.000002410 -0.000000169 3 9 -0.000000311 0.000001276 0.000000605 4 8 -0.000000317 0.000001421 0.000000647 5 7 0.000000107 -0.000001113 0.000002993 6 7 0.000000367 -0.000000151 -0.000001544 7 7 -0.000000340 0.000000186 0.000004033 8 7 -0.000000157 -0.000001178 0.000005237 9 7 -0.000000507 0.000002750 -0.000001077 10 6 -0.000000038 0.000000003 0.000000291 11 6 0.000000137 -0.000000415 -0.000001613 12 6 0.000000159 -0.000001343 0.000001495 13 6 -0.000000144 0.000000330 0.000000371 14 6 -0.000000050 0.000000999 -0.000002749 15 6 0.000000163 -0.000001147 -0.000001603 16 6 0.000000227 -0.000000871 0.000000160 17 6 -0.000000422 0.000001919 0.000000662 18 6 0.000000485 -0.000001097 -0.000001556 19 6 0.000000102 -0.000000601 0.000000211 20 6 -0.000000482 0.000002261 0.000000725 21 6 0.000000250 -0.000002065 0.000003936 22 6 0.000000712 -0.000002754 -0.000002151 23 6 -0.000000230 0.000000982 0.000000551 24 6 0.000000093 -0.000000331 -0.000001585 25 6 -0.000000275 0.000000073 0.000005259 26 6 0.000000151 -0.000001171 -0.000002080 27 6 -0.000000226 0.000001303 -0.000000872 28 6 0.000000170 -0.000000491 -0.000001592 29 6 -0.000000670 0.000002161 -0.000001036 30 6 -0.000000280 0.000001249 -0.000001255 31 6 0.000000026 0.000002198 -0.000001370 32 1 0.000000400 -0.000001432 -0.000001916 33 1 0.000000195 -0.000001434 0.000001591 34 1 0.000000462 -0.000002603 0.000001028 35 1 -0.000000243 0.000002021 -0.000002410 36 1 -0.000000132 0.000001479 -0.000002695 37 1 0.000000122 0.000000663 -0.000004024 38 1 -0.000000424 0.000001543 0.000001881 39 1 -0.000000636 0.000002900 0.000000816 40 1 0.000000321 -0.000001597 0.000000064 41 1 -0.000000768 0.000003478 0.000000983 42 1 0.000000389 -0.000003149 0.000003474 43 1 0.000000852 -0.000003738 -0.000002086 44 1 -0.000000607 0.000001033 0.000006219 45 1 0.000000664 -0.000002418 -0.000002442 46 1 -0.000000304 0.000002010 -0.000000737 47 1 0.000000394 -0.000001027 -0.000002190 48 1 -0.000000616 0.000003446 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000081 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 16 17 18 28 DE= 2.46D-11 DEPred=-2.34D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00252 0.00387 0.00527 0.00552 Eigenvalues --- 0.00819 0.00938 0.01239 0.01426 0.01478 Eigenvalues --- 0.01546 0.01805 0.01926 0.02086 0.02098 Eigenvalues --- 0.02131 0.02148 0.02161 0.02182 0.02188 Eigenvalues --- 0.02196 0.02199 0.02206 0.02213 0.02237 Eigenvalues --- 0.02245 0.02271 0.02272 0.02284 0.02305 Eigenvalues --- 0.02470 0.02504 0.02559 0.02801 0.04052 Eigenvalues --- 0.04871 0.05124 0.05256 0.05639 0.05663 Eigenvalues --- 0.05714 0.05845 0.06677 0.06759 0.07019 Eigenvalues --- 0.07735 0.08444 0.08617 0.09223 0.12448 Eigenvalues --- 0.14274 0.14951 0.15937 0.15943 0.15992 Eigenvalues --- 0.15999 0.16000 0.16005 0.16006 0.16011 Eigenvalues --- 0.16020 0.16035 0.16134 0.16350 0.17164 Eigenvalues --- 0.17371 0.19474 0.20496 0.20644 0.22062 Eigenvalues --- 0.22477 0.22735 0.23383 0.23980 0.24044 Eigenvalues --- 0.24277 0.24348 0.24890 0.24991 0.25040 Eigenvalues --- 0.25317 0.25569 0.25973 0.26658 0.27684 Eigenvalues --- 0.28172 0.28766 0.29482 0.30679 0.31435 Eigenvalues --- 0.32572 0.33737 0.33900 0.34316 0.34546 Eigenvalues --- 0.34569 0.34584 0.34701 0.34914 0.35085 Eigenvalues --- 0.35477 0.35495 0.35536 0.35600 0.35646 Eigenvalues --- 0.35667 0.35732 0.35897 0.36116 0.36374 Eigenvalues --- 0.37007 0.39945 0.40576 0.41986 0.42571 Eigenvalues --- 0.42798 0.43336 0.44177 0.45788 0.45952 Eigenvalues --- 0.46721 0.46906 0.47252 0.47580 0.47638 Eigenvalues --- 0.47990 0.49164 0.49733 0.50201 0.52522 Eigenvalues --- 0.52983 0.53321 0.54810 0.56695 0.60544 Eigenvalues --- 0.65303 0.65567 1.30046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.42438201D-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: 0.35461 0.64539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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=-2.957538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550713 2.613053 2 9 0 -3.555453 -0.924264 1.740463 3 9 0 -6.938806 -0.986714 -1.491111 4 8 0 -0.783506 0.306792 -1.221884 5 7 0 -2.203771 2.004654 0.784459 6 7 0 1.569202 -1.036960 0.238670 7 7 0 -1.994659 2.742595 -0.325344 8 7 0 -3.829708 3.466302 0.764775 9 7 0 8.696810 0.780439 -1.731129 10 6 0 -1.506663 -0.179505 -0.116722 11 6 0 -0.867569 -1.537875 0.290952 12 6 0 -1.387727 0.834065 1.046888 13 6 0 -2.976278 -0.397519 -0.489786 14 6 0 -0.783458 -2.491144 -0.903795 15 6 0 0.498718 -1.349548 0.899596 16 6 0 -3.934627 -0.764323 0.453208 17 6 0 -3.420333 -0.237609 -1.803040 18 6 0 2.669095 -0.932666 1.066653 19 6 0 -5.270064 -0.968417 0.153007 20 6 0 -4.752107 -0.433386 -2.158052 21 6 0 -3.306591 2.438597 1.412906 22 6 0 2.416190 -1.173748 2.389666 23 6 0 -5.651869 -0.795521 -1.168816 24 6 0 3.973880 -0.574162 0.479472 25 6 0 -2.993485 3.608016 -0.292626 26 6 0 5.158069 -0.666455 1.223112 27 6 0 4.034240 -0.131927 -0.848377 28 6 0 6.375321 -0.316912 0.660564 29 6 0 5.247049 0.218625 -1.422298 30 6 0 6.420951 0.127806 -0.666377 31 6 0 7.681610 0.489300 -1.256081 32 1 0 -1.519502 -1.969441 1.057613 33 1 0 -0.343393 1.144272 1.131709 34 1 0 -1.718772 0.407371 1.993554 35 1 0 -0.125092 -2.073264 -1.666088 36 1 0 -1.773503 -2.650984 -1.336792 37 1 0 -0.383544 -3.455398 -0.583195 38 1 0 -1.026489 1.241672 -1.341744 39 1 0 -2.695118 0.039230 -2.559146 40 1 0 -5.980298 -1.248872 0.920540 41 1 0 -5.093713 -0.310265 -3.178578 42 1 0 -3.674644 1.985549 2.322985 43 1 0 3.095483 -1.143400 3.228637 44 1 0 -3.115046 4.364790 -1.054208 45 1 0 5.135345 -1.025073 2.246356 46 1 0 3.117367 -0.064703 -1.421867 47 1 0 7.289540 -0.391532 1.238411 48 1 0 5.290706 0.563041 -2.449414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531305 4.239656 6.295503 0.000000 5 N 4.975476 3.364454 6.045416 2.987523 0.000000 6 N 2.561247 5.341364 8.682215 3.078006 4.876948 7 N 5.885811 4.488819 6.301694 2.864229 1.349055 8 N 7.044992 4.506024 5.880889 4.817536 2.186429 9 N 9.345259 12.848188 15.736993 9.505792 11.253869 10 C 3.802594 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569787 2.876075 6.369549 2.406330 1.450888 13 C 4.990080 2.363666 4.129338 2.416664 2.826818 14 C 3.953245 4.138981 6.363690 2.815960 5.007962 15 C 1.744572 4.162238 7.820734 2.981315 4.308987 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219567 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260918 9.942678 4.323669 5.696693 19 C 6.536527 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593084 21 C 5.820165 3.387929 5.775730 4.225242 1.341441 22 C 1.715290 6.012007 10.129727 5.047113 5.832921 23 C 7.480432 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642220 11.096851 5.128685 6.701244 25 C 7.009114 4.999083 6.173611 4.079903 2.086752 26 C 4.698521 8.732673 12.401772 6.498271 7.843718 27 C 4.972869 8.058122 11.025040 4.852078 6.792931 28 C 6.073786 10.007763 13.503493 7.428420 8.888523 29 C 6.290298 9.423019 12.245515 6.034528 7.973355 30 C 6.755976 10.316412 13.431509 7.228058 8.945016 31 C 8.189677 11.715333 14.696612 8.467152 10.206902 32 H 2.789424 2.388257 6.068822 3.304396 4.041814 33 H 3.266493 3.868689 7.410786 2.536626 2.078904 34 H 3.217350 2.282697 6.429239 3.350206 2.061176 35 H 4.400411 4.969121 6.902022 2.509083 5.191868 36 H 4.818654 3.953025 5.428993 3.121176 5.134180 37 H 3.891853 4.676219 7.063297 3.836922 5.915730 38 H 5.159609 4.537283 6.320087 0.973348 2.547327 39 H 6.418901 4.489447 4.494680 2.348217 3.909476 40 H 6.953980 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423677 42 H 5.677672 2.969941 5.834074 4.872679 2.128590 43 H 2.451438 6.818917 11.089974 6.079206 6.630712 44 H 7.964986 5.998186 6.591708 4.683112 3.127517 45 H 4.424202 8.706094 12.639433 6.988230 8.073352 46 H 4.904723 7.434091 10.098590 3.923623 6.120835 47 H 6.774718 10.869670 14.500012 8.468458 9.801568 48 H 7.116435 9.900590 12.364508 6.202302 8.288750 6 7 8 9 10 6 N 0.000000 7 N 5.225347 0.000000 8 N 7.050133 2.253778 0.000000 9 N 7.614844 10.960557 13.052090 0.000000 10 C 3.212860 2.969905 4.411971 10.374906 0.000000 11 C 2.488273 4.469068 5.834428 10.046927 1.555573 12 C 3.591291 2.427730 3.601601 10.460313 1.547726 13 C 4.647678 3.294075 4.151069 11.797860 1.531821 14 C 2.992472 5.403114 6.896008 10.062964 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514752 4.082658 4.243379 12.911655 2.561610 17 C 5.450046 3.619081 4.525507 12.160048 2.551310 18 C 1.380651 6.098836 7.853438 6.862628 4.405063 19 C 6.840146 4.972797 4.702725 14.201481 3.854650 20 C 6.787306 4.587940 4.959970 13.510330 3.842446 21 C 6.101777 2.198885 1.322839 12.518630 3.526183 22 C 2.315790 6.493428 7.948684 7.761829 4.760176 23 C 7.360922 5.157993 5.022169 14.445915 4.320777 24 C 2.460618 6.875468 8.792197 5.387743 5.526983 25 C 6.532701 1.321998 1.355526 12.113112 4.072702 26 C 3.739835 8.073466 9.903023 4.831536 6.815491 27 C 2.842037 6.699557 8.797226 4.832310 5.589203 28 C 4.878037 8.966000 10.884217 3.509087 7.921409 29 C 4.226330 7.747003 9.885252 3.508827 6.890258 30 C 5.071021 8.819065 10.875189 2.595990 7.952585 31 C 6.474974 9.978666 12.060549 1.158044 9.282768 32 H 3.328705 4.933723 5.913552 10.941296 2.140817 33 H 3.035344 2.721088 4.204860 9.489652 2.159667 34 H 3.997059 3.302526 3.914461 11.067828 2.200609 35 H 2.751847 5.337169 7.093664 9.272206 2.809910 36 H 4.032472 5.492052 6.787176 11.025317 2.769113 37 H 3.215202 6.409157 7.848758 10.085282 3.494348 38 H 3.798352 2.055041 4.152642 9.742018 1.936747 39 H 5.212522 3.576128 4.907195 11.446006 2.725015 40 H 7.583192 5.776622 5.184801 15.052142 4.715175 41 H 7.523304 5.202407 5.604480 13.909108 4.717944 42 H 6.401394 3.226317 2.155155 13.074442 3.916602 43 H 3.358685 7.324021 8.676303 7.724979 5.770637 44 H 7.265852 2.101910 2.150981 12.362271 4.910845 45 H 4.092472 8.464392 10.136060 5.635982 7.100380 46 H 2.469714 5.934315 8.093902 5.651557 4.806063 47 H 5.842801 9.922924 11.779002 3.488853 8.902501 48 H 4.861625 7.895484 10.096628 3.487799 7.224753 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840994 4.494029 17 C 3.548535 3.660882 1.395490 3.583318 4.888723 18 C 3.670965 4.424877 5.880401 4.269853 2.216357 19 C 4.441314 4.372700 2.449605 4.854396 5.829365 20 C 4.723044 4.816339 2.436794 4.643027 6.144894 21 C 4.797910 2.527950 3.431166 6.002970 5.393877 22 C 3.914111 4.506013 6.162182 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162054 6.512679 24 C 4.940031 5.572422 7.019640 5.312298 3.585314 25 C 5.598238 3.473840 4.010421 6.515942 6.180155 26 C 6.159270 6.717890 8.317087 6.569244 4.720257 27 C 5.225179 5.824337 7.024705 5.364625 4.127703 28 C 7.354374 7.857411 9.422431 7.643469 5.971427 29 C 6.588556 7.106046 8.298934 6.631644 5.513348 30 C 7.537473 8.025554 9.413557 7.669340 6.301404 31 C 8.921390 9.363514 10.722137 8.981343 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033277 35 H 2.160537 4.172175 3.510138 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697344 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766268 3.750237 39 H 3.735004 3.917207 2.133553 3.577349 4.908380 40 H 5.159448 5.044433 3.426071 5.646112 6.479832 41 H 5.604013 5.735712 3.423558 5.339398 6.999064 42 H 4.941998 2.860827 3.752121 6.229915 5.528640 43 H 4.948877 5.363727 7.158860 5.825769 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334158 6.888076 8.583631 6.863312 4.839149 46 H 4.580798 5.215209 6.173496 4.623036 3.727914 47 H 8.291575 8.765485 10.410269 8.612242 6.866430 48 H 7.060298 7.543146 8.550195 6.972264 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402080 4.185371 6.869799 4.129204 4.805158 22 C 6.652096 7.247078 1.368373 8.007703 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910836 7.745806 1.475049 9.258105 9.116972 25 C 4.534244 4.153599 7.384460 5.130804 4.785969 26 C 9.125757 9.106617 2.508054 10.487243 10.473689 27 C 8.099191 7.516197 2.484380 9.395348 8.888533 28 C 10.321735 10.101014 3.778911 11.674634 11.479452 29 C 9.422679 8.687728 3.763800 10.700482 10.047366 30 C 10.454059 9.913445 4.266663 11.770851 11.286153 31 C 11.808057 11.139151 5.704593 13.109398 12.500488 32 H 2.765944 3.846523 4.315012 3.985860 4.811413 33 H 4.123113 4.471007 3.659644 5.449165 5.722612 34 H 2.942031 4.210159 4.680622 4.229903 5.209973 35 H 4.551626 3.774520 4.071402 5.567812 4.933609 36 H 3.381427 2.958685 5.335339 4.156498 3.803195 37 H 4.574517 4.589584 4.290079 5.532192 5.540494 38 H 3.962718 2.851588 4.917872 5.012654 4.165622 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153592 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335484 4.693739 7.094884 3.997510 5.204984 43 H 7.567638 8.282155 2.213682 8.914735 9.544904 44 H 5.408494 4.672903 8.125108 5.877462 5.188538 45 H 9.249204 9.498281 2.735439 10.614041 10.840231 46 H 7.330485 6.551085 2.673395 8.581721 7.912428 47 H 11.257773 11.134428 4.655195 12.619610 12.511553 48 H 9.761859 8.771605 4.633866 10.983981 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756589 8.826065 0.000000 24 C 7.934309 2.536679 9.768362 0.000000 25 C 2.091511 7.702243 5.217840 8.162776 0.000000 26 C 9.018194 3.022597 11.072160 1.401364 9.328257 27 C 8.099926 3.766750 9.714101 1.400856 7.980285 28 C 10.094467 4.404393 12.174933 2.421960 10.202360 29 C 9.280701 4.948084 10.948934 2.422024 8.981677 30 C 10.212161 5.203033 12.118497 2.791753 10.044060 31 C 11.474485 6.616785 13.395523 4.229699 11.162987 32 H 4.769771 4.230504 4.838546 5.697218 5.924846 33 H 3.245749 3.817195 6.102059 4.692257 3.888669 34 H 2.642764 4.444632 5.188139 5.971778 4.134688 35 H 6.321316 4.869947 5.694311 4.863363 6.510839 36 H 5.984567 5.798469 4.302638 6.375297 6.461712 37 H 6.875158 4.677856 5.930695 5.330846 7.535784 38 H 3.770888 5.622252 5.057094 5.622968 3.251047 39 H 4.680605 7.217169 3.372270 7.354249 4.238203 40 H 4.581328 8.524376 2.163054 9.986763 5.829425 41 H 5.641966 9.388801 2.141532 9.781217 5.300246 42 H 1.081185 6.861768 4.882258 8.273487 3.152428 43 H 7.557389 1.079922 9.796672 2.941687 8.488273 44 H 3.135850 8.551622 5.751296 8.774867 1.080504 45 H 9.162857 2.726985 11.317248 2.161991 9.694835 46 H 7.454508 4.031057 8.803275 2.146684 7.218488 47 H 10.968959 5.068214 13.169587 3.406310 11.139167 48 H 9.609826 5.890329 11.100702 3.406705 9.085782 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805521 6.152504 8.075687 7.531520 8.391744 33 H 5.792510 4.971227 6.891891 6.215530 7.072670 34 H 7.002687 6.439299 8.235035 7.760563 8.567875 35 H 6.183718 4.662347 7.124145 5.845689 6.978166 36 H 7.651022 6.349337 8.708654 7.584860 8.678721 37 H 6.461457 5.534673 7.555084 6.775405 7.690736 38 H 6.961910 5.266988 7.824654 6.356917 7.560501 39 H 8.745056 6.945523 9.631523 8.025125 9.310915 40 H 11.157687 10.230719 12.393444 11.562688 12.577938 41 H 11.162472 9.422376 12.094536 10.502171 11.793665 42 H 9.287608 8.600474 10.443504 9.835943 10.691517 43 H 2.916139 4.304229 4.246813 5.302409 5.276915 44 H 9.947062 8.448380 10.720348 9.340814 10.442111 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398286 3.329254 0.000000 34 H 9.946558 2.562211 1.782545 0.000000 35 H 8.226751 3.061651 4.269410 4.699611 0.000000 36 H 9.963285 2.502438 4.747914 4.521917 1.777485 37 H 9.003340 2.488116 4.909122 4.831506 1.774753 38 H 8.740960 4.038715 2.567894 3.507069 3.450582 39 H 10.467905 4.300904 4.513772 4.670745 3.444593 40 H 13.942978 4.520698 6.127514 4.696286 6.453968 41 H 12.943885 5.785600 6.577218 6.217409 5.484796 42 H 12.000541 4.678434 3.636498 2.534681 6.707159 43 H 6.618985 5.166602 4.632107 5.206474 5.932544 44 H 11.472923 6.864985 4.778287 5.186482 7.124799 45 H 4.587358 6.825829 5.997089 7.006764 6.639135 46 H 4.600729 5.592531 4.467576 5.939377 3.821977 47 H 2.674336 8.951073 7.786639 9.075141 8.138864 48 H 2.673181 8.067939 6.701146 8.300421 6.074091 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963688 4.801171 0.000000 39 H 3.095283 4.632514 2.390033 0.000000 40 H 4.975801 6.201099 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297649 42 H 6.205300 6.991504 4.582175 5.346291 4.212406 43 H 6.842731 5.655000 6.600576 8.272128 9.365267 44 H 7.148474 8.296885 3.768105 4.599091 6.604733 45 H 7.950768 6.661154 7.482032 9.248879 11.196669 46 H 5.533236 4.945358 4.345639 5.923614 9.468719 47 H 9.688939 8.460600 8.858944 10.691136 13.301304 48 H 7.840340 7.199149 6.449374 8.003738 11.902738 41 42 43 44 45 41 H 0.000000 42 H 6.127946 0.000000 43 H 10.431177 7.512998 0.000000 44 H 5.503109 4.168857 9.340963 0.000000 45 H 11.600625 9.310512 2.267139 10.392945 0.000000 46 H 8.400487 8.022398 4.774019 7.654969 4.295394 47 H 13.147675 11.271209 4.702810 11.667652 2.461277 48 H 10.446555 10.255576 6.322279 9.330411 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734581971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003149 -0.000001961 2 9 0.000000498 -0.000002425 -0.000000111 3 9 -0.000000290 0.000001279 0.000000607 4 8 -0.000000331 0.000001400 0.000000684 5 7 0.000000015 -0.000001160 0.000003195 6 7 -0.000000047 -0.000000244 -0.000001481 7 7 -0.000000266 0.000000231 0.000003896 8 7 -0.000000053 -0.000001305 0.000005304 9 7 -0.000000531 0.000002736 -0.000001066 10 6 0.000000028 -0.000000031 0.000000246 11 6 0.000000174 -0.000000417 -0.000001531 12 6 0.000000235 -0.000001439 0.000001473 13 6 -0.000000094 0.000000355 0.000000363 14 6 -0.000000037 0.000001016 -0.000002747 15 6 0.000000498 -0.000001040 -0.000001807 16 6 0.000000171 -0.000000871 0.000000105 17 6 -0.000000454 0.000001928 0.000000636 18 6 0.000000237 -0.000001103 -0.000001764 19 6 0.000000076 -0.000000610 0.000000192 20 6 -0.000000487 0.000002262 0.000000754 21 6 0.000000141 -0.000001950 0.000003870 22 6 0.000000684 -0.000002814 -0.000001824 23 6 -0.000000228 0.000000981 0.000000554 24 6 0.000000220 -0.000000302 -0.000001572 25 6 -0.000000382 0.000000163 0.000005291 26 6 0.000000437 -0.000001101 -0.000001959 27 6 -0.000000188 0.000001330 -0.000001147 28 6 0.000000159 -0.000000318 -0.000001891 29 6 -0.000000312 0.000002078 -0.000000894 30 6 -0.000000217 0.000001266 -0.000001303 31 6 -0.000000329 0.000002101 -0.000001203 32 1 0.000000401 -0.000001426 -0.000001929 33 1 0.000000183 -0.000001427 0.000001591 34 1 0.000000454 -0.000002586 0.000001026 35 1 -0.000000260 0.000002006 -0.000002396 36 1 -0.000000132 0.000001473 -0.000002702 37 1 0.000000115 0.000000666 -0.000004034 38 1 -0.000000433 0.000001542 0.000001877 39 1 -0.000000631 0.000002910 0.000000827 40 1 0.000000329 -0.000001602 0.000000061 41 1 -0.000000766 0.000003486 0.000000985 42 1 0.000000430 -0.000003138 0.000003419 43 1 0.000000906 -0.000003735 -0.000002038 44 1 -0.000000587 0.000001030 0.000006219 45 1 0.000000617 -0.000002362 -0.000002396 46 1 -0.000000356 0.000001929 -0.000000742 47 1 0.000000323 -0.000000964 -0.000002166 48 1 -0.000000650 0.000003350 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000040 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 16 17 18 29 DE= -3.32D-11 DEPred=-2.96D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00265 0.00328 0.00449 0.00543 Eigenvalues --- 0.00781 0.00937 0.01296 0.01421 0.01477 Eigenvalues --- 0.01545 0.01805 0.01900 0.02085 0.02097 Eigenvalues --- 0.02119 0.02148 0.02154 0.02182 0.02187 Eigenvalues --- 0.02197 0.02198 0.02205 0.02213 0.02236 Eigenvalues --- 0.02240 0.02262 0.02274 0.02282 0.02303 Eigenvalues --- 0.02489 0.02502 0.02520 0.02803 0.04044 Eigenvalues --- 0.04873 0.05111 0.05255 0.05640 0.05657 Eigenvalues --- 0.05715 0.05808 0.06709 0.06935 0.07090 Eigenvalues --- 0.07740 0.08489 0.08587 0.09222 0.12438 Eigenvalues --- 0.14206 0.14876 0.15894 0.15951 0.15986 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16019 0.16029 0.16094 0.16305 0.17152 Eigenvalues --- 0.17497 0.19573 0.20197 0.20403 0.22067 Eigenvalues --- 0.22462 0.22735 0.23369 0.23878 0.24083 Eigenvalues --- 0.24306 0.24409 0.24892 0.24959 0.25002 Eigenvalues --- 0.25329 0.25610 0.25982 0.26744 0.27708 Eigenvalues --- 0.28199 0.28781 0.29479 0.30534 0.31466 Eigenvalues --- 0.32549 0.33712 0.33858 0.34199 0.34549 Eigenvalues --- 0.34562 0.34585 0.34713 0.34919 0.35097 Eigenvalues --- 0.35477 0.35496 0.35548 0.35582 0.35643 Eigenvalues --- 0.35654 0.35739 0.35893 0.36119 0.36361 Eigenvalues --- 0.37106 0.39891 0.40740 0.41951 0.42593 Eigenvalues --- 0.42824 0.43314 0.44261 0.45875 0.46062 Eigenvalues --- 0.46751 0.46835 0.47309 0.47514 0.47638 Eigenvalues --- 0.48009 0.49223 0.49743 0.50372 0.52498 Eigenvalues --- 0.52972 0.53325 0.54802 0.56672 0.60570 Eigenvalues --- 0.65126 0.65613 1.29930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.53513678D-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: 0.66246 0.33754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 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0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64723 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.216375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550711 2.613052 2 9 0 -3.555454 -0.924267 1.740462 3 9 0 -6.938805 -0.986714 -1.491115 4 8 0 -0.783506 0.306795 -1.221882 5 7 0 -2.203773 2.004653 0.784462 6 7 0 1.569202 -1.036959 0.238670 7 7 0 -1.994660 2.742597 -0.325340 8 7 0 -3.829711 3.466300 0.764780 9 7 0 8.696812 0.780434 -1.731131 10 6 0 -1.506663 -0.179504 -0.116721 11 6 0 -0.867569 -1.537874 0.290952 12 6 0 -1.387728 0.834064 1.046890 13 6 0 -2.976277 -0.397518 -0.489787 14 6 0 -0.783458 -2.491142 -0.903796 15 6 0 0.498718 -1.349547 0.899595 16 6 0 -3.934628 -0.764324 0.453206 17 6 0 -3.420332 -0.237607 -1.803041 18 6 0 2.669095 -0.932665 1.066653 19 6 0 -5.270064 -0.968418 0.153004 20 6 0 -4.752105 -0.433384 -2.158053 21 6 0 -3.306593 2.438595 1.412910 22 6 0 2.416190 -1.173747 2.389666 23 6 0 -5.651868 -0.795520 -1.168818 24 6 0 3.973880 -0.574162 0.479471 25 6 0 -2.993487 3.608017 -0.292621 26 6 0 5.158068 -0.666446 1.223114 27 6 0 4.034242 -0.131937 -0.848381 28 6 0 6.375321 -0.316905 0.660566 29 6 0 5.247051 0.218613 -1.422302 30 6 0 6.420952 0.127803 -0.666378 31 6 0 7.681611 0.489295 -1.256083 32 1 0 -1.519502 -1.969441 1.057612 33 1 0 -0.343395 1.144272 1.131712 34 1 0 -1.718774 0.407369 1.993556 35 1 0 -0.125092 -2.073261 -1.666089 36 1 0 -1.773502 -2.650983 -1.336793 37 1 0 -0.383543 -3.455396 -0.583197 38 1 0 -1.026489 1.241674 -1.341742 39 1 0 -2.695117 0.039234 -2.559146 40 1 0 -5.980298 -1.248874 0.920537 41 1 0 -5.093711 -0.310262 -3.178580 42 1 0 -3.674647 1.985545 2.322988 43 1 0 3.095483 -1.143399 3.228637 44 1 0 -3.115048 4.364792 -1.054201 45 1 0 5.135344 -1.025056 2.246361 46 1 0 3.117370 -0.064719 -1.421873 47 1 0 7.289539 -0.391517 1.238415 48 1 0 5.290710 0.563022 -2.449421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531303 4.239657 6.295503 0.000000 5 N 4.975474 3.364453 6.045416 2.987524 0.000000 6 N 2.561247 5.341365 8.682215 3.078006 4.876949 7 N 5.885808 4.488819 6.301694 2.864230 1.349055 8 N 7.044989 4.506024 5.880889 4.817537 2.186429 9 N 9.345260 12.848190 15.736992 9.505793 11.253873 10 C 3.802593 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569784 2.876075 6.369549 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953245 4.138981 6.363690 2.815960 5.007962 15 C 1.744572 4.162239 7.820735 2.981314 4.308987 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219567 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260919 9.942678 4.323668 5.696693 19 C 6.536528 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820163 3.387929 5.775730 4.225242 1.341441 22 C 1.715290 6.012008 10.129727 5.047112 5.832920 23 C 7.480432 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642221 11.096851 5.128685 6.701246 25 C 7.009112 4.999083 6.173611 4.079903 2.086752 26 C 4.698521 8.732673 12.401772 6.498269 7.843716 27 C 4.972870 8.058125 11.025040 4.852080 6.792939 28 C 6.073786 10.007764 13.503492 7.428419 8.888522 29 C 6.290299 9.423022 12.245515 6.034531 7.973363 30 C 6.755977 10.316414 13.431509 7.228059 8.945019 31 C 8.189678 11.715335 14.696612 8.467153 10.206907 32 H 2.789424 2.388258 6.068823 3.304396 4.041814 33 H 3.266490 3.868689 7.410786 2.536626 2.078904 34 H 3.217348 2.282697 6.429239 3.350206 2.061176 35 H 4.400412 4.969121 6.902020 2.509083 5.191869 36 H 4.818654 3.953024 5.428993 3.121177 5.134180 37 H 3.891854 4.676220 7.063297 3.836922 5.915731 38 H 5.159607 4.537283 6.320087 0.973348 2.547327 39 H 6.418900 4.489447 4.494680 2.348216 3.909476 40 H 6.953981 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423678 42 H 5.677670 2.969940 5.834074 4.872679 2.128590 43 H 2.451438 6.818918 11.089974 6.079205 6.630711 44 H 7.964984 5.998186 6.591708 4.683113 3.127517 45 H 4.424201 8.706094 12.639433 6.988227 8.073346 46 H 4.904723 7.434095 10.098590 3.923628 6.120848 47 H 6.774718 10.869671 14.500012 8.468456 9.801564 48 H 7.116436 9.900594 12.364508 6.202306 8.288762 6 7 8 9 10 6 N 0.000000 7 N 5.225348 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614844 10.960562 13.052096 0.000000 10 C 3.212861 2.969905 4.411971 10.374907 0.000000 11 C 2.488273 4.469069 5.834428 10.046927 1.555572 12 C 3.591293 2.427730 3.601601 10.460317 1.547726 13 C 4.647679 3.294076 4.151069 11.797861 1.531821 14 C 2.992471 5.403114 6.896008 10.062962 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082658 4.243379 12.911656 2.561610 17 C 5.450046 3.619082 4.525507 12.160047 2.551310 18 C 1.380651 6.098837 7.853439 6.862628 4.405063 19 C 6.840146 4.972797 4.702724 14.201481 3.854650 20 C 6.787305 4.587940 4.959970 13.510329 3.842446 21 C 6.101778 2.198885 1.322839 12.518635 3.526183 22 C 2.315790 6.493427 7.948683 7.761830 4.760175 23 C 7.360922 5.157994 5.022168 14.445915 4.320777 24 C 2.460618 6.875470 8.792199 5.387743 5.526984 25 C 6.532703 1.321998 1.355526 12.113118 4.072702 26 C 3.739835 8.073463 9.903021 4.831536 6.815490 27 C 2.842036 6.699566 8.797235 4.832310 5.589205 28 C 4.878038 8.965999 10.884216 3.509087 7.921409 29 C 4.226330 7.747012 9.885261 3.508827 6.890260 30 C 5.071021 8.819069 10.875194 2.595990 7.952586 31 C 6.474974 9.978671 12.060554 1.158044 9.282770 32 H 3.328705 4.933723 5.913552 10.941296 2.140817 33 H 3.035345 2.721087 4.204860 9.489657 2.159667 34 H 3.997060 3.302526 3.914461 11.067831 2.200609 35 H 2.751847 5.337170 7.093663 9.272205 2.809910 36 H 4.032471 5.492053 6.787176 11.025316 2.769113 37 H 3.215201 6.409158 7.848758 10.085278 3.494348 38 H 3.798353 2.055042 4.152643 9.742020 1.936747 39 H 5.212522 3.576129 4.907195 11.446005 2.725015 40 H 7.583192 5.776622 5.184801 15.052143 4.715175 41 H 7.523304 5.202407 5.604481 13.909107 4.717944 42 H 6.401395 3.226317 2.155155 13.074447 3.916602 43 H 3.358685 7.324020 8.676302 7.724980 5.770637 44 H 7.265854 2.101910 2.150981 12.362277 4.910845 45 H 4.092473 8.464385 10.136053 5.635982 7.100378 46 H 2.469712 5.934329 8.093916 5.651557 4.806067 47 H 5.842802 9.922920 11.778998 3.488853 8.902500 48 H 4.861624 7.895498 10.096642 3.487799 7.224756 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548535 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424878 5.880401 4.269853 2.216357 19 C 4.441314 4.372700 2.449605 4.854395 5.829366 20 C 4.723044 4.816339 2.436794 4.643026 6.144894 21 C 4.797909 2.527950 3.431166 6.002970 5.393877 22 C 3.914111 4.506012 6.162182 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572424 7.019641 5.312298 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159270 6.717889 8.317086 6.569246 4.720258 27 C 5.225178 5.824343 7.024707 5.364620 4.127702 28 C 7.354375 7.857411 9.422430 7.643471 5.971427 29 C 6.588555 7.106052 8.298935 6.631641 5.513347 30 C 7.537472 8.025557 9.413557 7.669339 6.301404 31 C 8.921390 9.363518 10.722137 8.981342 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033277 35 H 2.160537 4.172175 3.510137 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697344 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750237 39 H 3.735004 3.917207 2.133553 3.577349 4.908379 40 H 5.159448 5.044433 3.426071 5.646112 6.479832 41 H 5.604013 5.735712 3.423558 5.339397 6.999064 42 H 4.941997 2.860827 3.752120 6.229915 5.528640 43 H 4.948877 5.363726 7.158860 5.825770 3.494298 44 H 6.457713 4.456933 4.797647 7.243119 7.037776 45 H 6.334159 6.888072 8.583630 6.863316 4.839150 46 H 4.580796 5.215220 6.173498 4.623028 3.727913 47 H 8.291575 8.765483 10.410269 8.612245 6.866430 48 H 7.060297 7.543155 8.550198 6.972258 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402080 4.185371 6.869800 4.129203 4.805159 22 C 6.652097 7.247078 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910837 7.745806 1.475049 9.258106 9.116972 25 C 4.534244 4.153600 7.384461 5.130804 4.785970 26 C 9.125758 9.106616 2.508054 10.487243 10.473688 27 C 8.099193 7.516197 2.484380 9.395349 8.888533 28 C 10.321735 10.101013 3.778911 11.674634 11.479451 29 C 9.422681 8.687728 3.763800 10.700483 10.047366 30 C 10.454060 9.913445 4.266663 11.770851 11.286152 31 C 11.808058 11.139151 5.704593 13.109399 12.500487 32 H 2.765944 3.846523 4.315012 3.985860 4.811414 33 H 4.123113 4.471007 3.659645 5.449165 5.722612 34 H 2.942031 4.210159 4.680624 4.229903 5.209973 35 H 4.551625 3.774519 4.071402 5.567811 4.933607 36 H 3.381426 2.958686 5.335339 4.156497 3.803195 37 H 4.574517 4.589584 4.290079 5.532192 5.540494 38 H 3.962718 2.851588 4.917872 5.012654 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335483 4.693739 7.094885 3.997509 5.204984 43 H 7.567639 8.282154 2.213682 8.914735 9.544904 44 H 5.408495 4.672904 8.125109 5.877462 5.188539 45 H 9.249204 9.498280 2.735440 10.614041 10.840230 46 H 7.330487 6.551086 2.673395 8.581723 7.912428 47 H 11.257773 11.134427 4.655195 12.619610 12.511552 48 H 9.761862 8.771606 4.633866 10.983982 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756589 8.826066 0.000000 24 C 7.934312 2.536680 9.768362 0.000000 25 C 2.091511 7.702242 5.217841 8.162778 0.000000 26 C 9.018192 3.022597 11.072160 1.401364 9.328254 27 C 8.099934 3.766750 9.714101 1.400856 7.980294 28 C 10.094467 4.404393 12.174933 2.421961 10.202359 29 C 9.280710 4.948084 10.948934 2.422024 8.981687 30 C 10.212166 5.203033 12.118496 2.791753 10.044064 31 C 11.474490 6.616785 13.395523 4.229699 11.162992 32 H 4.769771 4.230504 4.838547 5.697218 5.924846 33 H 3.245749 3.817194 6.102059 4.692259 3.888669 34 H 2.642764 4.444632 5.188139 5.971781 4.134688 35 H 6.321316 4.869947 5.694309 4.863363 6.510839 36 H 5.984567 5.798469 4.302637 6.375296 6.461714 37 H 6.875158 4.677856 5.930696 5.330845 7.535785 38 H 3.770888 5.622251 5.057094 5.622968 3.251048 39 H 4.680605 7.217168 3.372270 7.354248 4.238204 40 H 4.581328 8.524377 2.163054 9.986764 5.829425 41 H 5.641966 9.388801 2.141532 9.781216 5.300247 42 H 1.081185 6.861769 4.882257 8.273489 3.152428 43 H 7.557389 1.079922 9.796672 2.941687 8.488272 44 H 3.135850 8.551621 5.751297 8.774869 1.080504 45 H 9.162850 2.726984 11.317247 2.161991 9.694828 46 H 7.454521 4.031058 8.803275 2.146684 7.218502 47 H 10.968956 5.068213 13.169586 3.406310 11.139163 48 H 9.609838 5.890330 11.100703 3.406705 9.085796 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805521 6.152504 8.075688 7.531520 8.391744 33 H 5.792508 4.971236 6.891891 6.215538 7.072674 34 H 7.002686 6.439305 8.235035 7.760569 8.567878 35 H 6.183721 4.662343 7.124147 5.845685 6.978165 36 H 7.651024 6.349333 8.708655 7.584857 8.678720 37 H 6.461459 5.534666 7.555085 6.775398 7.690733 38 H 6.961908 5.266993 7.824653 6.356921 7.560503 39 H 8.745055 6.945523 9.631522 8.025124 9.310914 40 H 11.157687 10.230721 12.393445 11.562689 12.577939 41 H 11.162471 9.422375 12.094535 10.502170 11.793664 42 H 9.287607 8.600482 10.443504 9.835951 10.691521 43 H 2.916138 4.304230 4.246812 5.302410 5.276916 44 H 9.947059 8.448389 10.720346 9.340824 10.442115 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398290 3.329253 0.000000 34 H 9.946562 2.562211 1.782545 0.000000 35 H 8.226749 3.061651 4.269411 4.699611 0.000000 36 H 9.963283 2.502437 4.747914 4.521917 1.777485 37 H 9.003336 2.488116 4.909122 4.831506 1.774753 38 H 8.740962 4.038715 2.567894 3.507069 3.450582 39 H 10.467904 4.300905 4.513772 4.670745 3.444592 40 H 13.942979 4.520698 6.127514 4.696286 6.453967 41 H 12.943884 5.785600 6.577218 6.217410 5.484795 42 H 12.000546 4.678433 3.636498 2.534680 6.707159 43 H 6.618986 5.166602 4.632107 5.206474 5.932544 44 H 11.472928 6.864985 4.778287 5.186482 7.124800 45 H 4.587358 6.825830 5.997083 7.006760 6.639140 46 H 4.600729 5.592530 4.467589 5.939386 3.821968 47 H 2.674336 8.951074 7.786637 9.075139 8.138867 48 H 2.673181 8.067938 6.701157 8.300429 6.074084 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801171 0.000000 39 H 3.095284 4.632514 2.390032 0.000000 40 H 4.975800 6.201099 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297649 42 H 6.205299 6.991503 4.582175 5.346291 4.212406 43 H 6.842731 5.655000 6.600575 8.272127 9.365268 44 H 7.148475 8.296885 3.768106 4.599093 6.604733 45 H 7.950772 6.661161 7.482028 9.248877 11.196670 46 H 5.533230 4.945347 4.345648 5.923614 9.468721 47 H 9.688941 8.460603 8.858941 10.691135 13.301304 48 H 7.840335 7.199140 6.449382 8.003738 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127945 0.000000 43 H 10.431176 7.512999 0.000000 44 H 5.503110 4.168857 9.340961 0.000000 45 H 11.600624 9.310507 2.267136 10.392937 0.000000 46 H 8.400486 8.022410 4.774020 7.654985 4.295394 47 H 13.147674 11.271206 4.702809 11.667647 2.461276 48 H 10.446554 10.255588 6.322281 9.330427 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733880575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000729 -0.000003231 -0.000001972 2 9 0.000000514 -0.000002423 -0.000000099 3 9 -0.000000284 0.000001284 0.000000618 4 8 -0.000000337 0.000001407 0.000000692 5 7 -0.000000049 -0.000001194 0.000003250 6 7 -0.000000156 -0.000000272 -0.000001448 7 7 -0.000000178 0.000000259 0.000003811 8 7 0.000000036 -0.000001333 0.000005350 9 7 -0.000000568 0.000002742 -0.000001046 10 6 0.000000041 -0.000000027 0.000000241 11 6 0.000000194 -0.000000417 -0.000001492 12 6 0.000000248 -0.000001472 0.000001454 13 6 -0.000000074 0.000000381 0.000000364 14 6 -0.000000029 0.000001038 -0.000002749 15 6 0.000000607 -0.000000967 -0.000001858 16 6 0.000000132 -0.000000871 0.000000113 17 6 -0.000000462 0.000001920 0.000000615 18 6 0.000000147 -0.000001164 -0.000001887 19 6 0.000000068 -0.000000601 0.000000188 20 6 -0.000000497 0.000002255 0.000000765 21 6 0.000000084 -0.000001897 0.000003876 22 6 0.000000679 -0.000002763 -0.000001709 23 6 -0.000000219 0.000000981 0.000000543 24 6 0.000000273 -0.000000299 -0.000001569 25 6 -0.000000486 0.000000136 0.000005287 26 6 0.000000493 -0.000001158 -0.000001939 27 6 -0.000000209 0.000001391 -0.000001181 28 6 0.000000164 -0.000000377 -0.000001885 29 6 -0.000000336 0.000002147 -0.000000887 30 6 -0.000000270 0.000001257 -0.000001279 31 6 -0.000000222 0.000002121 -0.000001254 32 1 0.000000401 -0.000001434 -0.000001935 33 1 0.000000179 -0.000001419 0.000001587 34 1 0.000000451 -0.000002574 0.000001024 35 1 -0.000000269 0.000001995 -0.000002385 36 1 -0.000000132 0.000001474 -0.000002702 37 1 0.000000110 0.000000669 -0.000004034 38 1 -0.000000430 0.000001544 0.000001877 39 1 -0.000000632 0.000002902 0.000000827 40 1 0.000000330 -0.000001595 0.000000060 41 1 -0.000000763 0.000003481 0.000000985 42 1 0.000000448 -0.000003126 0.000003404 43 1 0.000000923 -0.000003727 -0.000002018 44 1 -0.000000576 0.000001017 0.000006213 45 1 0.000000615 -0.000002412 -0.000002418 46 1 -0.000000368 0.000001966 -0.000000718 47 1 0.000000332 -0.000001011 -0.000002182 48 1 -0.000000656 0.000003398 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001710 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 0.000000051 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 16 17 18 30 DE= 2.23D-11 DEPred=-5.22D-12 R=-4.27D+00 Trust test=-4.27D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00246 0.00371 0.00510 0.00543 Eigenvalues --- 0.00825 0.00931 0.01241 0.01423 0.01478 Eigenvalues --- 0.01546 0.01806 0.01901 0.02087 0.02097 Eigenvalues --- 0.02116 0.02148 0.02155 0.02182 0.02188 Eigenvalues --- 0.02194 0.02198 0.02207 0.02213 0.02235 Eigenvalues --- 0.02239 0.02263 0.02272 0.02282 0.02304 Eigenvalues --- 0.02474 0.02503 0.02529 0.02801 0.04044 Eigenvalues --- 0.04872 0.05120 0.05252 0.05638 0.05665 Eigenvalues --- 0.05714 0.05829 0.06679 0.06799 0.06991 Eigenvalues --- 0.07712 0.08420 0.08631 0.09220 0.12420 Eigenvalues --- 0.14160 0.14941 0.15936 0.15952 0.15979 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16030 0.16039 0.16120 0.16314 0.17174 Eigenvalues --- 0.17364 0.19373 0.20437 0.20736 0.22068 Eigenvalues --- 0.22469 0.22736 0.23357 0.23873 0.24043 Eigenvalues --- 0.24307 0.24384 0.24878 0.24952 0.24997 Eigenvalues --- 0.25321 0.25592 0.25966 0.26734 0.27685 Eigenvalues --- 0.28166 0.28826 0.29495 0.30640 0.31436 Eigenvalues --- 0.32606 0.33744 0.33892 0.34228 0.34550 Eigenvalues --- 0.34569 0.34587 0.34698 0.34921 0.35083 Eigenvalues --- 0.35476 0.35496 0.35552 0.35579 0.35637 Eigenvalues --- 0.35657 0.35722 0.35892 0.36133 0.36377 Eigenvalues --- 0.36983 0.39799 0.40451 0.41953 0.42524 Eigenvalues --- 0.42792 0.43348 0.44199 0.45785 0.45944 Eigenvalues --- 0.46715 0.46882 0.47242 0.47503 0.47640 Eigenvalues --- 0.47977 0.49259 0.49498 0.50163 0.52636 Eigenvalues --- 0.53036 0.53238 0.54787 0.56689 0.60491 Eigenvalues --- 0.65213 0.65582 1.29998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.26427818D-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: 0.46696 0.53304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 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-0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12056 0.00000 0.00000 -0.00000 0.00000 -3.12056 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12436 0.00000 -0.00000 0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.314991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550716 2.613052 2 9 0 -3.555454 -0.924263 1.740463 3 9 0 -6.938806 -0.986711 -1.491112 4 8 0 -0.783506 0.306791 -1.221884 5 7 0 -2.203770 2.004653 0.784459 6 7 0 1.569201 -1.036961 0.238670 7 7 0 -1.994658 2.742595 -0.325344 8 7 0 -3.829706 3.466302 0.764777 9 7 0 8.696809 0.780443 -1.731128 10 6 0 -1.506662 -0.179506 -0.116722 11 6 0 -0.867570 -1.537876 0.290952 12 6 0 -1.387726 0.834064 1.046888 13 6 0 -2.976277 -0.397519 -0.489787 14 6 0 -0.783459 -2.491145 -0.903795 15 6 0 0.498718 -1.349550 0.899596 16 6 0 -3.934628 -0.764322 0.453207 17 6 0 -3.420332 -0.237609 -1.803040 18 6 0 2.669095 -0.932668 1.066653 19 6 0 -5.270065 -0.968415 0.153006 20 6 0 -4.752106 -0.433385 -2.158052 21 6 0 -3.306589 2.438597 1.412907 22 6 0 2.416190 -1.173751 2.389666 23 6 0 -5.651869 -0.795519 -1.168816 24 6 0 3.973879 -0.574162 0.479471 25 6 0 -2.993483 3.608016 -0.292625 26 6 0 5.158068 -0.666451 1.223113 27 6 0 4.034240 -0.131931 -0.848379 28 6 0 6.375320 -0.316907 0.660565 29 6 0 5.247048 0.218622 -1.422299 30 6 0 6.420950 0.127808 -0.666377 31 6 0 7.681608 0.489302 -1.256081 32 1 0 -1.519503 -1.969441 1.057613 33 1 0 -0.343392 1.144271 1.131709 34 1 0 -1.718771 0.407370 1.993554 35 1 0 -0.125093 -2.073266 -1.666088 36 1 0 -1.773504 -2.650985 -1.336792 37 1 0 -0.383545 -3.455399 -0.583195 38 1 0 -1.026488 1.241670 -1.341744 39 1 0 -2.695117 0.039230 -2.559146 40 1 0 -5.980299 -1.248869 0.920540 41 1 0 -5.093712 -0.310264 -3.178579 42 1 0 -3.674642 1.985548 2.322986 43 1 0 3.095483 -1.143403 3.228636 44 1 0 -3.115045 4.364790 -1.054206 45 1 0 5.135344 -1.025066 2.246358 46 1 0 3.117368 -0.064710 -1.421870 47 1 0 7.289538 -0.391522 1.238413 48 1 0 5.290706 0.563035 -2.449416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531305 4.239656 6.295503 0.000000 5 N 4.975476 3.364453 6.045415 2.987524 0.000000 6 N 2.561247 5.341364 8.682215 3.078005 4.876947 7 N 5.885811 4.488818 6.301693 2.864230 1.349055 8 N 7.044992 4.506022 5.880889 4.817537 2.186429 9 N 9.345259 12.848187 15.736991 9.505790 11.253866 10 C 3.802595 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569787 2.876074 6.369549 2.406330 1.450888 13 C 4.990080 2.363666 4.129338 2.416664 2.826818 14 C 3.953244 4.138982 6.363691 2.815960 5.007962 15 C 1.744572 4.162239 7.820735 2.981314 4.308987 16 C 5.225164 1.351436 3.585376 3.725961 3.282197 17 C 6.219567 3.611948 3.610832 2.754445 3.633582 18 C 2.535022 6.260918 9.942677 4.323668 5.696691 19 C 6.536528 2.337062 2.342681 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593084 21 C 5.820165 3.387928 5.775730 4.225242 1.341441 22 C 1.715290 6.012008 10.129727 5.047112 5.832921 23 C 7.480432 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642220 11.096850 5.128684 6.701243 25 C 7.009115 4.999081 6.173610 4.079903 2.086752 26 C 4.698521 8.732673 12.401771 6.498269 7.843715 27 C 4.972870 8.058123 11.025039 4.852077 6.792931 28 C 6.073786 10.007763 13.503492 7.428418 8.888519 29 C 6.290299 9.423019 12.245514 6.034527 7.973354 30 C 6.755977 10.316412 13.431508 7.228056 8.945013 31 C 8.189678 11.715332 14.696611 8.467150 10.206899 32 H 2.789424 2.388258 6.068823 3.304396 4.041814 33 H 3.266494 3.868689 7.410786 2.536626 2.078904 34 H 3.217350 2.282697 6.429240 3.350206 2.061176 35 H 4.400411 4.969121 6.902022 2.509082 5.191868 36 H 4.818654 3.953025 5.428994 3.121176 5.134180 37 H 3.891852 4.676221 7.063298 3.836922 5.915730 38 H 5.159609 4.537283 6.320087 0.973348 2.547328 39 H 6.418901 4.489447 4.494680 2.348216 3.909477 40 H 6.953981 2.580216 2.608357 5.832385 4.986591 41 H 8.325987 5.190396 2.590270 4.773604 5.423678 42 H 5.677672 2.969940 5.834075 4.872679 2.128590 43 H 2.451439 6.818918 11.089974 6.079206 6.630711 44 H 7.964987 5.998184 6.591706 4.683113 3.127517 45 H 4.424201 8.706093 12.639433 6.988228 8.073348 46 H 4.904723 7.434092 10.098589 3.923623 6.120838 47 H 6.774718 10.869670 14.500012 8.468456 9.801563 48 H 7.116436 9.900591 12.364507 6.202302 8.288751 6 7 8 9 10 6 N 0.000000 7 N 5.225346 0.000000 8 N 7.050132 2.253778 0.000000 9 N 7.614845 10.960553 13.052086 0.000000 10 C 3.212860 2.969905 4.411971 10.374904 0.000000 11 C 2.488272 4.469069 5.834428 10.046928 1.555572 12 C 3.591290 2.427730 3.601601 10.460310 1.547726 13 C 4.647678 3.294075 4.151069 11.797859 1.531821 14 C 2.992472 5.403114 6.896008 10.062965 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534453 16 C 5.514752 4.082657 4.243378 12.911654 2.561610 17 C 5.450045 3.619081 4.525508 12.160046 2.551310 18 C 1.380651 6.098835 7.853437 6.862628 4.405062 19 C 6.840146 4.972796 4.702723 14.201480 3.854650 20 C 6.787305 4.587939 4.959971 13.510328 3.842446 21 C 6.101776 2.198885 1.322838 12.518626 3.526183 22 C 2.315790 6.493428 7.948683 7.761829 4.760175 23 C 7.360922 5.157992 5.022168 14.445914 4.320777 24 C 2.460619 6.875466 8.792195 5.387743 5.526982 25 C 6.532701 1.321998 1.355526 12.113109 4.072702 26 C 3.739836 8.073462 9.903019 4.831535 6.815489 27 C 2.842037 6.699557 8.797227 4.832310 5.589202 28 C 4.878038 8.965996 10.884212 3.509087 7.921407 29 C 4.226330 7.747003 9.885251 3.508827 6.890257 30 C 5.071022 8.819062 10.875187 2.595990 7.952584 31 C 6.474974 9.978664 12.060545 1.158044 9.282767 32 H 3.328705 4.933723 5.913552 10.941297 2.140817 33 H 3.035343 2.721088 4.204860 9.489650 2.159667 34 H 3.997058 3.302526 3.914461 11.067825 2.200609 35 H 2.751847 5.337169 7.093664 9.272208 2.809910 36 H 4.032472 5.492053 6.787176 11.025319 2.769113 37 H 3.215202 6.409158 7.848758 10.085284 3.494348 38 H 3.798351 2.055042 4.152643 9.742015 1.936747 39 H 5.212521 3.576129 4.907196 11.446004 2.725015 40 H 7.583192 5.776620 5.184800 15.052141 4.715175 41 H 7.523303 5.202406 5.604481 13.909106 4.717944 42 H 6.401393 3.226317 2.155155 13.074438 3.916602 43 H 3.358685 7.324021 8.676302 7.724979 5.770637 44 H 7.265852 2.101910 2.150981 12.362268 4.910845 45 H 4.092472 8.464387 10.136054 5.635982 7.100378 46 H 2.469713 5.934318 8.093905 5.651557 4.806063 47 H 5.842802 9.922919 11.778995 3.488852 8.902499 48 H 4.861625 7.895486 10.096629 3.487799 7.224753 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840994 4.494030 17 C 3.548535 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424876 5.880401 4.269853 2.216356 19 C 4.441315 4.372700 2.449605 4.854396 5.829366 20 C 4.723044 4.816339 2.436794 4.643027 6.144894 21 C 4.797909 2.527950 3.431166 6.002970 5.393876 22 C 3.914111 4.506012 6.162182 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162054 6.512680 24 C 4.940031 5.572421 7.019639 5.312299 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159270 6.717888 8.317086 6.569246 4.720258 27 C 5.225179 5.824337 7.024705 5.364624 4.127703 28 C 7.354375 7.857408 9.422429 7.643471 5.971427 29 C 6.588556 7.106046 8.298933 6.631644 5.513348 30 C 7.537473 8.025552 9.413555 7.669341 6.301404 31 C 8.921391 9.363512 10.722135 8.981345 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033277 35 H 2.160537 4.172175 3.510137 1.090486 2.737816 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162247 4.697344 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766268 3.750237 39 H 3.735004 3.917207 2.133553 3.577349 4.908379 40 H 5.159448 5.044433 3.426071 5.646113 6.479833 41 H 5.604013 5.735712 3.423558 5.339398 6.999064 42 H 4.941997 2.860827 3.752121 6.229915 5.528639 43 H 4.948877 5.363726 7.158860 5.825770 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334158 6.888072 8.583630 6.863315 4.839149 46 H 4.580797 5.215211 6.173496 4.623034 3.727914 47 H 8.291575 8.765481 10.410268 8.612245 6.866430 48 H 7.060298 7.543146 8.550195 6.972263 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767523 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402080 4.185372 6.869797 4.129203 4.805159 22 C 6.652096 7.247078 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910836 7.745805 1.475049 9.258105 9.116971 25 C 4.534243 4.153599 7.384459 5.130802 4.785969 26 C 9.125757 9.106616 2.508055 10.487242 10.473688 27 C 8.099191 7.516196 2.484381 9.395348 8.888532 28 C 10.321734 10.101012 3.778912 11.674633 11.479450 29 C 9.422679 8.687727 3.763800 10.700482 10.047365 30 C 10.454059 9.913444 4.266663 11.770850 11.286151 31 C 11.808056 11.139150 5.704593 13.109397 12.500487 32 H 2.765944 3.846523 4.315012 3.985860 4.811413 33 H 4.123113 4.471007 3.659643 5.449165 5.722612 34 H 2.942032 4.210159 4.680621 4.229904 5.209974 35 H 4.551626 3.774519 4.071403 5.567812 4.933608 36 H 3.381428 2.958686 5.335339 4.156498 3.803195 37 H 4.574518 4.589584 4.290080 5.532193 5.540494 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335484 4.693740 7.094883 3.997510 5.204985 43 H 7.567639 8.282154 2.213682 8.914735 9.544904 44 H 5.408493 4.672903 8.125108 5.877460 5.188538 45 H 9.249204 9.498280 2.735440 10.614041 10.840230 46 H 7.330485 6.551084 2.673395 8.581721 7.912427 47 H 11.257772 11.134427 4.655195 12.619609 12.511552 48 H 9.761859 8.771604 4.633866 10.983980 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756589 8.826066 0.000000 24 C 7.934308 2.536680 9.768361 0.000000 25 C 2.091511 7.702243 5.217839 8.162775 0.000000 26 C 9.018190 3.022597 11.072160 1.401365 9.328253 27 C 8.099926 3.766750 9.714100 1.400856 7.980286 28 C 10.094463 4.404393 12.174933 2.421961 10.202356 29 C 9.280700 4.948084 10.948933 2.422024 8.981677 30 C 10.212158 5.203033 12.118496 2.791753 10.044058 31 C 11.474482 6.616785 13.395522 4.229699 11.162984 32 H 4.769771 4.230504 4.838547 5.697218 5.924846 33 H 3.245749 3.817195 6.102059 4.692255 3.888669 34 H 2.642764 4.444632 5.188139 5.971777 4.134688 35 H 6.321316 4.869947 5.694310 4.863364 6.510839 36 H 5.984567 5.798469 4.302638 6.375297 6.461713 37 H 6.875159 4.677856 5.930696 5.330847 7.535785 38 H 3.770889 5.622251 5.057093 5.622966 3.251048 39 H 4.680606 7.217169 3.372270 7.354248 4.238204 40 H 4.581327 8.524377 2.163054 9.986763 5.829423 41 H 5.641967 9.388801 2.141532 9.781216 5.300246 42 H 1.081185 6.861768 4.882258 8.273485 3.152428 43 H 7.557388 1.079922 9.796672 2.941687 8.488273 44 H 3.135850 8.551622 5.751295 8.774865 1.080504 45 H 9.162851 2.726985 11.317247 2.161991 9.694830 46 H 7.454511 4.031057 8.803274 2.146684 7.218491 47 H 10.968953 5.068213 13.169586 3.406310 11.139162 48 H 9.609827 5.890330 11.100701 3.406705 9.085783 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437947 32 H 6.805521 6.152504 8.075688 7.531520 8.391745 33 H 5.792506 4.971228 6.891887 6.215530 7.072668 34 H 7.002684 6.439299 8.235032 7.760562 8.567873 35 H 6.183720 4.662347 7.124147 5.845689 6.978167 36 H 7.651024 6.349336 8.708656 7.584860 8.678722 37 H 6.461459 5.534672 7.555086 6.775405 7.690738 38 H 6.961907 5.266988 7.824651 6.356916 7.560499 39 H 8.745055 6.945522 9.631521 8.025123 9.310913 40 H 11.157687 10.230719 12.393444 11.562688 12.577937 41 H 11.162471 9.422375 12.094535 10.502169 11.793664 42 H 9.287604 8.600474 10.443500 9.835942 10.691514 43 H 2.916138 4.304230 4.246812 5.302410 5.276915 44 H 9.947058 8.448381 10.720343 9.340814 10.442108 45 H 1.084505 3.404045 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398283 3.329254 0.000000 34 H 9.946556 2.562211 1.782545 0.000000 35 H 8.226752 3.061651 4.269410 4.699611 0.000000 36 H 9.963286 2.502438 4.747914 4.521918 1.777485 37 H 9.003341 2.488116 4.909122 4.831506 1.774753 38 H 8.740958 4.038715 2.567894 3.507069 3.450581 39 H 10.467903 4.300904 4.513772 4.670745 3.444592 40 H 13.942978 4.520699 6.127514 4.696286 6.453968 41 H 12.943883 5.785600 6.577218 6.217410 5.484795 42 H 12.000538 4.678434 3.636498 2.534680 6.707159 43 H 6.618985 5.166602 4.632107 5.206473 5.932544 44 H 11.472920 6.864985 4.778287 5.186482 7.124799 45 H 4.587358 6.825830 5.997084 7.006760 6.639138 46 H 4.600729 5.592531 4.467579 5.939379 3.821974 47 H 2.674336 8.951074 7.786635 9.075137 8.138866 48 H 2.673181 8.067939 6.701146 8.300421 6.074090 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963688 4.801170 0.000000 39 H 3.095284 4.632514 2.390032 0.000000 40 H 4.975802 6.201100 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297649 42 H 6.205300 6.991504 4.582175 5.346292 4.212406 43 H 6.842731 5.655000 6.600576 8.272128 9.365268 44 H 7.148475 8.296885 3.768106 4.599092 6.604730 45 H 7.950771 6.661159 7.482029 9.248877 11.196669 46 H 5.533234 4.945355 4.345640 5.923612 9.468720 47 H 9.688941 8.460603 8.858941 10.691134 13.301303 48 H 7.840340 7.199148 6.449374 8.003736 11.902738 41 42 43 44 45 41 H 0.000000 42 H 6.127947 0.000000 43 H 10.431176 7.512998 0.000000 44 H 5.503109 4.168857 9.340963 0.000000 45 H 11.600624 9.310507 2.267137 10.392940 0.000000 46 H 8.400485 8.022400 4.774020 7.654973 4.295394 47 H 13.147673 11.271203 4.702809 11.667646 2.461277 48 H 10.446553 10.255577 6.322280 9.330413 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735036039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2824 2483. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 -0.000003137 -0.000001974 2 9 0.000000491 -0.000002428 -0.000000162 3 9 -0.000000310 0.000001270 0.000000601 4 8 -0.000000314 0.000001437 0.000000668 5 7 0.000000053 -0.000001141 0.000003057 6 7 0.000000239 -0.000000160 -0.000001547 7 7 -0.000000305 0.000000232 0.000004008 8 7 -0.000000140 -0.000001226 0.000005260 9 7 -0.000000435 0.000002745 -0.000001114 10 6 -0.000000040 0.000000015 0.000000262 11 6 0.000000166 -0.000000443 -0.000001575 12 6 0.000000187 -0.000001382 0.000001476 13 6 -0.000000118 0.000000339 0.000000365 14 6 -0.000000046 0.000001006 -0.000002741 15 6 0.000000241 -0.000001127 -0.000001635 16 6 0.000000201 -0.000000865 0.000000137 17 6 -0.000000424 0.000001934 0.000000671 18 6 0.000000413 -0.000001122 -0.000001618 19 6 0.000000107 -0.000000617 0.000000222 20 6 -0.000000495 0.000002267 0.000000736 21 6 0.000000215 -0.000002038 0.000003899 22 6 0.000000680 -0.000002755 -0.000002014 23 6 -0.000000222 0.000000980 0.000000545 24 6 0.000000117 -0.000000310 -0.000001568 25 6 -0.000000289 0.000000097 0.000005265 26 6 0.000000326 -0.000001099 -0.000001986 27 6 -0.000000192 0.000001293 -0.000001034 28 6 0.000000193 -0.000000302 -0.000001920 29 6 -0.000000300 0.000002081 -0.000000897 30 6 -0.000000100 0.000001292 -0.000001361 31 6 -0.000000537 0.000002057 -0.000001104 32 1 0.000000407 -0.000001423 -0.000001924 33 1 0.000000193 -0.000001437 0.000001594 34 1 0.000000460 -0.000002604 0.000001032 35 1 -0.000000250 0.000002015 -0.000002410 36 1 -0.000000133 0.000001480 -0.000002699 37 1 0.000000117 0.000000658 -0.000004027 38 1 -0.000000430 0.000001537 0.000001883 39 1 -0.000000642 0.000002912 0.000000820 40 1 0.000000322 -0.000001607 0.000000059 41 1 -0.000000765 0.000003486 0.000000984 42 1 0.000000401 -0.000003155 0.000003461 43 1 0.000000866 -0.000003742 -0.000002083 44 1 -0.000000597 0.000001042 0.000006218 45 1 0.000000625 -0.000002367 -0.000002404 46 1 -0.000000349 0.000001938 -0.000000751 47 1 0.000000318 -0.000000977 -0.000002162 48 1 -0.000000656 0.000003349 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001707 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 0.000000038 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 16 17 18 31 DE= -1.82D-11 DEPred=-4.31D-12 R= 4.22D+00 Trust test= 4.22D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00270 0.00309 0.00448 0.00558 Eigenvalues --- 0.00800 0.00940 0.01308 0.01419 0.01478 Eigenvalues --- 0.01546 0.01807 0.01892 0.02085 0.02097 Eigenvalues --- 0.02116 0.02148 0.02154 0.02182 0.02187 Eigenvalues --- 0.02197 0.02198 0.02205 0.02212 0.02235 Eigenvalues --- 0.02240 0.02261 0.02273 0.02282 0.02303 Eigenvalues --- 0.02476 0.02501 0.02527 0.02804 0.04045 Eigenvalues --- 0.04874 0.05107 0.05256 0.05639 0.05663 Eigenvalues --- 0.05715 0.05808 0.06716 0.06954 0.07131 Eigenvalues --- 0.07738 0.08486 0.08620 0.09224 0.12450 Eigenvalues --- 0.14441 0.14909 0.15843 0.15952 0.15975 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16023 0.16030 0.16089 0.16294 0.17169 Eigenvalues --- 0.17459 0.19533 0.20333 0.20629 0.22075 Eigenvalues --- 0.22481 0.22738 0.23346 0.23849 0.24081 Eigenvalues --- 0.24301 0.24350 0.24888 0.24958 0.25001 Eigenvalues --- 0.25326 0.25636 0.25984 0.26800 0.27704 Eigenvalues --- 0.28222 0.28838 0.29483 0.30556 0.31484 Eigenvalues --- 0.32599 0.33695 0.33880 0.34167 0.34552 Eigenvalues --- 0.34565 0.34591 0.34705 0.34924 0.35189 Eigenvalues --- 0.35476 0.35497 0.35544 0.35581 0.35641 Eigenvalues --- 0.35655 0.35735 0.35896 0.36129 0.36366 Eigenvalues --- 0.37110 0.39832 0.40653 0.41960 0.42555 Eigenvalues --- 0.42858 0.43328 0.44257 0.45906 0.46093 Eigenvalues --- 0.46738 0.46791 0.47307 0.47554 0.47645 Eigenvalues --- 0.48002 0.49379 0.49682 0.50274 0.52534 Eigenvalues --- 0.52964 0.53340 0.54829 0.56655 0.60474 Eigenvalues --- 0.64756 0.65574 1.29804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.90323876D-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: 0.54313 0.45687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 -0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 -0.00000 0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 -0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 -0.00000 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0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13409 0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.433257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550709 2.613054 2 9 0 -3.555455 -0.924268 1.740461 3 9 0 -6.938803 -0.986716 -1.491118 4 8 0 -0.783505 0.306796 -1.221879 5 7 0 -2.203775 2.004654 0.784463 6 7 0 1.569202 -1.036958 0.238671 7 7 0 -1.994661 2.742598 -0.325338 8 7 0 -3.829715 3.466298 0.764777 9 7 0 8.696812 0.780430 -1.731135 10 6 0 -1.506663 -0.179503 -0.116719 11 6 0 -0.867569 -1.537872 0.290954 12 6 0 -1.387730 0.834066 1.046892 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783458 -2.491142 -0.903793 15 6 0 0.498719 -1.349545 0.899597 16 6 0 -3.934628 -0.764325 0.453206 17 6 0 -3.420330 -0.237606 -1.803041 18 6 0 2.669096 -0.932664 1.066653 19 6 0 -5.270064 -0.968420 0.153002 20 6 0 -4.752103 -0.433384 -2.158055 21 6 0 -3.306598 2.438594 1.412908 22 6 0 2.416192 -1.173745 2.389667 23 6 0 -5.651867 -0.795521 -1.168821 24 6 0 3.973881 -0.574162 0.479471 25 6 0 -2.993489 3.608017 -0.292622 26 6 0 5.158070 -0.666450 1.223112 27 6 0 4.034242 -0.131933 -0.848381 28 6 0 6.375322 -0.316910 0.660563 29 6 0 5.247050 0.218616 -1.422302 30 6 0 6.420952 0.127802 -0.666380 31 6 0 7.681611 0.489292 -1.256086 32 1 0 -1.519501 -1.969439 1.057615 33 1 0 -0.343397 1.144274 1.131715 34 1 0 -1.718776 0.407370 1.993557 35 1 0 -0.125092 -2.073261 -1.666086 36 1 0 -1.773502 -2.650983 -1.336789 37 1 0 -0.383542 -3.455395 -0.583193 38 1 0 -1.026489 1.241676 -1.341739 39 1 0 -2.695115 0.039236 -2.559145 40 1 0 -5.980299 -1.248877 0.920534 41 1 0 -5.093708 -0.310261 -3.178582 42 1 0 -3.674653 1.985542 2.322985 43 1 0 3.095485 -1.143397 3.228637 44 1 0 -3.115050 4.364791 -1.054202 45 1 0 5.135346 -1.025063 2.246358 46 1 0 3.117369 -0.064712 -1.421871 47 1 0 7.289541 -0.391526 1.238410 48 1 0 5.290709 0.563027 -2.449420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531303 4.239657 6.295503 0.000000 5 N 4.975475 3.364454 6.045416 2.987523 0.000000 6 N 2.561247 5.341365 8.682214 3.078005 4.876950 7 N 5.885809 4.488820 6.301695 2.864230 1.349055 8 N 7.044992 4.506023 5.880886 4.817536 2.186429 9 N 9.345260 12.848191 15.736990 9.505792 11.253877 10 C 3.802594 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569786 2.876075 6.369549 2.406330 1.450888 13 C 4.990080 2.363666 4.129338 2.416664 2.826817 14 C 3.953245 4.138979 6.363688 2.815961 5.007962 15 C 1.744572 4.162240 7.820735 2.981313 4.308988 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219568 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260921 9.942678 4.323667 5.696696 19 C 6.536530 2.337062 2.342681 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593083 21 C 5.820166 3.387928 5.775727 4.225241 1.341441 22 C 1.715290 6.012011 10.129728 5.047111 5.832923 23 C 7.480434 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642223 11.096850 5.128684 6.701249 25 C 7.009114 4.999083 6.173610 4.079902 2.086752 26 C 4.698521 8.732676 12.401772 6.498269 7.843721 27 C 4.972870 8.058126 11.025039 4.852079 6.792940 28 C 6.073786 10.007767 13.503492 7.428419 8.888527 29 C 6.290299 9.423023 12.245513 6.034529 7.973364 30 C 6.755977 10.316416 13.431507 7.228058 8.945023 31 C 8.189678 11.715336 14.696610 8.467152 10.206910 32 H 2.789424 2.388257 6.068824 3.304396 4.041813 33 H 3.266491 3.868689 7.410786 2.536626 2.078904 34 H 3.217351 2.282697 6.429239 3.350206 2.061176 35 H 4.400412 4.969119 6.902018 2.509083 5.191869 36 H 4.818654 3.953021 5.428990 3.121179 5.134180 37 H 3.891853 4.676217 7.063296 3.836923 5.915730 38 H 5.159606 4.537283 6.320087 0.973348 2.547327 39 H 6.418900 4.489447 4.494680 2.348216 3.909475 40 H 6.953983 2.580216 2.608357 5.832385 4.986593 41 H 8.325987 5.190396 2.590270 4.773604 5.423677 42 H 5.677674 2.969939 5.834070 4.872678 2.128590 43 H 2.451438 6.818921 11.089976 6.079204 6.630713 44 H 7.964985 5.998186 6.591707 4.683112 3.127517 45 H 4.424202 8.706097 12.639433 6.988227 8.073352 46 H 4.904723 7.434095 10.098588 3.923625 6.120846 47 H 6.774718 10.869674 14.500012 8.468456 9.801571 48 H 7.116436 9.900594 12.364506 6.202304 8.288762 6 7 8 9 10 6 N 0.000000 7 N 5.225348 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614844 10.960564 13.052101 0.000000 10 C 3.212861 2.969905 4.411969 10.374907 0.000000 11 C 2.488272 4.469069 5.834427 10.046927 1.555572 12 C 3.591294 2.427730 3.601601 10.460320 1.547726 13 C 4.647678 3.294076 4.151067 11.797860 1.531821 14 C 2.992471 5.403115 6.896006 10.062961 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534453 16 C 5.514753 4.082659 4.243377 12.911657 2.561610 17 C 5.450045 3.619081 4.525504 12.160046 2.551310 18 C 1.380651 6.098838 7.853442 6.862628 4.405063 19 C 6.840146 4.972798 4.702722 14.201481 3.854650 20 C 6.787304 4.587940 4.959966 13.510327 3.842446 21 C 6.101780 2.198885 1.322838 12.518640 3.526182 22 C 2.315790 6.493428 7.948687 7.761829 4.760176 23 C 7.360921 5.157994 5.022165 14.445913 4.320777 24 C 2.460619 6.875471 8.792202 5.387743 5.526984 25 C 6.532703 1.321998 1.355526 12.113121 4.072702 26 C 3.739835 8.073466 9.903028 4.831535 6.815491 27 C 2.842037 6.699565 8.797236 4.832310 5.589205 28 C 4.878037 8.966003 10.884223 3.509087 7.921409 29 C 4.226330 7.747012 9.885263 3.508827 6.890260 30 C 5.071021 8.819071 10.875199 2.595990 7.952587 31 C 6.474974 9.978673 12.060559 1.158044 9.282770 32 H 3.328705 4.933723 5.913550 10.941296 2.140817 33 H 3.035348 2.721087 4.204861 9.489661 2.159667 34 H 3.997062 3.302526 3.914461 11.067835 2.200609 35 H 2.751846 5.337170 7.093662 9.272205 2.809910 36 H 4.032471 5.492054 6.787173 11.025315 2.769113 37 H 3.215200 6.409158 7.848756 10.085277 3.494348 38 H 3.798352 2.055042 4.152642 9.742020 1.936747 39 H 5.212520 3.576128 4.907191 11.446002 2.725015 40 H 7.583192 5.776623 5.184799 15.052143 4.715175 41 H 7.523302 5.202407 5.604476 13.909103 4.717944 42 H 6.401397 3.226317 2.155155 13.074453 3.916601 43 H 3.358685 7.324020 8.676306 7.724980 5.770638 44 H 7.265854 2.101910 2.150981 12.362280 4.910844 45 H 4.092472 8.464390 10.136061 5.635982 7.100379 46 H 2.469713 5.934326 8.093914 5.651557 4.806066 47 H 5.842802 9.922925 11.779006 3.488852 8.902501 48 H 4.861625 7.895496 10.096642 3.487799 7.224756 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494030 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424880 5.880402 4.269852 2.216356 19 C 4.441314 4.372701 2.449605 4.854393 5.829366 20 C 4.723045 4.816339 2.436794 4.643026 6.144894 21 C 4.797908 2.527950 3.431164 6.002968 5.393878 22 C 3.914111 4.506014 6.162183 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162052 6.512680 24 C 4.940031 5.572427 7.019641 5.312297 3.585314 25 C 5.598238 3.473840 4.010420 6.515942 6.180155 26 C 6.159270 6.717893 8.317087 6.569244 4.720258 27 C 5.225179 5.824344 7.024706 5.364622 4.127703 28 C 7.354374 7.857415 9.422431 7.643469 5.971427 29 C 6.588556 7.106054 8.298935 6.631641 5.513347 30 C 7.537472 8.025560 9.413557 7.669338 6.301403 31 C 8.921390 9.363521 10.722137 8.981341 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033279 35 H 2.160537 4.172176 3.510135 1.090486 2.737816 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697344 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735005 3.917207 2.133553 3.577350 4.908379 40 H 5.159447 5.044433 3.426071 5.646109 6.479833 41 H 5.604013 5.735711 3.423558 5.339397 6.999064 42 H 4.941996 2.860827 3.752117 6.229912 5.528641 43 H 4.948877 5.363728 7.158861 5.825769 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334158 6.888077 8.583631 6.863314 4.839149 46 H 4.580797 5.215219 6.173497 4.623031 3.727914 47 H 8.291575 8.765488 10.410269 8.612243 6.866430 48 H 7.060298 7.543156 8.550196 6.972260 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402078 4.185368 6.869803 4.129201 4.805155 22 C 6.652098 7.247078 1.368373 8.007706 8.521406 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745805 1.475049 9.258106 9.116971 25 C 4.534244 4.153597 7.384462 5.130803 4.785967 26 C 9.125759 9.106616 2.508055 10.487244 10.473688 27 C 8.099193 7.516195 2.484381 9.395349 8.888531 28 C 10.321736 10.101012 3.778912 11.674635 11.479450 29 C 9.422681 8.687727 3.763800 10.700483 10.047363 30 C 10.454061 9.913443 4.266663 11.770851 11.286150 31 C 11.808058 11.139149 5.704593 13.109399 12.500485 32 H 2.765944 3.846524 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659648 5.449165 5.722612 34 H 2.942032 4.210159 4.680627 4.229904 5.209973 35 H 4.551623 3.774517 4.071402 5.567808 4.933605 36 H 3.381424 2.958686 5.335338 4.156494 3.803194 37 H 4.574515 4.589584 4.290078 5.532190 5.540493 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335480 4.693735 7.094889 3.997506 5.204980 43 H 7.567641 8.282155 2.213682 8.914738 9.544904 44 H 5.408494 4.672901 8.125110 5.877462 5.188537 45 H 9.249206 9.498280 2.735440 10.614043 10.840230 46 H 7.330486 6.551084 2.673395 8.581721 7.912426 47 H 11.257774 11.134427 4.655195 12.619611 12.511551 48 H 9.761861 8.771603 4.633866 10.983981 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837643 0.000000 23 C 4.756586 8.826067 0.000000 24 C 7.934316 2.536680 9.768361 0.000000 25 C 2.091511 7.702244 5.217839 8.162780 0.000000 26 C 9.018199 3.022597 11.072160 1.401365 9.328259 27 C 8.099936 3.766750 9.714100 1.400856 7.980294 28 C 10.094473 4.404393 12.174933 2.421960 10.202364 29 C 9.280712 4.948084 10.948933 2.422023 8.981687 30 C 10.212170 5.203033 12.118495 2.791753 10.044068 31 C 11.474495 6.616785 13.395522 4.229699 11.162996 32 H 4.769769 4.230504 4.838548 5.697218 5.924845 33 H 3.245750 3.817196 6.102059 4.692263 3.888669 34 H 2.642764 4.444635 5.188139 5.971784 4.134688 35 H 6.321314 4.869947 5.694307 4.863362 6.510839 36 H 5.984564 5.798469 4.302635 6.375296 6.461713 37 H 6.875157 4.677856 5.930694 5.330844 7.535784 38 H 3.770887 5.622250 5.057094 5.622968 3.251047 39 H 4.680602 7.217168 3.372270 7.354247 4.238201 40 H 4.581326 8.524379 2.163054 9.986764 5.829424 41 H 5.641962 9.388801 2.141532 9.781215 5.300244 42 H 1.081185 6.861773 4.882253 8.273494 3.152428 43 H 7.557393 1.079922 9.796674 2.941687 8.488274 44 H 3.135850 8.551623 5.751295 8.774870 1.080504 45 H 9.162859 2.726985 11.317248 2.161991 9.694834 46 H 7.454519 4.031057 8.803273 2.146684 7.218499 47 H 10.968964 5.068214 13.169586 3.406310 11.139170 48 H 9.609839 5.890330 11.100700 3.406705 9.085795 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805521 6.152504 8.075688 7.531520 8.391744 33 H 5.792513 4.971237 6.891896 6.215541 7.072678 34 H 7.002691 6.439307 8.235040 7.760571 8.567882 35 H 6.183719 4.662345 7.124146 5.845686 6.978165 36 H 7.651023 6.349334 8.708654 7.584858 8.678719 37 H 6.461456 5.534667 7.555082 6.775399 7.690732 38 H 6.961908 5.266991 7.824654 6.356920 7.560502 39 H 8.745054 6.945521 9.631520 8.025122 9.310912 40 H 11.157689 10.230720 12.393446 11.562689 12.577939 41 H 11.162469 9.422373 12.094533 10.502167 11.793662 42 H 9.287614 8.600484 10.443512 9.835954 10.691527 43 H 2.916139 4.304230 4.246813 5.302410 5.276916 44 H 9.947063 8.448388 10.720350 9.340824 10.442118 45 H 1.084505 3.404045 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398294 3.329252 0.000000 34 H 9.946566 2.562210 1.782545 0.000000 35 H 8.226749 3.061651 4.269412 4.699612 0.000000 36 H 9.963283 2.502437 4.747915 4.521916 1.777485 37 H 9.003335 2.488116 4.909122 4.831506 1.774753 38 H 8.740962 4.038715 2.567894 3.507069 3.450583 39 H 10.467901 4.300906 4.513772 4.670745 3.444592 40 H 13.942980 4.520699 6.127514 4.696287 6.453964 41 H 12.943881 5.785602 6.577217 6.217409 5.484793 42 H 12.000552 4.678431 3.636499 2.534681 6.707157 43 H 6.618986 5.166602 4.632108 5.206477 5.932544 44 H 11.472931 6.864985 4.778287 5.186482 7.124799 45 H 4.587358 6.825829 5.997089 7.006766 6.639138 46 H 4.600729 5.592531 4.467589 5.939386 3.821971 47 H 2.674336 8.951073 7.786642 9.075145 8.138865 48 H 2.673181 8.067939 6.701158 8.300431 6.074086 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963691 4.801171 0.000000 39 H 3.095287 4.632515 2.390032 0.000000 40 H 4.975796 6.201097 5.988403 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297649 42 H 6.205295 6.991501 4.582174 5.346288 4.212403 43 H 6.842731 5.654999 6.600574 8.272127 9.365271 44 H 7.148475 8.296885 3.768105 4.599090 6.604733 45 H 7.950770 6.661156 7.482029 9.248876 11.196672 46 H 5.533232 4.945351 4.345645 5.923611 9.468720 47 H 9.688939 8.460599 8.858943 10.691133 13.301306 48 H 7.840337 7.199142 6.449380 8.003735 11.902739 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431177 7.513004 0.000000 44 H 5.503107 4.168857 9.340963 0.000000 45 H 11.600623 9.310516 2.267137 10.392943 0.000000 46 H 8.400483 8.022410 4.774020 7.654981 4.295394 47 H 13.147672 11.271216 4.702810 11.667653 2.461277 48 H 10.446551 10.255589 6.322280 9.330425 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733708268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000760 -0.000003145 -0.000001966 2 9 0.000000491 -0.000002403 -0.000000147 3 9 -0.000000320 0.000001292 0.000000612 4 8 -0.000000341 0.000001400 0.000000662 5 7 0.000000008 -0.000001119 0.000003087 6 7 0.000000128 -0.000000200 -0.000001550 7 7 -0.000000361 0.000000114 0.000003940 8 7 -0.000000088 -0.000001179 0.000005330 9 7 -0.000000441 0.000002806 -0.000001097 10 6 -0.000000018 -0.000000006 0.000000287 11 6 0.000000157 -0.000000420 -0.000001567 12 6 0.000000179 -0.000001385 0.000001476 13 6 -0.000000133 0.000000332 0.000000356 14 6 -0.000000043 0.000001020 -0.000002752 15 6 0.000000327 -0.000001111 -0.000001693 16 6 0.000000213 -0.000000867 0.000000114 17 6 -0.000000411 0.000001905 0.000000683 18 6 0.000000325 -0.000001101 -0.000001642 19 6 0.000000093 -0.000000588 0.000000220 20 6 -0.000000480 0.000002260 0.000000732 21 6 0.000000271 -0.000002036 0.000003919 22 6 0.000000686 -0.000002809 -0.000001935 23 6 -0.000000225 0.000000980 0.000000554 24 6 0.000000135 -0.000000327 -0.000001579 25 6 -0.000000308 0.000000126 0.000005252 26 6 0.000000424 -0.000001130 -0.000001959 27 6 -0.000000179 0.000001332 -0.000001132 28 6 0.000000200 -0.000000274 -0.000002022 29 6 -0.000000209 0.000002098 -0.000000830 30 6 -0.000000061 0.000001321 -0.000001371 31 6 -0.000000650 0.000001978 -0.000001062 32 1 0.000000413 -0.000001434 -0.000001934 33 1 0.000000186 -0.000001431 0.000001596 34 1 0.000000464 -0.000002587 0.000001016 35 1 -0.000000253 0.000002007 -0.000002403 36 1 -0.000000127 0.000001479 -0.000002696 37 1 0.000000119 0.000000662 -0.000004030 38 1 -0.000000419 0.000001543 0.000001871 39 1 -0.000000637 0.000002890 0.000000817 40 1 0.000000320 -0.000001588 0.000000063 41 1 -0.000000768 0.000003479 0.000000978 42 1 0.000000420 -0.000003125 0.000003452 43 1 0.000000884 -0.000003736 -0.000002066 44 1 -0.000000602 0.000001038 0.000006209 45 1 0.000000615 -0.000002385 -0.000002397 46 1 -0.000000362 0.000001939 -0.000000742 47 1 0.000000296 -0.000000981 -0.000002159 48 1 -0.000000677 0.000003365 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001707 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 0.000000051 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 16 17 18 32 DE= -1.55D-11 DEPred=-2.43D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00255 0.00370 0.00463 0.00569 Eigenvalues --- 0.00807 0.00929 0.01244 0.01413 0.01474 Eigenvalues --- 0.01542 0.01818 0.01878 0.02090 0.02098 Eigenvalues --- 0.02112 0.02148 0.02153 0.02185 0.02189 Eigenvalues --- 0.02194 0.02199 0.02208 0.02213 0.02228 Eigenvalues --- 0.02239 0.02262 0.02272 0.02281 0.02306 Eigenvalues --- 0.02486 0.02505 0.02527 0.02801 0.04045 Eigenvalues --- 0.04873 0.05097 0.05259 0.05639 0.05674 Eigenvalues --- 0.05715 0.05807 0.06698 0.06893 0.06980 Eigenvalues --- 0.07699 0.08435 0.08634 0.09225 0.12408 Eigenvalues --- 0.14161 0.14946 0.15909 0.15950 0.15972 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16008 Eigenvalues --- 0.16024 0.16047 0.16095 0.16284 0.17173 Eigenvalues --- 0.17395 0.19231 0.20351 0.20827 0.22074 Eigenvalues --- 0.22475 0.22741 0.23330 0.23839 0.24048 Eigenvalues --- 0.24298 0.24418 0.24873 0.24940 0.25000 Eigenvalues --- 0.25330 0.25617 0.25971 0.26833 0.27712 Eigenvalues --- 0.28211 0.28851 0.29492 0.30614 0.31456 Eigenvalues --- 0.32627 0.33671 0.33914 0.34145 0.34552 Eigenvalues --- 0.34567 0.34598 0.34716 0.34921 0.35106 Eigenvalues --- 0.35476 0.35497 0.35553 0.35568 0.35634 Eigenvalues --- 0.35660 0.35722 0.35899 0.36126 0.36366 Eigenvalues --- 0.37020 0.39756 0.40457 0.41975 0.42483 Eigenvalues --- 0.42799 0.43351 0.44212 0.45841 0.45990 Eigenvalues --- 0.46700 0.46786 0.47274 0.47512 0.47647 Eigenvalues --- 0.47982 0.49268 0.49404 0.50143 0.52553 Eigenvalues --- 0.52951 0.53270 0.54825 0.56662 0.60405 Eigenvalues --- 0.64574 0.65567 1.29781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.53944803D-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= 1.38438986D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00805 D104 -3.12056 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13517 D106 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.271962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757805 -1.550742 2.613041 2 9 0 -3.555447 -0.924252 1.740467 3 9 0 -6.938819 -0.986687 -1.491087 4 8 0 -0.783509 0.306776 -1.221899 5 7 0 -2.203750 2.004648 0.784453 6 7 0 1.569197 -1.036974 0.238663 7 7 0 -1.994646 2.742585 -0.325355 8 7 0 -3.829674 3.466310 0.764788 9 7 0 8.696799 0.780488 -1.731105 10 6 0 -1.506661 -0.179516 -0.116732 11 6 0 -0.867574 -1.537889 0.290939 12 6 0 -1.387711 0.834054 1.046876 13 6 0 -2.976280 -0.397521 -0.489788 14 6 0 -0.783465 -2.491156 -0.903811 15 6 0 0.498713 -1.349569 0.899585 16 6 0 -3.934627 -0.764313 0.453213 17 6 0 -3.420341 -0.237614 -1.803040 18 6 0 2.669089 -0.932681 1.066649 19 6 0 -5.270067 -0.968397 0.153021 20 6 0 -4.752118 -0.433382 -2.158043 21 6 0 -3.306557 2.438603 1.412914 22 6 0 2.416182 -1.173772 2.389660 23 6 0 -5.651878 -0.795503 -1.168800 24 6 0 3.973873 -0.574166 0.479472 25 6 0 -2.993464 3.608015 -0.292625 26 6 0 5.158057 -0.666423 1.223126 27 6 0 4.034239 -0.131955 -0.848385 28 6 0 6.375308 -0.316868 0.660584 29 6 0 5.247046 0.218609 -1.422299 30 6 0 6.420942 0.127827 -0.666365 31 6 0 7.681600 0.489335 -1.256063 32 1 0 -1.519509 -1.969455 1.057598 33 1 0 -0.343374 1.144256 1.131688 34 1 0 -1.718750 0.407363 1.993545 35 1 0 -0.125095 -2.073276 -1.666101 36 1 0 -1.773509 -2.650990 -1.336810 37 1 0 -0.383556 -3.455412 -0.583213 38 1 0 -1.026488 1.241656 -1.341760 39 1 0 -2.695128 0.039216 -2.559151 40 1 0 -5.980300 -1.248842 0.920560 41 1 0 -5.093729 -0.310262 -3.178569 42 1 0 -3.674603 1.985560 2.322999 43 1 0 3.095473 -1.143427 3.228632 44 1 0 -3.115029 4.364787 -1.054207 45 1 0 5.135330 -1.025020 2.246377 46 1 0 3.117370 -0.064757 -1.421884 47 1 0 7.289522 -0.391458 1.238441 48 1 0 5.290708 0.563007 -2.449421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444999 0.000000 3 F 8.740712 4.679107 0.000000 4 O 4.531312 4.239656 6.295502 0.000000 5 N 4.975473 3.364447 6.045415 2.987525 0.000000 6 N 2.561247 5.341358 8.682218 3.078008 4.876934 7 N 5.885814 4.488809 6.301686 2.864230 1.349055 8 N 7.044985 4.506017 5.880896 4.817541 2.186429 9 N 9.345259 12.848171 15.736997 9.505784 11.253825 10 C 3.802595 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114859 6.351335 2.387160 3.818179 12 C 3.569785 2.876072 6.369549 2.406330 1.450887 13 C 4.990076 2.363666 4.129338 2.416664 2.826819 14 C 3.953244 4.138995 6.363702 2.815954 5.007963 15 C 1.744572 4.162234 7.820734 2.981319 4.308982 16 C 5.225155 1.351436 3.585376 3.725960 3.282195 17 C 6.219564 3.611948 3.610832 2.754445 3.633587 18 C 2.535022 6.260907 9.942677 4.323672 5.696674 19 C 6.536518 2.337062 2.342682 4.862682 4.317407 20 C 7.373669 4.107476 2.352155 4.144160 4.593088 21 C 5.820156 3.387924 5.775739 4.225246 1.341441 22 C 1.715290 6.011994 10.129721 5.047118 5.832908 23 C 7.480425 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642207 11.096852 5.128685 6.701218 25 C 7.009114 4.999073 6.173607 4.079906 2.086752 26 C 4.698521 8.732655 12.401771 6.498266 7.843676 27 C 4.972871 8.058115 11.025045 4.852081 6.792917 28 C 6.073786 10.007745 13.503493 7.428414 8.888476 29 C 6.290299 9.423010 12.245521 6.034528 7.973334 30 C 6.755977 10.316397 13.431512 7.228054 8.944979 31 C 8.189677 11.715316 14.696616 8.467146 10.206861 32 H 2.789423 2.388264 6.068818 3.304395 4.041817 33 H 3.266499 3.868688 7.410786 2.536624 2.078904 34 H 3.217340 2.282696 6.429242 3.350206 2.061176 35 H 4.400411 4.969133 6.902039 2.509078 5.191867 36 H 4.818654 3.953045 5.429008 3.121167 5.134182 37 H 3.891852 4.676233 7.063308 3.836918 5.915731 38 H 5.159616 4.537281 6.320084 0.973348 2.547329 39 H 6.418900 4.489447 4.494680 2.348216 3.909484 40 H 6.953969 2.580217 2.608357 5.832385 4.986587 41 H 8.325982 5.190396 2.590270 4.773603 5.423682 42 H 5.677657 2.969940 5.834091 4.872684 2.128590 43 H 2.451438 6.818901 11.089965 6.079212 6.630697 44 H 7.964988 5.998175 6.591700 4.683115 3.127517 45 H 4.424201 8.706073 12.639430 6.988224 8.073302 46 H 4.904724 7.434089 10.098598 3.923632 6.120840 47 H 6.774717 10.869648 14.500011 8.468449 9.801512 48 H 7.116437 9.900584 12.364517 6.202304 8.288737 6 7 8 9 10 6 N 0.000000 7 N 5.225338 0.000000 8 N 7.050120 2.253778 0.000000 9 N 7.614845 10.960518 13.052036 0.000000 10 C 3.212856 2.969903 4.411974 10.374893 0.000000 11 C 2.488273 4.469068 5.834431 10.046928 1.555572 12 C 3.591276 2.427730 3.601601 10.460276 1.547727 13 C 4.647677 3.294071 4.151076 11.797853 1.531821 14 C 2.992476 5.403111 6.896014 10.062976 2.546799 15 C 1.296329 4.946012 6.476557 8.869402 2.534452 16 C 5.514750 4.082649 4.243379 12.911646 2.561610 17 C 5.450048 3.619080 4.525521 12.160049 2.551309 18 C 1.380651 6.098826 7.853418 6.862628 4.405058 19 C 6.840145 4.972787 4.702725 14.201475 3.854650 20 C 6.787309 4.587937 4.959984 13.510335 3.842446 21 C 6.101761 2.198885 1.322839 12.518577 3.526186 22 C 2.315790 6.493424 7.948666 7.761829 4.760173 23 C 7.360924 5.157986 5.022175 14.445916 4.320777 24 C 2.460619 6.875449 8.792167 5.387743 5.526976 25 C 6.532692 1.321998 1.355525 12.113067 4.072703 26 C 3.739838 8.073431 9.902972 4.831535 6.815480 27 C 2.842035 6.699551 8.797213 4.832310 5.589199 28 C 4.878039 8.965961 10.884161 3.509086 7.921396 29 C 4.226329 7.746990 9.885230 3.508827 6.890252 30 C 5.071022 8.819035 10.875146 2.595990 7.952575 31 C 6.474974 9.978631 12.060499 1.158044 9.282757 32 H 3.328706 4.933724 5.913556 10.941298 2.140817 33 H 3.035323 2.721089 4.204859 9.489607 2.159666 34 H 3.997039 3.302526 3.914461 11.067787 2.200609 35 H 2.751850 5.337166 7.093669 9.272218 2.809910 36 H 4.032474 5.492048 6.787186 11.025328 2.769112 37 H 3.215209 6.409155 7.848763 10.085304 3.494348 38 H 3.798352 2.055042 4.152648 9.742000 1.936747 39 H 5.212525 3.576132 4.907212 11.446010 2.725015 40 H 7.583190 5.776610 5.184797 15.052134 4.715175 41 H 7.523309 5.202405 5.604497 13.909118 4.717944 42 H 6.401376 3.226317 2.155155 13.074385 3.916607 43 H 3.358685 7.324017 8.676282 7.724979 5.770635 44 H 7.265846 2.101910 2.150981 12.362228 4.910845 45 H 4.092476 8.464349 10.135998 5.635981 7.100367 46 H 2.469709 5.934329 8.093911 5.651556 4.806065 47 H 5.842804 9.922875 11.778932 3.488852 8.902486 48 H 4.861623 7.895479 10.096617 3.487798 7.224749 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530758 3.902219 3.059928 0.000000 15 C 1.507533 2.889377 3.861648 2.489867 0.000000 16 C 3.167266 3.064963 1.393635 3.841006 4.494027 17 C 3.548533 3.660885 1.395490 3.583320 4.888723 18 C 3.670965 4.424858 5.880398 4.269857 2.216357 19 C 4.441317 4.372700 2.449605 4.854409 5.829364 20 C 4.723043 4.816341 2.436794 4.643031 6.144894 21 C 4.797912 2.527950 3.431174 6.002977 5.393870 22 C 3.914111 4.506000 6.162177 4.777048 2.434731 23 C 5.056832 5.074230 2.788956 5.162064 6.512679 24 C 4.940032 5.572397 7.019636 5.312305 3.585314 25 C 5.598240 3.473840 4.010422 6.515944 6.180154 26 C 6.159273 6.717854 8.317080 6.569261 4.720259 27 C 5.225177 5.824321 7.024705 5.364622 4.127702 28 C 7.354377 7.857372 9.422423 7.643487 5.971428 29 C 6.588554 7.106025 8.298933 6.631646 5.513347 30 C 7.537473 8.025522 9.413551 7.669350 6.301404 31 C 8.921391 9.363479 10.722131 8.981354 7.721544 32 H 1.095004 2.806626 2.643399 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189648 2.642375 34 H 2.721650 1.089879 2.897613 4.203670 3.033266 35 H 2.160537 4.172171 3.510146 1.090486 2.737816 36 H 2.170088 4.239851 2.691139 1.092347 3.443567 37 H 2.162247 4.697344 4.010193 1.092017 2.722438 38 H 3.227511 2.449939 2.685972 3.766263 3.750241 39 H 3.735000 3.917210 2.133553 3.577344 4.908380 40 H 5.159451 5.044431 3.426071 5.646128 6.479830 41 H 5.604011 5.735714 3.423558 5.339400 6.999065 42 H 4.942001 2.860827 3.752132 6.229925 5.528631 43 H 4.948877 5.363714 7.158855 5.825772 3.494298 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334164 6.888035 8.583622 6.863336 4.839153 46 H 4.580792 5.215208 6.173500 4.623021 3.727911 47 H 8.291579 8.765440 10.410259 8.612264 6.866432 48 H 7.060295 7.543131 8.550196 6.972259 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634284 6.767525 0.000000 19 C 1.383895 2.789571 7.991633 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402083 4.185384 6.869775 4.129207 4.805172 22 C 6.652087 7.247077 1.368373 8.007694 8.521403 23 C 2.362383 2.386055 8.617108 1.386681 1.385389 24 C 7.910830 7.745807 1.475049 9.258101 9.116975 25 C 4.534238 4.153605 7.384447 5.130796 4.785973 26 C 9.125747 9.106617 2.508055 10.487235 10.473690 27 C 8.099189 7.516202 2.484381 9.395348 8.888539 28 C 10.321723 10.101013 3.778912 11.674625 11.479453 29 C 9.422676 8.687733 3.763801 10.700481 10.047373 30 C 10.454051 9.913447 4.266663 11.770846 11.286157 31 C 11.808048 11.139153 5.704593 13.109393 12.500493 32 H 2.765944 3.846516 4.315013 3.985858 4.811406 33 H 4.123113 4.471008 3.659622 5.449164 5.722612 34 H 2.942033 4.210162 4.680597 4.229906 5.209977 35 H 4.551639 3.774527 4.071406 5.567828 4.933620 36 H 3.381444 2.958684 5.335342 4.156517 3.803199 37 H 4.574528 4.589583 4.290088 5.532204 5.540496 38 H 3.962716 2.851587 4.917872 5.012651 4.165620 39 H 3.355049 1.083638 6.547200 3.873173 2.148358 40 H 2.153591 3.872204 8.656398 1.082680 3.413385 41 H 3.839208 2.167391 8.869646 3.400548 1.083203 42 H 3.335493 4.693756 7.094855 3.997521 5.205003 43 H 7.567627 8.282153 2.213683 8.914723 9.544900 44 H 5.408487 4.672907 8.125098 5.877452 5.188539 45 H 9.249191 9.498279 2.735440 10.614031 10.840230 46 H 7.330487 6.551094 2.673395 8.581725 7.912437 47 H 11.257759 11.134426 4.655195 12.619599 12.511553 48 H 9.761858 8.771612 4.633866 10.983983 10.096338 21 22 23 24 25 21 C 0.000000 22 C 6.837619 0.000000 23 C 4.756598 8.826060 0.000000 24 C 7.934277 2.536680 9.768362 0.000000 25 C 2.091511 7.702234 5.217837 8.162754 0.000000 26 C 9.018143 3.022595 11.072158 1.401365 9.328216 27 C 8.099909 3.766752 9.714105 1.400857 7.980278 28 C 10.094411 4.404392 12.174931 2.421961 10.202313 29 C 9.280676 4.948086 10.948938 2.422024 8.981662 30 C 10.212117 5.203033 12.118498 2.791753 10.044025 31 C 11.474436 6.616785 13.395524 4.229699 11.162946 32 H 4.769776 4.230504 4.838542 5.697219 5.924847 33 H 3.245747 3.817185 6.102059 4.692226 3.888669 34 H 2.642763 4.444610 5.188142 5.971748 4.134688 35 H 6.321320 4.869948 5.694326 4.863369 6.510841 36 H 5.984578 5.798471 4.302651 6.375303 6.461714 37 H 6.875164 4.677861 5.930704 5.330860 7.535786 38 H 3.770893 5.622256 5.057091 5.622962 3.251051 39 H 4.680620 7.217171 3.372270 7.354254 4.238215 40 H 4.581327 8.524365 2.163054 9.986756 5.829414 41 H 5.641982 9.388801 2.141532 9.781223 5.300253 42 H 1.081185 6.861740 4.882274 8.273450 3.152428 43 H 7.557365 1.079922 9.796664 2.941688 8.488263 44 H 3.135850 8.551617 5.751290 8.774849 1.080504 45 H 9.162795 2.726981 11.317243 2.161991 9.694784 46 H 7.454511 4.031060 8.803281 2.146684 7.218502 47 H 10.968892 5.068211 13.169583 3.406310 11.139109 48 H 9.609811 5.890332 11.100709 3.406704 9.085777 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455584 2.455194 1.437946 32 H 6.805525 6.152503 8.075692 7.531519 8.391746 33 H 5.792466 4.971207 6.891844 6.215503 7.072631 34 H 7.002645 6.439279 8.234991 7.760538 8.567838 35 H 6.183734 4.662344 7.124161 5.845689 6.978175 36 H 7.651038 6.349333 8.708670 7.584860 8.678730 37 H 6.461485 5.534672 7.555113 6.775410 7.690755 38 H 6.961896 5.266989 7.824638 6.356913 7.560488 39 H 8.745059 6.945531 9.631526 8.025132 9.310920 40 H 11.157676 10.230717 12.393434 11.562686 12.577931 41 H 11.162476 9.422385 12.094542 10.502182 11.793674 42 H 9.287551 8.600452 10.443443 9.835914 10.691468 43 H 2.916135 4.304233 4.246810 5.302412 5.276916 44 H 9.947023 8.448377 10.720303 9.340803 10.442079 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800973 0.000000 33 H 8.398243 3.329260 0.000000 34 H 9.946519 2.562218 1.782545 0.000000 35 H 8.226761 3.061651 4.269400 4.699609 0.000000 36 H 9.963295 2.502438 4.747911 4.521924 1.777485 37 H 9.003360 2.488115 4.909119 4.831507 1.774753 38 H 8.740945 4.038715 2.567893 3.507069 3.450577 39 H 10.467909 4.300896 4.513773 4.670748 3.444595 40 H 13.942971 4.520699 6.127513 4.696288 6.453985 41 H 12.943895 5.785592 6.577218 6.217414 5.484806 42 H 12.000488 4.678441 3.636495 2.534680 6.707166 43 H 6.618985 5.166601 4.632099 5.206451 5.932545 44 H 11.472884 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825836 5.997041 7.006716 6.639157 46 H 4.600729 5.592526 4.467572 5.939370 3.821959 47 H 2.674336 8.951079 7.786586 9.075090 8.138884 48 H 2.673181 8.067937 6.701125 8.300402 6.074084 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963680 4.801167 0.000000 39 H 3.095271 4.632507 2.390034 0.000000 40 H 4.975824 6.201115 5.988399 4.955787 0.000000 41 H 4.460374 6.230054 4.724909 2.501819 4.297649 42 H 6.205317 6.991512 4.582179 5.346308 4.212414 43 H 6.842733 5.655005 6.600581 8.272130 9.365253 44 H 7.148473 8.296885 3.768109 4.599102 6.604719 45 H 7.950791 6.661193 7.482015 9.248880 11.196657 46 H 5.533221 4.945341 4.345652 5.923624 9.468722 47 H 9.688960 8.460637 8.858923 10.691138 13.301291 48 H 7.840334 7.199146 6.449375 8.003747 11.902738 41 42 43 44 45 41 H 0.000000 42 H 6.127966 0.000000 43 H 10.431175 7.512966 0.000000 44 H 5.503113 4.168857 9.340957 0.000000 45 H 11.600628 9.310445 2.267127 10.392897 0.000000 46 H 8.400498 8.022397 4.774025 7.654989 4.295394 47 H 13.147680 11.271136 4.702804 11.667596 2.461276 48 H 10.446568 10.255557 6.322284 9.330411 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617405 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6741976283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000001 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2760 1903. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003244 -0.000001996 2 9 0.000000521 -0.000002445 -0.000000194 3 9 -0.000000310 0.000001268 0.000000596 4 8 -0.000000242 0.000001461 0.000000640 5 7 -0.000000015 -0.000001250 0.000002968 6 7 0.000000278 -0.000000121 -0.000001579 7 7 -0.000000298 0.000000378 0.000004055 8 7 -0.000000111 -0.000001262 0.000005231 9 7 -0.000000486 0.000002694 -0.000001102 10 6 -0.000000058 0.000000118 0.000000256 11 6 0.000000293 -0.000000564 -0.000001547 12 6 0.000000235 -0.000001394 0.000001457 13 6 -0.000000057 0.000000329 0.000000409 14 6 -0.000000034 0.000001021 -0.000002693 15 6 0.000000103 -0.000001006 -0.000001596 16 6 0.000000199 -0.000000839 0.000000191 17 6 -0.000000460 0.000001947 0.000000610 18 6 0.000000602 -0.000001165 -0.000001591 19 6 0.000000047 -0.000000622 0.000000167 20 6 -0.000000507 0.000002259 0.000000730 21 6 0.000000162 -0.000001925 0.000003945 22 6 0.000000604 -0.000002612 -0.000002093 23 6 -0.000000193 0.000000964 0.000000608 24 6 0.000000071 -0.000000314 -0.000001588 25 6 -0.000000265 0.000000010 0.000005219 26 6 0.000000150 -0.000001094 -0.000002047 27 6 -0.000000214 0.000001242 -0.000000845 28 6 0.000000190 -0.000000402 -0.000001726 29 6 -0.000000563 0.000002137 -0.000001013 30 6 -0.000000192 0.000001234 -0.000001290 31 6 -0.000000145 0.000002213 -0.000001271 32 1 0.000000393 -0.000001412 -0.000001884 33 1 0.000000231 -0.000001464 0.000001610 34 1 0.000000443 -0.000002616 0.000001040 35 1 -0.000000259 0.000002007 -0.000002410 36 1 -0.000000154 0.000001489 -0.000002718 37 1 0.000000097 0.000000643 -0.000004018 38 1 -0.000000471 0.000001543 0.000001902 39 1 -0.000000646 0.000002927 0.000000820 40 1 0.000000332 -0.000001609 0.000000054 41 1 -0.000000755 0.000003480 0.000000993 42 1 0.000000389 -0.000003189 0.000003455 43 1 0.000000856 -0.000003776 -0.000002080 44 1 -0.000000604 0.000001034 0.000006233 45 1 0.000000662 -0.000002400 -0.000002433 46 1 -0.000000327 0.000001963 -0.000000762 47 1 0.000000364 -0.000001004 -0.000002172 48 1 -0.000000625 0.000003369 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001708 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 0.000000060 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 16 17 18 33 DE= 3.18D-11 DEPred=-1.27D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00265 0.00325 0.00462 0.00567 Eigenvalues --- 0.00793 0.00938 0.01267 0.01416 0.01479 Eigenvalues --- 0.01551 0.01820 0.01898 0.02090 0.02098 Eigenvalues --- 0.02117 0.02148 0.02153 0.02185 0.02189 Eigenvalues --- 0.02195 0.02201 0.02209 0.02214 0.02227 Eigenvalues --- 0.02238 0.02264 0.02273 0.02282 0.02305 Eigenvalues --- 0.02474 0.02503 0.02585 0.02806 0.04050 Eigenvalues --- 0.04879 0.05107 0.05263 0.05638 0.05678 Eigenvalues --- 0.05715 0.05812 0.06719 0.06920 0.07144 Eigenvalues --- 0.07735 0.08463 0.08649 0.09222 0.12429 Eigenvalues --- 0.14384 0.15021 0.15838 0.15952 0.15971 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16024 0.16038 0.16093 0.16304 0.17169 Eigenvalues --- 0.17409 0.19496 0.20349 0.20926 0.22074 Eigenvalues --- 0.22485 0.22739 0.23337 0.23872 0.24051 Eigenvalues --- 0.24310 0.24334 0.24893 0.24980 0.25005 Eigenvalues --- 0.25329 0.25675 0.25976 0.26827 0.27693 Eigenvalues --- 0.28307 0.28939 0.29523 0.30608 0.31540 Eigenvalues --- 0.32640 0.33732 0.33896 0.34143 0.34558 Eigenvalues --- 0.34569 0.34602 0.34736 0.34928 0.35169 Eigenvalues --- 0.35476 0.35497 0.35556 0.35572 0.35638 Eigenvalues --- 0.35665 0.35729 0.35901 0.36125 0.36361 Eigenvalues --- 0.37085 0.39936 0.40521 0.41997 0.42526 Eigenvalues --- 0.42912 0.43386 0.44240 0.45879 0.45999 Eigenvalues --- 0.46711 0.46768 0.47281 0.47551 0.47644 Eigenvalues --- 0.48007 0.49376 0.49480 0.50202 0.52517 Eigenvalues --- 0.52921 0.53276 0.54837 0.56646 0.60410 Eigenvalues --- 0.64275 0.65612 1.29738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.50618050D-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= 1.33399795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 -0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 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-1.01990 D11 1.05744 -0.00000 0.00000 -0.00001 -0.00001 1.05743 D12 3.12681 -0.00000 0.00000 -0.00001 -0.00001 3.12680 D13 1.96645 -0.00000 0.00000 -0.00002 -0.00002 1.96643 D14 -2.23941 -0.00000 0.00000 -0.00002 -0.00002 -2.23943 D15 -0.17004 -0.00000 0.00000 -0.00002 -0.00002 -0.17006 D16 -0.01984 0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00001 0.00001 -3.01905 D19 0.12970 -0.00000 0.00000 0.00001 0.00001 0.12971 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00001 0.00001 3.14030 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13487 -0.00000 0.00000 -0.00001 -0.00001 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D25 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92872 -0.00000 0.00000 -0.00001 -0.00001 -0.92873 D31 1.22459 -0.00000 0.00000 -0.00001 -0.00001 1.22458 D32 -3.00908 -0.00000 0.00000 -0.00001 -0.00001 -3.00909 D33 -2.99480 -0.00000 0.00000 -0.00001 -0.00001 -2.99482 D34 -0.84149 -0.00000 0.00000 -0.00001 -0.00001 -0.84150 D35 1.20802 -0.00000 0.00000 -0.00001 -0.00001 1.20801 D36 1.16522 -0.00000 0.00000 -0.00001 -0.00001 1.16521 D37 -2.96465 -0.00000 0.00000 -0.00001 -0.00001 -2.96466 D38 -0.91514 -0.00000 0.00000 -0.00001 -0.00001 -0.91515 D39 1.29056 -0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 -0.00000 -0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 0.00000 0.00000 -0.00000 -0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 -0.00000 -0.00000 -2.91251 D47 1.25941 -0.00000 0.00000 -0.00000 -0.00000 1.25941 D48 -3.04262 -0.00000 0.00000 -0.00001 -0.00001 -3.04263 D49 0.10023 -0.00000 0.00000 -0.00001 -0.00001 0.10022 D50 1.18225 -0.00000 0.00000 -0.00001 -0.00001 1.18224 D51 -1.95809 -0.00000 0.00000 -0.00001 -0.00001 -1.95810 D52 -0.93656 -0.00000 0.00000 -0.00001 -0.00001 -0.93657 D53 2.20628 -0.00000 0.00000 -0.00001 -0.00001 2.20628 D54 1.10613 0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 0.00000 0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 -0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 -0.00000 0.00000 0.00000 0.00000 3.11907 D59 1.02673 -0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12883 -0.00000 0.00000 0.00000 0.00000 -3.12883 D61 1.05321 -0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03912 -0.00000 0.00000 0.00000 0.00000 -1.03912 D63 1.86193 -0.00000 0.00000 -0.00000 -0.00000 1.86193 D64 -1.28296 -0.00000 0.00000 -0.00001 -0.00001 -1.28297 D65 -2.25665 0.00000 0.00000 -0.00000 -0.00000 -2.25665 D66 0.88165 -0.00000 0.00000 -0.00001 -0.00001 0.88164 D67 -0.17296 0.00000 0.00000 -0.00000 -0.00000 -0.17296 D68 2.96533 -0.00000 0.00000 -0.00001 -0.00001 2.96533 D69 0.00761 -0.00000 0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 0.00000 0.00000 -0.00000 -0.00000 -0.00400 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 -0.00000 -0.00000 -3.12663 D87 3.13889 0.00000 0.00000 0.00001 0.00001 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95707 0.00000 0.00000 0.00000 0.00000 -2.95707 D90 0.18460 0.00000 0.00000 0.00000 0.00000 0.18460 D91 0.19269 0.00000 0.00000 0.00000 0.00000 0.19269 D92 -2.94883 -0.00000 0.00000 -0.00000 -0.00000 -2.94883 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12056 D105 3.13517 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.263331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550717 2.613051 2 9 0 -3.555453 -0.924272 1.740460 3 9 0 -6.938803 -0.986709 -1.491117 4 8 0 -0.783504 0.306801 -1.221878 5 7 0 -2.203774 2.004653 0.784468 6 7 0 1.569202 -1.036956 0.238670 7 7 0 -1.994659 2.742601 -0.325330 8 7 0 -3.829721 3.466290 0.764778 9 7 0 8.696813 0.780428 -1.731136 10 6 0 -1.506662 -0.179501 -0.116719 11 6 0 -0.867568 -1.537872 0.290951 12 6 0 -1.387729 0.834065 1.046894 13 6 0 -2.976276 -0.397515 -0.489787 14 6 0 -0.783457 -2.491139 -0.903798 15 6 0 0.498719 -1.349546 0.899595 16 6 0 -3.934627 -0.764325 0.453205 17 6 0 -3.420331 -0.237598 -1.803040 18 6 0 2.669097 -0.932666 1.066652 19 6 0 -5.270063 -0.968419 0.153002 20 6 0 -4.752104 -0.433376 -2.158053 21 6 0 -3.306602 2.438586 1.412909 22 6 0 2.416191 -1.173750 2.389665 23 6 0 -5.651867 -0.795516 -1.168820 24 6 0 3.973881 -0.574162 0.479471 25 6 0 -2.993491 3.608014 -0.292616 26 6 0 5.158067 -0.666428 1.223119 27 6 0 4.034245 -0.131957 -0.848388 28 6 0 6.375319 -0.316888 0.660570 29 6 0 5.247054 0.218592 -1.422310 30 6 0 6.420953 0.127800 -0.666381 31 6 0 7.681612 0.489291 -1.256087 32 1 0 -1.519501 -1.969439 1.057611 33 1 0 -0.343395 1.144273 1.131717 34 1 0 -1.718774 0.407367 1.993559 35 1 0 -0.125090 -2.073257 -1.666089 36 1 0 -1.773501 -2.650977 -1.336796 37 1 0 -0.383545 -3.455394 -0.583200 38 1 0 -1.026488 1.241680 -1.341735 39 1 0 -2.695116 0.039246 -2.559144 40 1 0 -5.980297 -1.248879 0.920533 41 1 0 -5.093709 -0.310249 -3.178580 42 1 0 -3.674659 1.985531 2.322983 43 1 0 3.095484 -1.143407 3.228636 44 1 0 -3.115052 4.364790 -1.054196 45 1 0 5.135342 -1.025021 2.246372 46 1 0 3.117375 -0.064754 -1.421885 47 1 0 7.289536 -0.391486 1.238424 48 1 0 5.290714 0.562984 -2.449434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531304 4.239656 6.295503 0.000000 5 N 4.975477 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341363 8.682214 3.078005 4.876949 7 N 5.885810 4.488822 6.301696 2.864230 1.349055 8 N 7.044995 4.506020 5.880872 4.817531 2.186430 9 N 9.345260 12.848190 15.736990 9.505792 11.253878 10 C 3.802595 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351334 2.387161 3.818178 12 C 3.569787 2.876075 6.369549 2.406329 1.450887 13 C 4.990081 2.363666 4.129338 2.416664 2.826817 14 C 3.953244 4.138977 6.363689 2.815962 5.007962 15 C 1.744572 4.162237 7.820735 2.981313 4.308987 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219568 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260919 9.942678 4.323668 5.696695 19 C 6.536529 2.337062 2.342681 4.862683 4.317410 20 C 7.373675 4.107476 2.352155 4.144161 4.593082 21 C 5.820168 3.387925 5.775717 4.225237 1.341441 22 C 1.715290 6.012008 10.129727 5.047111 5.832922 23 C 7.480434 3.588236 1.340386 4.991881 4.852384 24 C 3.981069 7.642221 11.096850 5.128684 6.701249 25 C 7.009116 4.999082 6.173603 4.079899 2.086752 26 C 4.698521 8.732671 12.401771 6.498266 7.843710 27 C 4.972870 8.058127 11.025039 4.852084 6.792953 28 C 6.073786 10.007763 13.503491 7.428415 8.888518 29 C 6.290299 9.423024 12.245513 6.034533 7.973376 30 C 6.755977 10.316414 13.431507 7.228058 8.945024 31 C 8.189678 11.715335 14.696610 8.467152 10.206911 32 H 2.789423 2.388254 6.068823 3.304396 4.041812 33 H 3.266494 3.868690 7.410786 2.536624 2.078904 34 H 3.217351 2.282699 6.429240 3.350206 2.061176 35 H 4.400410 4.969118 6.902021 2.509086 5.191870 36 H 4.818653 3.953019 5.428991 3.121177 5.134178 37 H 3.891852 4.676213 7.063295 3.836924 5.915730 38 H 5.159607 4.537283 6.320087 0.973348 2.547326 39 H 6.418902 4.489447 4.494680 2.348217 3.909474 40 H 6.953982 2.580217 2.608356 5.832385 4.986593 41 H 8.325988 5.190396 2.590270 4.773605 5.423675 42 H 5.677676 2.969933 5.834056 4.872674 2.128590 43 H 2.451438 6.818919 11.089975 6.079205 6.630715 44 H 7.964987 5.998186 6.591701 4.683109 3.127517 45 H 4.424201 8.706090 12.639433 6.988222 8.073333 46 H 4.904724 7.434099 10.098590 3.923636 6.120871 47 H 6.774718 10.869668 14.500011 8.468451 9.801555 48 H 7.116437 9.900597 12.364506 6.202311 8.288781 6 7 8 9 10 6 N 0.000000 7 N 5.225347 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614844 10.960564 13.052107 0.000000 10 C 3.212860 2.969906 4.411965 10.374907 0.000000 11 C 2.488273 4.469069 5.834423 10.046926 1.555572 12 C 3.591293 2.427730 3.601601 10.460320 1.547726 13 C 4.647678 3.294077 4.151058 11.797860 1.531821 14 C 2.992472 5.403116 6.896000 10.062959 2.546799 15 C 1.296329 4.946012 6.476561 8.869401 2.534453 16 C 5.514752 4.082661 4.243369 12.911656 2.561610 17 C 5.450045 3.619082 4.525492 12.160046 2.551310 18 C 1.380651 6.098837 7.853443 6.862628 4.405063 19 C 6.840145 4.972800 4.702711 14.201480 3.854650 20 C 6.787305 4.587941 4.959952 13.510327 3.842446 21 C 6.101778 2.198885 1.322839 12.518645 3.526177 22 C 2.315790 6.493428 7.948689 7.761830 4.760175 23 C 7.360921 5.157996 5.022152 14.445913 4.320777 24 C 2.460618 6.875470 8.792205 5.387743 5.526984 25 C 6.532702 1.321998 1.355526 12.113125 4.072699 26 C 3.739837 8.073454 9.903018 4.831535 6.815488 27 C 2.842034 6.699579 8.797253 4.832310 5.589209 28 C 4.878038 8.965991 10.884215 3.509087 7.921407 29 C 4.226328 7.747024 9.885279 3.508827 6.890263 30 C 5.071021 8.819071 10.875203 2.595990 7.952587 31 C 6.474973 9.978673 12.060564 1.158044 9.282770 32 H 3.328705 4.933723 5.913546 10.941295 2.140816 33 H 3.035346 2.721086 4.204863 9.489661 2.159667 34 H 3.997060 3.302526 3.914462 11.067835 2.200609 35 H 2.751846 5.337173 7.093659 9.272201 2.809911 36 H 4.032471 5.492053 6.787164 11.025312 2.769112 37 H 3.215203 6.409159 7.848750 10.085278 3.494348 38 H 3.798352 2.055041 4.152638 9.742021 1.936747 39 H 5.212522 3.576128 4.907180 11.446003 2.725016 40 H 7.583192 5.776625 5.184790 15.052142 4.715175 41 H 7.523303 5.202407 5.604461 13.909104 4.717944 42 H 6.401396 3.226317 2.155155 13.074459 3.916596 43 H 3.358685 7.324021 8.676311 7.724982 5.770638 44 H 7.265852 2.101910 2.150981 12.362283 4.910842 45 H 4.092476 8.464368 10.136042 5.635981 7.100374 46 H 2.469708 5.934354 8.093943 5.651556 4.806074 47 H 5.842803 9.922907 11.778992 3.488852 8.902496 48 H 4.861622 7.895518 10.096667 3.487799 7.224761 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840991 4.494029 17 C 3.548536 3.660882 1.395490 3.583320 4.888723 18 C 3.670965 4.424879 5.880402 4.269853 2.216357 19 C 4.441314 4.372701 2.449605 4.854393 5.829365 20 C 4.723045 4.816339 2.436794 4.643027 6.144894 21 C 4.797905 2.527950 3.431156 6.002964 5.393876 22 C 3.914110 4.506014 6.162182 4.777045 2.434731 23 C 5.056831 5.074229 2.788956 5.162052 6.512680 24 C 4.940031 5.572426 7.019640 5.312297 3.585314 25 C 5.598236 3.473839 4.010416 6.515939 6.180154 26 C 6.159272 6.717884 8.317085 6.569251 4.720259 27 C 5.225176 5.824354 7.024708 5.364612 4.127701 28 C 7.354375 7.857407 9.422429 7.643474 5.971428 29 C 6.588553 7.106062 8.298936 6.631633 5.513346 30 C 7.537472 8.025561 9.413557 7.669337 6.301403 31 C 8.921389 9.363521 10.722137 8.981339 7.721543 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189653 2.642380 34 H 2.721650 1.089879 2.897612 4.203669 3.033278 35 H 2.160537 4.172177 3.510138 1.090486 2.737815 36 H 2.170088 4.239848 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722437 38 H 3.227512 2.449938 2.685973 3.766270 3.750236 39 H 3.735006 3.917207 2.133553 3.577353 4.908380 40 H 5.159447 5.044433 3.426071 5.646108 6.479832 41 H 5.604014 5.735711 3.423558 5.339399 6.999064 42 H 4.941992 2.860827 3.752109 6.229907 5.528640 43 H 4.948876 5.363729 7.158861 5.825768 3.494297 44 H 6.457710 4.456933 4.797642 7.243115 7.037775 45 H 6.334162 6.888062 8.583628 6.863327 4.839152 46 H 4.580792 5.215238 6.173502 4.623013 3.727911 47 H 8.291577 8.765476 10.410266 8.612251 6.866431 48 H 7.060294 7.543169 8.550199 6.972246 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402071 4.185358 6.869804 4.129192 4.805144 22 C 6.652097 7.247078 1.368373 8.007704 8.521406 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910837 7.745805 1.475049 9.258106 9.116972 25 C 4.534241 4.153590 7.384462 5.130799 4.785959 26 C 9.125756 9.106615 2.508055 10.487242 10.473688 27 C 8.099195 7.516197 2.484380 9.395350 8.888532 28 C 10.321734 10.101011 3.778912 11.674633 11.479449 29 C 9.422682 8.687728 3.763800 10.700483 10.047365 30 C 10.454060 9.913444 4.266663 11.770851 11.286151 31 C 11.808057 11.139149 5.704593 13.109398 12.500486 32 H 2.765943 3.846525 4.315012 3.985859 4.811415 33 H 4.123114 4.471006 3.659647 5.449165 5.722611 34 H 2.942033 4.210159 4.680625 4.229905 5.209974 35 H 4.551624 3.774521 4.071401 5.567810 4.933609 36 H 3.381423 2.958686 5.335338 4.156494 3.803195 37 H 4.574513 4.589585 4.290080 5.532187 5.540494 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153592 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335470 4.693725 7.094891 3.997493 5.204968 43 H 7.567640 8.282155 2.213683 8.914736 9.544905 44 H 5.408492 4.672895 8.125110 5.877458 5.188529 45 H 9.249202 9.498279 2.735440 10.614040 10.840230 46 H 7.330490 6.551088 2.673395 8.581724 7.912429 47 H 11.257770 11.134425 4.655195 12.619608 12.511551 48 H 9.761864 8.771606 4.633866 10.983983 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837645 0.000000 23 C 4.756575 8.826066 0.000000 24 C 7.934317 2.536680 9.768361 0.000000 25 C 2.091511 7.702245 5.217833 8.162781 0.000000 26 C 9.018190 3.022596 11.072159 1.401365 9.328248 27 C 8.099950 3.766752 9.714101 1.400856 7.980310 28 C 10.094466 4.404393 12.174932 2.421961 10.202354 29 C 9.280726 4.948086 10.948934 2.422024 8.981702 30 C 10.212174 5.203034 12.118495 2.791753 10.044070 31 C 11.474499 6.616786 13.395521 4.229699 11.162998 32 H 4.769765 4.230504 4.838548 5.697218 5.924842 33 H 3.245752 3.817196 6.102059 4.692262 3.888670 34 H 2.642765 4.444634 5.188140 5.971782 4.134688 35 H 6.321312 4.869945 5.694310 4.863361 6.510837 36 H 5.984557 5.798468 4.302635 6.375295 6.461707 37 H 6.875152 4.677857 5.930693 5.330846 7.535781 38 H 3.770884 5.622250 5.057094 5.622968 3.251044 39 H 4.680593 7.217169 3.372270 7.354248 4.238194 40 H 4.581318 8.524378 2.163054 9.986764 5.829421 41 H 5.641952 9.388802 2.141532 9.781216 5.300235 42 H 1.081185 6.861776 4.882240 8.273496 3.152428 43 H 7.557397 1.079922 9.796673 2.941688 8.488277 44 H 3.135850 8.551623 5.751290 8.774871 1.080504 45 H 9.162841 2.726982 11.317247 2.161991 9.694813 46 H 7.454545 4.031060 8.803276 2.146684 7.218529 47 H 10.968951 5.068213 13.169585 3.406310 11.139153 48 H 9.609861 5.890332 11.100702 3.406705 9.085820 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152501 8.075689 7.531517 8.391744 33 H 5.792502 4.971249 6.891886 6.215550 7.072678 34 H 7.002682 6.439314 8.235032 7.760577 8.567881 35 H 6.183724 4.662333 7.124149 5.845676 6.978162 36 H 7.651029 6.349325 8.708658 7.584849 8.678717 37 H 6.461469 5.534657 7.555093 6.775390 7.690733 38 H 6.961902 5.267000 7.824648 6.356928 7.560503 39 H 8.745054 6.945524 9.631520 8.025124 9.310913 40 H 11.157686 10.230721 12.393444 11.562690 12.577939 41 H 11.162470 9.422374 12.094533 10.502169 11.793662 42 H 9.287607 8.600498 10.443506 9.835968 10.691531 43 H 2.916137 4.304234 4.246812 5.302414 5.276918 44 H 9.947051 8.448405 10.720340 9.340840 10.442120 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398294 3.329252 0.000000 34 H 9.946565 2.562210 1.782545 0.000000 35 H 8.226746 3.061651 4.269412 4.699612 0.000000 36 H 9.963280 2.502438 4.747913 4.521917 1.777485 37 H 9.003336 2.488115 4.909123 4.831505 1.774753 38 H 8.740963 4.038715 2.567892 3.507068 3.450585 39 H 10.467902 4.300907 4.513771 4.670745 3.444597 40 H 13.942979 4.520697 6.127515 4.696288 6.453966 41 H 12.943882 5.785602 6.577216 6.217410 5.484798 42 H 12.000557 4.678426 3.636502 2.534682 6.707154 43 H 6.618988 5.166601 4.632110 5.206476 5.932542 44 H 11.472934 6.864982 4.778287 5.186483 7.124798 45 H 4.587357 6.825834 5.997070 7.006750 6.639148 46 H 4.600729 5.592526 4.467612 5.939401 3.821950 47 H 2.674336 8.951076 7.786628 9.075133 8.138871 48 H 2.673181 8.067935 6.701174 8.300442 6.074071 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801173 0.000000 39 H 3.095287 4.632518 2.390032 0.000000 40 H 4.975796 6.201094 5.988403 4.955788 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297649 42 H 6.205287 6.991495 4.582170 5.346279 4.212391 43 H 6.842730 5.654999 6.600575 8.272128 9.365269 44 H 7.148469 8.296882 3.768102 4.599082 6.604730 45 H 7.950782 6.661178 7.482018 9.248876 11.196669 46 H 5.533214 4.945328 4.345664 5.923616 9.468723 47 H 9.688947 8.460615 8.858934 10.691133 13.301302 48 H 7.840322 7.199125 6.449393 8.003738 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.431177 7.513009 0.000000 44 H 5.503098 4.168857 9.340966 0.000000 45 H 11.600624 9.310500 2.267129 10.392921 0.000000 46 H 8.400485 8.022433 4.774025 7.655012 4.295394 47 H 13.147672 11.271204 4.702807 11.667635 2.461276 48 H 10.446552 10.255610 6.322285 9.330452 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6736558810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000002 -0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 -0.000003034 -0.000001876 2 9 0.000000466 -0.000002388 -0.000000092 3 9 -0.000000295 0.000001291 0.000000609 4 8 -0.000000400 0.000001302 0.000000665 5 7 -0.000000046 -0.000001140 0.000003126 6 7 -0.000000228 -0.000000385 -0.000001391 7 7 -0.000000398 0.000000112 0.000003606 8 7 0.000000030 -0.000001307 0.000005349 9 7 -0.000000605 0.000002775 -0.000001008 10 6 0.000000133 -0.000000043 0.000000205 11 6 0.000000156 -0.000000374 -0.000001503 12 6 0.000000326 -0.000001474 0.000001461 13 6 -0.000000125 0.000000371 0.000000439 14 6 -0.000000043 0.000001047 -0.000002763 15 6 0.000000724 -0.000001088 -0.000002030 16 6 0.000000265 -0.000000904 0.000000187 17 6 -0.000000545 0.000001908 0.000000539 18 6 0.000000112 -0.000000965 -0.000001780 19 6 -0.000000021 -0.000000587 0.000000109 20 6 -0.000000441 0.000002262 0.000000760 21 6 0.000000068 -0.000001775 0.000003986 22 6 0.000000743 -0.000002987 -0.000001770 23 6 -0.000000208 0.000001001 0.000000553 24 6 0.000000240 -0.000000338 -0.000001533 25 6 -0.000000263 0.000000160 0.000005469 26 6 0.000000510 -0.000001145 -0.000001941 27 6 -0.000000179 0.000001404 -0.000001276 28 6 0.000000142 -0.000000331 -0.000001900 29 6 -0.000000313 0.000002077 -0.000000888 30 6 -0.000000296 0.000001260 -0.000001253 31 6 -0.000000164 0.000002100 -0.000001312 32 1 0.000000393 -0.000001461 -0.000001946 33 1 0.000000154 -0.000001379 0.000001627 34 1 0.000000396 -0.000002597 0.000001039 35 1 -0.000000261 0.000002007 -0.000002389 36 1 -0.000000133 0.000001461 -0.000002697 37 1 0.000000129 0.000000680 -0.000004044 38 1 -0.000000407 0.000001568 0.000001862 39 1 -0.000000597 0.000002885 0.000000827 40 1 0.000000340 -0.000001584 0.000000089 41 1 -0.000000759 0.000003476 0.000001006 42 1 0.000000435 -0.000003140 0.000003426 43 1 0.000000948 -0.000003709 -0.000002006 44 1 -0.000000594 0.000000995 0.000006228 45 1 0.000000605 -0.000002370 -0.000002384 46 1 -0.000000357 0.000001938 -0.000000729 47 1 0.000000328 -0.000000960 -0.000002158 48 1 -0.000000656 0.000003380 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000089 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 16 17 18 34 DE= 3.18D-11 DEPred=-1.26D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00264 0.00388 0.00465 0.00585 Eigenvalues --- 0.00799 0.00937 0.01272 0.01428 0.01474 Eigenvalues --- 0.01545 0.01829 0.01893 0.02092 0.02098 Eigenvalues --- 0.02123 0.02149 0.02153 0.02186 0.02190 Eigenvalues --- 0.02194 0.02202 0.02211 0.02220 0.02225 Eigenvalues --- 0.02238 0.02266 0.02272 0.02282 0.02307 Eigenvalues --- 0.02483 0.02505 0.02671 0.02802 0.04043 Eigenvalues --- 0.04876 0.05091 0.05268 0.05640 0.05677 Eigenvalues --- 0.05715 0.05809 0.06718 0.06913 0.07025 Eigenvalues --- 0.07722 0.08464 0.08632 0.09236 0.12405 Eigenvalues --- 0.14304 0.14954 0.15820 0.15949 0.15973 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16024 0.16042 0.16086 0.16295 0.17176 Eigenvalues --- 0.17490 0.19438 0.20359 0.20692 0.22080 Eigenvalues --- 0.22473 0.22743 0.23305 0.23850 0.24072 Eigenvalues --- 0.24294 0.24433 0.24896 0.24983 0.25020 Eigenvalues --- 0.25357 0.25687 0.25974 0.26899 0.27766 Eigenvalues --- 0.28267 0.28905 0.29517 0.30621 0.31508 Eigenvalues --- 0.32638 0.33653 0.33912 0.34144 0.34555 Eigenvalues --- 0.34568 0.34614 0.34743 0.34928 0.35130 Eigenvalues --- 0.35477 0.35498 0.35552 0.35576 0.35636 Eigenvalues --- 0.35660 0.35730 0.35901 0.36132 0.36372 Eigenvalues --- 0.37093 0.39943 0.40621 0.42027 0.42491 Eigenvalues --- 0.42829 0.43352 0.44248 0.45885 0.45979 Eigenvalues --- 0.46688 0.46756 0.47279 0.47513 0.47648 Eigenvalues --- 0.48018 0.49340 0.49429 0.50243 0.52511 Eigenvalues --- 0.52930 0.53257 0.54833 0.56635 0.60398 Eigenvalues --- 0.64263 0.65709 1.29767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.35435559D-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= 1.18842952D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 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2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.507255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757803 -1.550741 2.613039 2 9 0 -3.555449 -0.924253 1.740465 3 9 0 -6.938818 -0.986686 -1.491093 4 8 0 -0.783509 0.306779 -1.221898 5 7 0 -2.203751 2.004646 0.784459 6 7 0 1.569198 -1.036974 0.238661 7 7 0 -1.994651 2.742584 -0.325348 8 7 0 -3.829673 3.466311 0.764804 9 7 0 8.696801 0.780482 -1.731106 10 6 0 -1.506661 -0.179515 -0.116733 11 6 0 -0.867573 -1.537889 0.290935 12 6 0 -1.387711 0.834052 1.046878 13 6 0 -2.976280 -0.397519 -0.489789 14 6 0 -0.783464 -2.491153 -0.903817 15 6 0 0.498713 -1.349569 0.899582 16 6 0 -3.934628 -0.764313 0.453211 17 6 0 -3.420340 -0.237611 -1.803042 18 6 0 2.669088 -0.932680 1.066648 19 6 0 -5.270068 -0.968397 0.153017 20 6 0 -4.752117 -0.433379 -2.158046 21 6 0 -3.306555 2.438602 1.412926 22 6 0 2.416181 -1.173772 2.389659 23 6 0 -5.651878 -0.795502 -1.168804 24 6 0 3.973873 -0.574166 0.479472 25 6 0 -2.993466 3.608017 -0.292612 26 6 0 5.158053 -0.666400 1.223133 27 6 0 4.034242 -0.131978 -0.848393 28 6 0 6.375305 -0.316847 0.660590 29 6 0 5.247050 0.218583 -1.422308 30 6 0 6.420943 0.127824 -0.666366 31 6 0 7.681601 0.489330 -1.256064 32 1 0 -1.519509 -1.969457 1.057593 33 1 0 -0.343375 1.144254 1.131690 34 1 0 -1.718749 0.407358 1.993547 35 1 0 -0.125094 -2.073271 -1.666106 36 1 0 -1.773508 -2.650987 -1.336817 37 1 0 -0.383554 -3.455410 -0.583221 38 1 0 -1.026490 1.241659 -1.341758 39 1 0 -2.695127 0.039219 -2.559152 40 1 0 -5.980301 -1.248843 0.920555 41 1 0 -5.093727 -0.310259 -3.178572 42 1 0 -3.674597 1.985557 2.323012 43 1 0 3.095470 -1.143428 3.228632 44 1 0 -3.115034 4.364791 -1.054192 45 1 0 5.135325 -1.024977 2.246391 46 1 0 3.117376 -0.064798 -1.421899 47 1 0 7.289517 -0.391419 1.238454 48 1 0 5.290714 0.562963 -2.449437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444999 0.000000 3 F 8.740711 4.679107 0.000000 4 O 4.531310 4.239656 6.295502 0.000000 5 N 4.975468 3.364444 6.045416 2.987526 0.000000 6 N 2.561247 5.341359 8.682218 3.078009 4.876934 7 N 5.885810 4.488805 6.301683 2.864230 1.349055 8 N 7.044978 4.506015 5.880904 4.817545 2.186429 9 N 9.345260 12.848173 15.736997 9.505786 11.253830 10 C 3.802593 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114861 6.351335 2.387160 3.818179 12 C 3.569780 2.876071 6.369550 2.406330 1.450888 13 C 4.990074 2.363666 4.129338 2.416664 2.826819 14 C 3.953246 4.138998 6.363702 2.815954 5.007963 15 C 1.744572 4.162235 7.820734 2.981319 4.308982 16 C 5.225154 1.351436 3.585376 3.725960 3.282193 17 C 6.219562 3.611948 3.610832 2.754445 3.633589 18 C 2.535022 6.260908 9.942676 4.323671 5.696673 19 C 6.536518 2.337062 2.342681 4.862682 4.317407 20 C 7.373667 4.107476 2.352155 4.144159 4.593090 21 C 5.820149 3.387923 5.775747 4.225249 1.341441 22 C 1.715290 6.011994 10.129720 5.047117 5.832904 23 C 7.480423 3.588236 1.340386 4.991879 4.852386 24 C 3.981069 7.642208 11.096852 5.128685 6.701218 25 C 7.009109 4.999069 6.173609 4.079909 2.086752 26 C 4.698521 8.732654 12.401770 6.498263 7.843665 27 C 4.972871 8.058120 11.025046 4.852086 6.792932 28 C 6.073786 10.007744 13.503492 7.428411 8.888469 29 C 6.290300 9.423014 12.245521 6.034533 7.973348 30 C 6.755978 10.316399 13.431512 7.228054 8.944982 31 C 8.189678 11.715319 14.696616 8.467147 10.206866 32 H 2.789424 2.388266 6.068817 3.304395 4.041817 33 H 3.266494 3.868688 7.410786 2.536624 2.078904 34 H 3.217333 2.282696 6.429244 3.350206 2.061176 35 H 4.400412 4.969135 6.902038 2.509078 5.191868 36 H 4.818655 3.953048 5.429008 3.121167 5.134183 37 H 3.891855 4.676236 7.063308 3.836918 5.915731 38 H 5.159614 4.537279 6.320082 0.973348 2.547331 39 H 6.418898 4.489447 4.494680 2.348216 3.909487 40 H 6.953969 2.580217 2.608357 5.832385 4.986586 41 H 8.325981 5.190396 2.590270 4.773603 5.423685 42 H 5.677649 2.969942 5.834103 4.872687 2.128590 43 H 2.451438 6.818901 11.089964 6.079211 6.630694 44 H 7.964984 5.998171 6.591700 4.683118 3.127516 45 H 4.424201 8.706070 12.639429 6.988219 8.073283 46 H 4.904725 7.434097 10.098599 3.923643 6.120867 47 H 6.774717 10.869646 14.500010 8.468445 9.801499 48 H 7.116438 9.900590 12.364517 6.202312 8.288760 6 7 8 9 10 6 N 0.000000 7 N 5.225341 0.000000 8 N 7.050121 2.253778 0.000000 9 N 7.614845 10.960527 13.052042 0.000000 10 C 3.212857 2.969903 4.411977 10.374895 0.000000 11 C 2.488273 4.469067 5.834433 10.046928 1.555573 12 C 3.591276 2.427731 3.601601 10.460280 1.547727 13 C 4.647678 3.294069 4.151081 11.797855 1.531821 14 C 2.992475 5.403111 6.896018 10.062973 2.546799 15 C 1.296329 4.946012 6.476557 8.869402 2.534452 16 C 5.514750 4.082645 4.243381 12.911647 2.561610 17 C 5.450048 3.619079 4.525530 12.160050 2.551309 18 C 1.380651 6.098827 7.853415 6.862629 4.405058 19 C 6.840146 4.972783 4.702729 14.201476 3.854650 20 C 6.787308 4.587935 4.959994 13.510334 3.842446 21 C 6.101761 2.198885 1.322839 12.518581 3.526189 22 C 2.315790 6.493423 7.948661 7.761830 4.760171 23 C 7.360924 5.157983 5.022183 14.445917 4.320777 24 C 2.460619 6.875452 8.792167 5.387743 5.526976 25 C 6.532695 1.321998 1.355525 12.113075 4.072705 26 C 3.739839 8.073422 9.902959 4.831535 6.815476 27 C 2.842033 6.699570 8.797230 4.832310 5.589204 28 C 4.878040 8.965955 10.884150 3.509087 7.921394 29 C 4.226328 7.747008 9.885246 3.508827 6.890256 30 C 5.071022 8.819041 10.875149 2.595990 7.952576 31 C 6.474974 9.978639 12.060504 1.158044 9.282758 32 H 3.328705 4.933723 5.913557 10.941298 2.140817 33 H 3.035323 2.721090 4.204858 9.489611 2.159666 34 H 3.997038 3.302526 3.914461 11.067789 2.200609 35 H 2.751849 5.337166 7.093673 9.272215 2.809910 36 H 4.032474 5.492047 6.787191 11.025326 2.769112 37 H 3.215208 6.409155 7.848766 10.085300 3.494348 38 H 3.798354 2.055043 4.152651 9.742005 1.936747 39 H 5.212525 3.576133 4.907223 11.446010 2.725015 40 H 7.583191 5.776605 5.184799 15.052136 4.715175 41 H 7.523308 5.202405 5.604509 13.909117 4.717944 42 H 6.401375 3.226317 2.155155 13.074386 3.916611 43 H 3.358685 7.324015 8.676275 7.724981 5.770633 44 H 7.265849 2.101910 2.150981 12.362238 4.910846 45 H 4.092479 8.464332 10.135973 5.635981 7.100362 46 H 2.469705 5.934361 8.093941 5.651557 4.806073 47 H 5.842806 9.922864 11.778914 3.488852 8.902482 48 H 4.861621 7.895508 10.096645 3.487799 7.224756 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530757 3.902219 3.059929 0.000000 15 C 1.507532 2.889376 3.861648 2.489867 0.000000 16 C 3.167267 3.064963 1.393635 3.841007 4.494028 17 C 3.548532 3.660886 1.395490 3.583319 4.888722 18 C 3.670965 4.424857 5.880398 4.269857 2.216357 19 C 4.441318 4.372700 2.449605 4.854411 5.829364 20 C 4.723043 4.816342 2.436794 4.643030 6.144893 21 C 4.797914 2.527951 3.431179 6.002980 5.393869 22 C 3.914110 4.505997 6.162176 4.777049 2.434731 23 C 5.056832 5.074230 2.788956 5.162064 6.512679 24 C 4.940031 5.572397 7.019636 5.312304 3.585314 25 C 5.598241 3.473840 4.010423 6.515946 6.180154 26 C 6.159275 6.717846 8.317077 6.569267 4.720260 27 C 5.225175 5.824332 7.024708 5.364612 4.127700 28 C 7.354378 7.857366 9.422421 7.643491 5.971429 29 C 6.588552 7.106035 8.298936 6.631636 5.513346 30 C 7.537473 8.025524 9.413552 7.669348 6.301404 31 C 8.921391 9.363482 10.722132 8.981352 7.721544 32 H 1.095004 2.806626 2.643399 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189647 2.642373 34 H 2.721649 1.089879 2.897614 4.203670 3.033264 35 H 2.160537 4.172171 3.510146 1.090486 2.737816 36 H 2.170088 4.239851 2.691140 1.092347 3.443567 37 H 2.162246 4.697344 4.010194 1.092017 2.722438 38 H 3.227512 2.449940 2.685970 3.766263 3.750242 39 H 3.734999 3.917211 2.133553 3.577341 4.908379 40 H 5.159452 5.044431 3.426071 5.646130 6.479831 41 H 5.604010 5.735715 3.423558 5.339399 6.999064 42 H 4.942003 2.860827 3.752140 6.229929 5.528629 43 H 4.948876 5.363711 7.158854 5.825772 3.494297 44 H 6.457715 4.456933 4.797645 7.243120 7.037777 45 H 6.334167 6.888020 8.583619 6.863347 4.839155 46 H 4.580788 5.215228 6.173506 4.623003 3.727909 47 H 8.291581 8.765430 10.410257 8.612272 6.866433 48 H 7.060292 7.543147 8.550201 6.972245 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634284 6.767524 0.000000 19 C 1.383895 2.789571 7.991633 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402086 4.185392 6.869772 4.129212 4.805181 22 C 6.652087 7.247076 1.368373 8.007694 8.521402 23 C 2.362383 2.386055 8.617108 1.386681 1.385389 24 C 7.910830 7.745807 1.475049 9.258101 9.116974 25 C 4.534237 4.153610 7.384446 5.130795 4.785977 26 C 9.125745 9.106615 2.508055 10.487234 10.473688 27 C 8.099192 7.516203 2.484381 9.395350 8.888540 28 C 10.321722 10.101011 3.778912 11.674625 11.479452 29 C 9.422679 8.687734 3.763801 10.700483 10.047373 30 C 10.454053 9.913447 4.266664 11.770847 11.286157 31 C 11.808049 11.139153 5.704594 13.109394 12.500492 32 H 2.765945 3.846515 4.315013 3.985859 4.811405 33 H 4.123113 4.471008 3.659620 5.449165 5.722613 34 H 2.942034 4.210164 4.680595 4.229907 5.209979 35 H 4.551640 3.774526 4.071405 5.567829 4.933619 36 H 3.381446 2.958683 5.335342 4.156519 3.803198 37 H 4.574530 4.589582 4.290088 5.532206 5.540495 38 H 3.962714 2.851586 4.917872 5.012649 4.165618 39 H 3.355049 1.083638 6.547199 3.873173 2.148358 40 H 2.153592 3.872204 8.656399 1.082680 3.413385 41 H 3.839208 2.167391 8.869645 3.400548 1.083203 42 H 3.335500 4.693766 7.094851 3.997530 5.205015 43 H 7.567627 8.282151 2.213683 8.914722 9.544899 44 H 5.408484 4.672911 8.125099 5.877450 5.188542 45 H 9.249188 9.498276 2.735441 10.614029 10.840229 46 H 7.330492 6.551097 2.673395 8.581729 7.912439 47 H 11.257757 11.134424 4.655195 12.619598 12.511552 48 H 9.761863 8.771614 4.633866 10.983986 10.096339 21 22 23 24 25 21 C 0.000000 22 C 6.837613 0.000000 23 C 4.756606 8.826059 0.000000 24 C 7.934276 2.536680 9.768361 0.000000 25 C 2.091511 7.702231 5.217839 8.162756 0.000000 26 C 9.018129 3.022594 11.072157 1.401365 9.328205 27 C 8.099923 3.766754 9.714106 1.400857 7.980297 28 C 10.094401 4.404391 12.174930 2.421961 10.202305 29 C 9.280690 4.948087 10.948939 2.422024 8.981681 30 C 10.212119 5.203034 12.118498 2.791753 10.044030 31 C 11.474439 6.616786 13.395524 4.229700 11.162953 32 H 4.769777 4.230504 4.838542 5.697219 5.924847 33 H 3.245746 3.817181 6.102059 4.692226 3.888669 34 H 2.642763 4.444606 5.188144 5.971747 4.134688 35 H 6.321323 4.869949 5.694326 4.863368 6.510843 36 H 5.984583 5.798471 4.302651 6.375302 6.461717 37 H 6.875166 4.677863 5.930704 5.330859 7.535788 38 H 3.770896 5.622255 5.057089 5.622964 3.251054 39 H 4.680628 7.217169 3.372270 7.354253 4.238222 40 H 4.581330 8.524365 2.163054 9.986757 5.829411 41 H 5.641992 9.388799 2.141532 9.781222 5.300259 42 H 1.081185 6.861733 4.882286 8.273447 3.152428 43 H 7.557358 1.079922 9.796663 2.941688 8.488259 44 H 3.135850 8.551615 5.751290 8.774851 1.080504 45 H 9.162771 2.726978 11.317242 2.161991 9.694762 46 H 7.454538 4.031062 8.803284 2.146684 7.218536 47 H 10.968874 5.068210 13.169582 3.406310 11.139093 48 H 9.609834 5.890334 11.100711 3.406705 9.085808 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152500 8.075693 7.531517 8.391746 33 H 5.792456 4.971220 6.891837 6.215515 7.072633 34 H 7.002636 6.439287 8.234984 7.760545 8.567839 35 H 6.183739 4.662333 7.124165 5.845679 6.978173 36 H 7.651043 6.349324 8.708673 7.584851 8.678728 37 H 6.461494 5.534658 7.555119 6.775397 7.690751 38 H 6.961892 5.267001 7.824635 6.356924 7.560492 39 H 8.745057 6.945532 9.631524 8.025133 9.310919 40 H 11.157676 10.230720 12.393433 11.562688 12.577932 41 H 11.162475 9.422385 12.094540 10.502181 11.793673 42 H 9.287536 8.600464 10.443431 9.835925 10.691468 43 H 2.916133 4.304237 4.246809 5.302416 5.276918 44 H 9.947013 8.448398 10.720296 9.340824 10.442086 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800973 0.000000 33 H 8.398246 3.329260 0.000000 34 H 9.946521 2.562217 1.782545 0.000000 35 H 8.226758 3.061651 4.269399 4.699608 0.000000 36 H 9.963292 2.502438 4.747910 4.521924 1.777485 37 H 9.003356 2.488116 4.909118 4.831507 1.774753 38 H 8.740949 4.038715 2.567894 3.507070 3.450577 39 H 10.467909 4.300895 4.513773 4.670750 3.444592 40 H 13.942972 4.520700 6.127513 4.696289 6.453987 41 H 12.943894 5.785591 6.577219 6.217416 5.484805 42 H 12.000489 4.678443 3.636493 2.534680 6.707170 43 H 6.618987 5.166601 4.632096 5.206447 5.932545 44 H 11.472893 6.864986 4.778287 5.186482 7.124803 45 H 4.587357 6.825840 5.997022 7.006700 6.639168 46 H 4.600729 5.592522 4.467596 5.939386 3.821938 47 H 2.674336 8.951081 7.786574 9.075080 8.138891 48 H 2.673181 8.067933 6.701144 8.300415 6.074069 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963679 4.801167 0.000000 39 H 3.095269 4.632505 2.390033 0.000000 40 H 4.975826 6.201117 5.988397 4.955787 0.000000 41 H 4.460373 6.230052 4.724908 2.501819 4.297649 42 H 6.205323 6.991515 4.582183 5.346318 4.212422 43 H 6.842733 5.655006 6.600580 8.272128 9.365252 44 H 7.148476 8.296887 3.768111 4.599108 6.604715 45 H 7.950802 6.661211 7.482006 9.248877 11.196655 46 H 5.533204 4.945315 4.345674 5.923627 9.468726 47 H 9.688967 8.460648 8.858917 10.691135 13.301289 48 H 7.840320 7.199125 6.449392 8.003749 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127979 0.000000 43 H 10.431174 7.512957 0.000000 44 H 5.503118 4.168857 9.340954 0.000000 45 H 11.600627 9.310420 2.267120 10.392876 0.000000 46 H 8.400498 8.022420 4.774029 7.655025 4.295394 47 H 13.147678 11.271117 4.702802 11.667580 2.461275 48 H 10.446568 10.255577 6.322288 9.330445 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617405 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6740679626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000002 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000801 -0.000003340 -0.000002044 2 9 0.000000531 -0.000002450 -0.000000213 3 9 -0.000000370 0.000001266 0.000000584 4 8 -0.000000253 0.000001501 0.000000634 5 7 -0.000000132 -0.000001283 0.000003027 6 7 0.000000289 -0.000000164 -0.000001578 7 7 -0.000000144 0.000000361 0.000004146 8 7 -0.000000114 -0.000001276 0.000005262 9 7 -0.000000468 0.000002701 -0.000001113 10 6 -0.000000106 0.000000090 0.000000326 11 6 0.000000255 -0.000000507 -0.000001552 12 6 0.000000210 -0.000001345 0.000001424 13 6 -0.000000125 0.000000316 0.000000355 14 6 -0.000000044 0.000001018 -0.000002698 15 6 0.000000094 -0.000000955 -0.000001549 16 6 0.000000205 -0.000000827 0.000000139 17 6 -0.000000378 0.000001929 0.000000694 18 6 0.000000561 -0.000001222 -0.000001586 19 6 0.000000067 -0.000000613 0.000000158 20 6 -0.000000529 0.000002255 0.000000712 21 6 0.000000302 -0.000001969 0.000003901 22 6 0.000000630 -0.000002541 -0.000002033 23 6 -0.000000136 0.000000954 0.000000673 24 6 0.000000112 -0.000000316 -0.000001608 25 6 -0.000000394 0.000000019 0.000005154 26 6 0.000000209 -0.000001104 -0.000002053 27 6 -0.000000206 0.000001269 -0.000000870 28 6 0.000000196 -0.000000372 -0.000001816 29 6 -0.000000454 0.000002133 -0.000000963 30 6 -0.000000160 0.000001248 -0.000001309 31 6 -0.000000334 0.000002158 -0.000001187 32 1 0.000000397 -0.000001433 -0.000001888 33 1 0.000000218 -0.000001446 0.000001619 34 1 0.000000454 -0.000002597 0.000001002 35 1 -0.000000266 0.000001996 -0.000002401 36 1 -0.000000149 0.000001492 -0.000002713 37 1 0.000000096 0.000000645 -0.000004025 38 1 -0.000000444 0.000001552 0.000001890 39 1 -0.000000666 0.000002924 0.000000832 40 1 0.000000340 -0.000001609 0.000000057 41 1 -0.000000765 0.000003489 0.000000967 42 1 0.000000384 -0.000003175 0.000003425 43 1 0.000000848 -0.000003753 -0.000002100 44 1 -0.000000602 0.000001053 0.000006209 45 1 0.000000654 -0.000002403 -0.000002417 46 1 -0.000000324 0.000001965 -0.000000767 47 1 0.000000345 -0.000001006 -0.000002172 48 1 -0.000000637 0.000003370 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000070 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 16 17 18 35 DE= -3.77D-11 DEPred=-2.51D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00265 0.00330 0.00459 0.00579 Eigenvalues --- 0.00796 0.00939 0.01268 0.01430 0.01482 Eigenvalues --- 0.01558 0.01828 0.01898 0.02091 0.02098 Eigenvalues --- 0.02129 0.02149 0.02153 0.02186 0.02190 Eigenvalues --- 0.02195 0.02202 0.02211 0.02224 0.02226 Eigenvalues --- 0.02239 0.02267 0.02273 0.02283 0.02307 Eigenvalues --- 0.02477 0.02504 0.02725 0.02812 0.04050 Eigenvalues --- 0.04883 0.05119 0.05277 0.05638 0.05680 Eigenvalues --- 0.05715 0.05815 0.06724 0.06926 0.07182 Eigenvalues --- 0.07747 0.08456 0.08675 0.09230 0.12443 Eigenvalues --- 0.14346 0.15042 0.15784 0.15948 0.15974 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16025 0.16045 0.16090 0.16294 0.17181 Eigenvalues --- 0.17451 0.19542 0.20348 0.21020 0.22079 Eigenvalues --- 0.22480 0.22737 0.23304 0.23842 0.24056 Eigenvalues --- 0.24294 0.24392 0.24898 0.24996 0.25080 Eigenvalues --- 0.25356 0.25736 0.25980 0.26884 0.27735 Eigenvalues --- 0.28349 0.29027 0.29600 0.30630 0.31585 Eigenvalues --- 0.32647 0.33781 0.33899 0.34123 0.34561 Eigenvalues --- 0.34570 0.34614 0.34791 0.34936 0.35175 Eigenvalues --- 0.35478 0.35498 0.35556 0.35584 0.35636 Eigenvalues --- 0.35663 0.35731 0.35902 0.36137 0.36365 Eigenvalues --- 0.37076 0.39946 0.40578 0.42023 0.42518 Eigenvalues --- 0.42936 0.43423 0.44237 0.45931 0.46023 Eigenvalues --- 0.46694 0.46775 0.47308 0.47575 0.47648 Eigenvalues --- 0.48012 0.49382 0.49445 0.50215 0.52534 Eigenvalues --- 0.52908 0.53267 0.54850 0.56645 0.60392 Eigenvalues --- 0.64050 0.65728 1.29769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.71382450D-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= 1.25499539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 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0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 0.000024 0.000004 NO Predicted change in Energy=-1.722449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550724 2.613049 2 9 0 -3.555452 -0.924271 1.740460 3 9 0 -6.938804 -0.986703 -1.491115 4 8 0 -0.783504 0.306799 -1.221879 5 7 0 -2.203771 2.004652 0.784468 6 7 0 1.569202 -1.036960 0.238669 7 7 0 -1.994656 2.742599 -0.325331 8 7 0 -3.829717 3.466290 0.764778 9 7 0 8.696810 0.780438 -1.731133 10 6 0 -1.506661 -0.179503 -0.116719 11 6 0 -0.867569 -1.537874 0.290951 12 6 0 -1.387726 0.834063 1.046894 13 6 0 -2.976276 -0.397514 -0.489786 14 6 0 -0.783460 -2.491140 -0.903799 15 6 0 0.498718 -1.349550 0.899594 16 6 0 -3.934626 -0.764323 0.453206 17 6 0 -3.420331 -0.237598 -1.803039 18 6 0 2.669096 -0.932669 1.066651 19 6 0 -5.270063 -0.968415 0.153003 20 6 0 -4.752105 -0.433373 -2.158053 21 6 0 -3.306598 2.438586 1.412909 22 6 0 2.416191 -1.173755 2.389664 23 6 0 -5.651868 -0.795512 -1.168819 24 6 0 3.973880 -0.574164 0.479470 25 6 0 -2.993488 3.608013 -0.292617 26 6 0 5.158065 -0.666422 1.223121 27 6 0 4.034245 -0.131963 -0.848390 28 6 0 6.375317 -0.316879 0.660573 29 6 0 5.247053 0.218588 -1.422312 30 6 0 6.420951 0.127804 -0.666380 31 6 0 7.681609 0.489298 -1.256085 32 1 0 -1.519502 -1.969441 1.057610 33 1 0 -0.343393 1.144271 1.131715 34 1 0 -1.718771 0.407366 1.993559 35 1 0 -0.125091 -2.073260 -1.666090 36 1 0 -1.773504 -2.650976 -1.336798 37 1 0 -0.383549 -3.455397 -0.583201 38 1 0 -1.026487 1.241678 -1.341736 39 1 0 -2.695116 0.039245 -2.559144 40 1 0 -5.980298 -1.248874 0.920535 41 1 0 -5.093710 -0.310247 -3.178579 42 1 0 -3.674655 1.985532 2.322984 43 1 0 3.095484 -1.143413 3.228635 44 1 0 -3.115049 4.364789 -1.054197 45 1 0 5.135340 -1.025011 2.246375 46 1 0 3.117375 -0.064766 -1.421888 47 1 0 7.289533 -0.391471 1.238428 48 1 0 5.290714 0.562977 -2.449437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531305 4.239656 6.295503 0.000000 5 N 4.975479 3.364454 6.045414 2.987523 0.000000 6 N 2.561247 5.341363 8.682214 3.078004 4.876948 7 N 5.885813 4.488821 6.301695 2.864230 1.349055 8 N 7.044996 4.506018 5.880870 4.817531 2.186430 9 N 9.345260 12.848187 15.736989 9.505789 11.253871 10 C 3.802595 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351334 2.387161 3.818178 12 C 3.569789 2.876075 6.369548 2.406329 1.450887 13 C 4.990081 2.363666 4.129338 2.416664 2.826817 14 C 3.953243 4.138977 6.363689 2.815961 5.007962 15 C 1.744572 4.162237 7.820735 2.981314 4.308988 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219569 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260918 9.942678 4.323667 5.696693 19 C 6.536529 2.337062 2.342681 4.862683 4.317410 20 C 7.373675 4.107476 2.352155 4.144161 4.593082 21 C 5.820170 3.387924 5.775715 4.225237 1.341441 22 C 1.715290 6.012007 10.129727 5.047111 5.832921 23 C 7.480434 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642219 11.096850 5.128683 6.701245 25 C 7.009118 4.999081 6.173600 4.079899 2.086752 26 C 4.698521 8.732669 12.401770 6.498263 7.843703 27 C 4.972871 8.058126 11.025039 4.852083 6.792952 28 C 6.073786 10.007760 13.503491 7.428413 8.888510 29 C 6.290299 9.423022 12.245513 6.034532 7.973373 30 C 6.755977 10.316412 13.431507 7.228055 8.945018 31 C 8.189678 11.715332 14.696609 8.467149 10.206904 32 H 2.789424 2.388254 6.068823 3.304396 4.041813 33 H 3.266497 3.868690 7.410786 2.536624 2.078904 34 H 3.217353 2.282699 6.429240 3.350206 2.061176 35 H 4.400409 4.969118 6.902022 2.509086 5.191870 36 H 4.818653 3.953020 5.428991 3.121176 5.134177 37 H 3.891851 4.676213 7.063295 3.836924 5.915730 38 H 5.159609 4.537283 6.320087 0.973348 2.547326 39 H 6.418902 4.489447 4.494680 2.348217 3.909474 40 H 6.953982 2.580217 2.608356 5.832385 4.986592 41 H 8.325988 5.190396 2.590270 4.773605 5.423675 42 H 5.677678 2.969933 5.834056 4.872674 2.128590 43 H 2.451438 6.818918 11.089974 6.079204 6.630713 44 H 7.964989 5.998184 6.591697 4.683108 3.127517 45 H 4.424201 8.706088 12.639433 6.988219 8.073325 46 H 4.904724 7.434099 10.098590 3.923636 6.120874 47 H 6.774718 10.869665 14.500010 8.468448 9.801546 48 H 7.116437 9.900596 12.364506 6.202310 8.288780 6 7 8 9 10 6 N 0.000000 7 N 5.225346 0.000000 8 N 7.050133 2.253778 0.000000 9 N 7.614844 10.960556 13.052098 0.000000 10 C 3.212860 2.969905 4.411965 10.374905 0.000000 11 C 2.488273 4.469069 5.834423 10.046927 1.555572 12 C 3.591292 2.427730 3.601601 10.460314 1.547726 13 C 4.647678 3.294076 4.151057 11.797858 1.531821 14 C 2.992473 5.403115 6.896000 10.062963 2.546799 15 C 1.296329 4.946013 6.476561 8.869401 2.534453 16 C 5.514751 4.082660 4.243368 12.911654 2.561610 17 C 5.450045 3.619081 4.525491 12.160044 2.551310 18 C 1.380651 6.098835 7.853441 6.862628 4.405062 19 C 6.840145 4.972799 4.702709 14.201479 3.854650 20 C 6.787305 4.587940 4.959951 13.510326 3.842446 21 C 6.101777 2.198885 1.322839 12.518637 3.526178 22 C 2.315790 6.493427 7.948688 7.761830 4.760175 23 C 7.360921 5.157994 5.022150 14.445912 4.320777 24 C 2.460618 6.875467 8.792201 5.387743 5.526982 25 C 6.532701 1.321998 1.355525 12.113116 4.072699 26 C 3.739837 8.073447 9.903010 4.831535 6.815486 27 C 2.842033 6.699578 8.797252 4.832310 5.589208 28 C 4.878039 8.965984 10.884207 3.509087 7.921404 29 C 4.226328 7.747022 9.885276 3.508827 6.890262 30 C 5.071021 8.819065 10.875196 2.595990 7.952584 31 C 6.474973 9.978666 12.060556 1.158044 9.282767 32 H 3.328705 4.933723 5.913545 10.941296 2.140816 33 H 3.035344 2.721086 4.204863 9.489654 2.159667 34 H 3.997059 3.302526 3.914462 11.067829 2.200609 35 H 2.751846 5.337172 7.093658 9.272204 2.809912 36 H 4.032472 5.492052 6.787163 11.025315 2.769111 37 H 3.215205 6.409159 7.848750 10.085284 3.494348 38 H 3.798351 2.055041 4.152638 9.742016 1.936747 39 H 5.212522 3.576128 4.907180 11.446001 2.725016 40 H 7.583192 5.776624 5.184788 15.052141 4.715175 41 H 7.523303 5.202406 5.604460 13.909103 4.717944 42 H 6.401395 3.226317 2.155155 13.074451 3.916596 43 H 3.358685 7.324021 8.676310 7.724982 5.770637 44 H 7.265851 2.101910 2.150981 12.362274 4.910841 45 H 4.092477 8.464360 10.136033 5.635981 7.100372 46 H 2.469707 5.934357 8.093946 5.651556 4.806074 47 H 5.842804 9.922897 11.778980 3.488852 8.902493 48 H 4.861621 7.895517 10.096666 3.487799 7.224760 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840991 4.494029 17 C 3.548536 3.660882 1.395490 3.583319 4.888723 18 C 3.670965 4.424877 5.880401 4.269853 2.216357 19 C 4.441314 4.372700 2.449605 4.854393 5.829365 20 C 4.723045 4.816339 2.436794 4.643027 6.144894 21 C 4.797905 2.527950 3.431156 6.002964 5.393877 22 C 3.914110 4.506013 6.162182 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572423 7.019639 5.312299 3.585314 25 C 5.598235 3.473839 4.010415 6.515938 6.180154 26 C 6.159273 6.717879 8.317083 6.569255 4.720259 27 C 5.225176 5.824352 7.024708 5.364612 4.127701 28 C 7.354376 7.857401 9.422427 7.643478 5.971428 29 C 6.588553 7.106060 8.298935 6.631634 5.513346 30 C 7.537472 8.025556 9.413555 7.669339 6.301404 31 C 8.921390 9.363515 10.722135 8.981342 7.721544 32 H 1.095004 2.806620 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189653 2.642380 34 H 2.721650 1.089879 2.897612 4.203669 3.033278 35 H 2.160537 4.172177 3.510138 1.090486 2.737815 36 H 2.170088 4.239848 2.691130 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722438 38 H 3.227512 2.449938 2.685973 3.766270 3.750237 39 H 3.735006 3.917207 2.133553 3.577352 4.908380 40 H 5.159447 5.044433 3.426071 5.646109 6.479832 41 H 5.604014 5.735711 3.423558 5.339399 6.999065 42 H 4.941992 2.860827 3.752109 6.229907 5.528640 43 H 4.948876 5.363728 7.158861 5.825769 3.494297 44 H 6.457710 4.456933 4.797640 7.243114 7.037775 45 H 6.334163 6.888055 8.583626 6.863332 4.839153 46 H 4.580791 5.215239 6.173502 4.623010 3.727911 47 H 8.291578 8.765469 10.410264 8.612256 6.866432 48 H 7.060294 7.543168 8.550199 6.972246 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767523 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402070 4.185358 6.869802 4.129191 4.805144 22 C 6.652097 7.247078 1.368373 8.007704 8.521406 23 C 2.362383 2.386055 8.617109 1.386681 1.385389 24 C 7.910836 7.745804 1.475049 9.258105 9.116971 25 C 4.534239 4.153589 7.384461 5.130796 4.785957 26 C 9.125755 9.106614 2.508055 10.487241 10.473687 27 C 8.099194 7.516197 2.484380 9.395349 8.888532 28 C 10.321732 10.101010 3.778912 11.674631 11.479448 29 C 9.422681 8.687727 3.763800 10.700483 10.047364 30 C 10.454059 9.913442 4.266663 11.770849 11.286150 31 C 11.808056 11.139148 5.704593 13.109397 12.500485 32 H 2.765943 3.846524 4.315012 3.985859 4.811415 33 H 4.123114 4.471006 3.659645 5.449165 5.722611 34 H 2.942034 4.210160 4.680623 4.229905 5.209975 35 H 4.551625 3.774522 4.071401 5.567811 4.933610 36 H 3.381423 2.958685 5.335339 4.156494 3.803194 37 H 4.574513 4.589584 4.290082 5.532187 5.540493 38 H 3.962718 2.851587 4.917870 5.012654 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153592 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335471 4.693726 7.094889 3.997493 5.204968 43 H 7.567639 8.282155 2.213683 8.914735 9.544904 44 H 5.408490 4.672893 8.125109 5.877455 5.188527 45 H 9.249200 9.498278 2.735440 10.614039 10.840229 46 H 7.330490 6.551088 2.673395 8.581724 7.912429 47 H 11.257768 11.134423 4.655195 12.619606 12.511549 48 H 9.761863 8.771605 4.633866 10.983982 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756575 8.826066 0.000000 24 C 7.934314 2.536680 9.768361 0.000000 25 C 2.091511 7.702244 5.217830 8.162778 0.000000 26 C 9.018183 3.022595 11.072158 1.401365 9.328241 27 C 8.099949 3.766752 9.714101 1.400856 7.980309 28 C 10.094458 4.404392 12.174931 2.421961 10.202346 29 C 9.280723 4.948086 10.948933 2.422024 8.981700 30 C 10.212168 5.203034 12.118494 2.791753 10.044064 31 C 11.474492 6.616786 13.395520 4.229699 11.162991 32 H 4.769765 4.230504 4.838547 5.697218 5.924842 33 H 3.245753 3.817195 6.102059 4.692258 3.888670 34 H 2.642765 4.444632 5.188140 5.971779 4.134688 35 H 6.321312 4.869945 5.694311 4.863362 6.510837 36 H 5.984557 5.798469 4.302635 6.375296 6.461705 37 H 6.875152 4.677858 5.930693 5.330850 7.535780 38 H 3.770884 5.622250 5.057094 5.622966 3.251044 39 H 4.680594 7.217169 3.372270 7.354248 4.238193 40 H 4.581317 8.524377 2.163054 9.986763 5.829419 41 H 5.641951 9.388801 2.141532 9.781215 5.300233 42 H 1.081185 6.861774 4.882240 8.273492 3.152428 43 H 7.557396 1.079922 9.796672 2.941688 8.488276 44 H 3.135850 8.551623 5.751286 8.774868 1.080504 45 H 9.162832 2.726981 11.317246 2.161991 9.694805 46 H 7.454548 4.031060 8.803276 2.146684 7.218533 47 H 10.968941 5.068212 13.169584 3.406310 11.139142 48 H 9.609860 5.890332 11.100701 3.406705 9.085820 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792495 4.971248 6.891879 6.215547 7.072672 34 H 7.002676 6.439312 8.235026 7.760574 8.567876 35 H 6.183727 4.662332 7.124152 5.845676 6.978164 36 H 7.651032 6.349324 8.708661 7.584849 8.678719 37 H 6.461476 5.534658 7.555100 6.775393 7.690738 38 H 6.961898 5.267000 7.824643 6.356926 7.560499 39 H 8.745053 6.945523 9.631519 8.025123 9.310912 40 H 11.157685 10.230721 12.393442 11.562689 12.577937 41 H 11.162470 9.422374 12.094533 10.502168 11.793662 42 H 9.287599 8.600496 10.443498 9.835965 10.691525 43 H 2.916136 4.304235 4.246811 5.302414 5.276918 44 H 9.947044 8.448405 10.720331 9.340837 10.442114 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398288 3.329253 0.000000 34 H 9.946560 2.562211 1.782545 0.000000 35 H 8.226748 3.061651 4.269412 4.699612 0.000000 36 H 9.963283 2.502438 4.747913 4.521917 1.777485 37 H 9.003342 2.488115 4.909123 4.831506 1.774753 38 H 8.740958 4.038715 2.567892 3.507068 3.450585 39 H 10.467901 4.300907 4.513771 4.670746 3.444597 40 H 13.942978 4.520698 6.127515 4.696288 6.453967 41 H 12.943881 5.785602 6.577216 6.217411 5.484798 42 H 12.000550 4.678426 3.636502 2.534682 6.707154 43 H 6.618988 5.166601 4.632109 5.206474 5.932542 44 H 11.472926 6.864981 4.778287 5.186483 7.124797 45 H 4.587357 6.825836 5.997063 7.006743 6.639153 46 H 4.600729 5.592525 4.467614 5.939402 3.821946 47 H 2.674336 8.951077 7.786619 9.075125 8.138875 48 H 2.673181 8.067934 6.701172 8.300440 6.074070 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963688 4.801172 0.000000 39 H 3.095285 4.632517 2.390032 0.000000 40 H 4.975797 6.201094 5.988402 4.955788 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297649 42 H 6.205288 6.991495 4.582171 5.346280 4.212391 43 H 6.842731 5.655001 6.600575 8.272128 9.365269 44 H 7.148466 8.296881 3.768102 4.599080 6.604727 45 H 7.950787 6.661187 7.482014 9.248875 11.196668 46 H 5.533211 4.945325 4.345666 5.923616 9.468723 47 H 9.688952 8.460624 8.858928 10.691131 13.301301 48 H 7.840321 7.199126 6.449392 8.003737 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.431177 7.513007 0.000000 44 H 5.503095 4.168857 9.340966 0.000000 45 H 11.600624 9.310491 2.267127 10.392913 0.000000 46 H 8.400485 8.022435 4.774026 7.655016 4.295394 47 H 13.147671 11.271194 4.702806 11.667624 2.461276 48 H 10.446551 10.255608 6.322286 9.330451 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6737810053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000002 -0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3069 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000002900 -0.000001864 2 9 0.000000449 -0.000002381 -0.000000077 3 9 -0.000000308 0.000001285 0.000000601 4 8 -0.000000410 0.000001316 0.000000668 5 7 -0.000000112 -0.000001010 0.000003000 6 7 -0.000000183 -0.000000276 -0.000001437 7 7 -0.000000569 -0.000000002 0.000003698 8 7 -0.000000141 -0.000001249 0.000005380 9 7 -0.000000516 0.000002783 -0.000001049 10 6 0.000000127 -0.000000017 0.000000218 11 6 0.000000149 -0.000000368 -0.000001520 12 6 0.000000324 -0.000001454 0.000001470 13 6 -0.000000168 0.000000343 0.000000426 14 6 -0.000000045 0.000001019 -0.000002778 15 6 0.000000619 -0.000001200 -0.000001991 16 6 0.000000377 -0.000000869 0.000000134 17 6 -0.000000518 0.000001929 0.000000613 18 6 0.000000227 -0.000000931 -0.000001668 19 6 -0.000000060 -0.000000599 0.000000122 20 6 -0.000000405 0.000002267 0.000000727 21 6 0.000000278 -0.000001913 0.000004026 22 6 0.000000711 -0.000003064 -0.000001843 23 6 -0.000000232 0.000000996 0.000000569 24 6 0.000000199 -0.000000329 -0.000001527 25 6 0.000000000 0.000000172 0.000005398 26 6 0.000000511 -0.000001115 -0.000001939 27 6 -0.000000163 0.000001385 -0.000001287 28 6 0.000000147 -0.000000240 -0.000002090 29 6 -0.000000119 0.000002049 -0.000000790 30 6 -0.000000065 0.000001324 -0.000001363 31 6 -0.000000609 0.000001983 -0.000001110 32 1 0.000000415 -0.000001450 -0.000001939 33 1 0.000000160 -0.000001403 0.000001640 34 1 0.000000408 -0.000002621 0.000001029 35 1 -0.000000257 0.000002009 -0.000002398 36 1 -0.000000119 0.000001455 -0.000002693 37 1 0.000000136 0.000000666 -0.000004046 38 1 -0.000000406 0.000001535 0.000001875 39 1 -0.000000604 0.000002884 0.000000823 40 1 0.000000337 -0.000001590 0.000000096 41 1 -0.000000764 0.000003470 0.000001009 42 1 0.000000405 -0.000003126 0.000003434 43 1 0.000000939 -0.000003728 -0.000002031 44 1 -0.000000626 0.000001026 0.000006226 45 1 0.000000596 -0.000002363 -0.000002369 46 1 -0.000000387 0.000001916 -0.000000743 47 1 0.000000289 -0.000000955 -0.000002145 48 1 -0.000000683 0.000003341 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000111 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 16 17 18 36 DE= -2.73D-12 DEPred=-1.72D-11 R= 1.58D-01 Trust test= 1.58D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00088 0.00274 0.00423 0.00463 0.00594 Eigenvalues --- 0.00797 0.00938 0.01286 0.01458 0.01476 Eigenvalues --- 0.01554 0.01831 0.01892 0.02092 0.02098 Eigenvalues --- 0.02133 0.02149 0.02153 0.02186 0.02191 Eigenvalues --- 0.02195 0.02203 0.02211 0.02225 0.02230 Eigenvalues --- 0.02239 0.02267 0.02273 0.02282 0.02307 Eigenvalues --- 0.02480 0.02505 0.02799 0.02844 0.04044 Eigenvalues --- 0.04881 0.05108 0.05287 0.05640 0.05685 Eigenvalues --- 0.05716 0.05812 0.06741 0.06982 0.07052 Eigenvalues --- 0.07745 0.08465 0.08660 0.09239 0.12413 Eigenvalues --- 0.14307 0.14983 0.15775 0.15949 0.15975 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16024 0.16053 0.16087 0.16290 0.17181 Eigenvalues --- 0.17581 0.19498 0.20338 0.20805 0.22085 Eigenvalues --- 0.22474 0.22745 0.23284 0.23835 0.24076 Eigenvalues --- 0.24283 0.24518 0.24899 0.24996 0.25118 Eigenvalues --- 0.25415 0.25757 0.25981 0.27016 0.27813 Eigenvalues --- 0.28315 0.28983 0.29627 0.30681 0.31563 Eigenvalues --- 0.32655 0.33694 0.33951 0.34124 0.34563 Eigenvalues --- 0.34569 0.34628 0.34805 0.34935 0.35138 Eigenvalues --- 0.35478 0.35498 0.35549 0.35598 0.35638 Eigenvalues --- 0.35666 0.35733 0.35902 0.36143 0.36376 Eigenvalues --- 0.37117 0.39888 0.40756 0.42085 0.42495 Eigenvalues --- 0.42851 0.43378 0.44271 0.45942 0.46029 Eigenvalues --- 0.46641 0.46777 0.47321 0.47539 0.47661 Eigenvalues --- 0.48005 0.49351 0.49408 0.50295 0.52514 Eigenvalues --- 0.52912 0.53280 0.54865 0.56631 0.60396 Eigenvalues --- 0.64030 0.65828 1.29755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.01468577D-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= 8.76533216D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 -0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00001 0.00001 -3.13833 D3 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00613 D4 3.12660 -0.00000 0.00000 0.00001 0.00001 3.12661 D5 -2.90007 0.00000 0.00000 -0.00001 -0.00001 -2.90007 D6 -0.82120 -0.00000 0.00000 -0.00001 -0.00001 -0.82121 D7 1.30089 -0.00000 0.00000 -0.00001 -0.00001 1.30088 D8 3.02894 0.00000 0.00000 0.00000 0.00000 3.02894 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00001 0.00001 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1.25941 D48 -3.04262 0.00000 0.00000 0.00001 0.00001 -3.04262 D49 0.10022 0.00000 0.00000 0.00001 0.00001 0.10023 D50 1.18224 -0.00000 0.00000 0.00001 0.00001 1.18225 D51 -1.95810 -0.00000 0.00000 0.00001 0.00001 -1.95809 D52 -0.93657 0.00000 0.00000 0.00001 0.00001 -0.93656 D53 2.20628 0.00000 0.00000 0.00001 0.00001 2.20629 D54 1.10613 -0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08734 D57 -1.06298 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11907 0.00000 0.00000 0.00000 0.00000 3.11907 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12883 0.00000 0.00000 -0.00000 -0.00000 -3.12883 D61 1.05321 0.00000 0.00000 -0.00000 -0.00000 1.05321 D62 -1.03912 -0.00000 0.00000 -0.00000 -0.00000 -1.03912 D63 1.86193 -0.00000 0.00000 -0.00001 -0.00001 1.86192 D64 -1.28297 0.00000 0.00000 0.00000 0.00000 -1.28297 D65 -2.25664 -0.00000 0.00000 -0.00001 -0.00001 -2.25666 D66 0.88164 0.00000 0.00000 0.00000 0.00000 0.88164 D67 -0.17296 -0.00000 0.00000 -0.00001 -0.00001 -0.17297 D68 2.96533 0.00000 0.00000 0.00000 0.00000 2.96533 D69 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D70 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13275 D77 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00001 -0.00001 0.00517 D86 -3.12663 0.00000 0.00000 -0.00001 -0.00001 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 -0.00000 0.00000 -0.00001 -0.00001 0.00709 D89 -2.95707 -0.00000 0.00000 -0.00010 -0.00010 -2.95718 D90 0.18459 -0.00000 0.00000 -0.00010 -0.00010 0.18449 D91 0.19269 -0.00000 0.00000 -0.00011 -0.00011 0.19258 D92 -2.94884 -0.00000 0.00000 -0.00011 -0.00011 -2.94894 D93 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 0.00000 0.00000 -0.00001 -0.00001 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D105 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 -0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00001 0.00001 3.12437 D112 -0.01068 0.00000 0.00000 0.00001 0.00001 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.305567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757801 -1.550750 2.613030 2 9 0 -3.555450 -0.924265 1.740457 3 9 0 -6.938814 -0.986666 -1.491107 4 8 0 -0.783506 0.306798 -1.221888 5 7 0 -2.203752 2.004640 0.784488 6 7 0 1.569199 -1.036976 0.238656 7 7 0 -1.994652 2.742593 -0.325310 8 7 0 -3.829692 3.466286 0.764834 9 7 0 8.696804 0.780462 -1.731116 10 6 0 -1.506660 -0.179510 -0.116729 11 6 0 -0.867572 -1.537888 0.290924 12 6 0 -1.387710 0.834045 1.046892 13 6 0 -2.976278 -0.397509 -0.489791 14 6 0 -0.783461 -2.491139 -0.903838 15 6 0 0.498713 -1.349573 0.899574 16 6 0 -3.934628 -0.764312 0.453204 17 6 0 -3.420336 -0.237588 -1.803042 18 6 0 2.669089 -0.932682 1.066643 19 6 0 -5.270067 -0.968393 0.153006 20 6 0 -4.752112 -0.433352 -2.158051 21 6 0 -3.306568 2.438575 1.412949 22 6 0 2.416178 -1.173778 2.389653 23 6 0 -5.651875 -0.795486 -1.168815 24 6 0 3.973874 -0.574169 0.479468 25 6 0 -2.993479 3.608013 -0.292573 26 6 0 5.158042 -0.666305 1.223161 27 6 0 4.034257 -0.132082 -0.848429 28 6 0 6.375294 -0.316756 0.660617 29 6 0 5.247066 0.218473 -1.422347 30 6 0 6.420946 0.127811 -0.666374 31 6 0 7.681604 0.489313 -1.256073 32 1 0 -1.519509 -1.969463 1.057577 33 1 0 -0.343374 1.144248 1.131703 34 1 0 -1.718743 0.407342 1.993559 35 1 0 -0.125089 -2.073250 -1.666121 36 1 0 -1.773504 -2.650968 -1.336841 37 1 0 -0.383552 -3.455400 -0.583251 38 1 0 -1.026490 1.241678 -1.341740 39 1 0 -2.695121 0.039250 -2.559149 40 1 0 -5.980302 -1.248847 0.920539 41 1 0 -5.093720 -0.310222 -3.178576 42 1 0 -3.674611 1.985518 2.323028 43 1 0 3.095466 -1.143443 3.228628 44 1 0 -3.115048 4.364794 -1.054146 45 1 0 5.135305 -1.024796 2.246449 46 1 0 3.117401 -0.064977 -1.421959 47 1 0 7.289496 -0.391251 1.238506 48 1 0 5.290740 0.562773 -2.449502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444998 0.000000 3 F 8.740710 4.679107 0.000000 4 O 4.531303 4.239655 6.295501 0.000000 5 N 4.975456 3.364439 6.045416 2.987527 0.000000 6 N 2.561246 5.341361 8.682217 3.078008 4.876937 7 N 5.885800 4.488800 6.301682 2.864232 1.349055 8 N 7.044968 4.505994 5.880875 4.817539 2.186430 9 N 9.345262 12.848177 15.736992 9.505786 11.253844 10 C 3.802588 2.863798 5.661158 1.407417 2.463461 11 C 2.834463 3.114862 6.351335 2.387160 3.818179 12 C 3.569769 2.876071 6.369552 2.406329 1.450887 13 C 4.990071 2.363666 4.129338 2.416663 2.826819 14 C 3.953249 4.138999 6.363701 2.815956 5.007964 15 C 1.744572 4.162236 7.820733 2.981318 4.308981 16 C 5.225153 1.351436 3.585376 3.725960 3.282191 17 C 6.219560 3.611948 3.610832 2.754445 3.633590 18 C 2.535022 6.260909 9.942675 4.323667 5.696670 19 C 6.536517 2.337062 2.342681 4.862682 4.317405 20 C 7.373665 4.107476 2.352155 4.144159 4.593091 21 C 5.820138 3.387904 5.775727 4.225244 1.341442 22 C 1.715290 6.011993 10.129718 5.047110 5.832894 23 C 7.480423 3.588237 1.340386 4.991879 4.852386 24 C 3.981070 7.642210 11.096850 5.128682 6.701221 25 C 7.009099 4.999056 6.173591 4.079906 2.086752 26 C 4.698521 8.732645 12.401766 6.498246 7.843621 27 C 4.972875 8.058135 11.025046 4.852106 6.792993 28 C 6.073787 10.007737 13.503487 7.428396 8.888434 29 C 6.290303 9.423028 12.245520 6.034549 7.973406 30 C 6.755980 10.316403 13.431508 7.228054 8.944993 31 C 8.189680 11.715322 14.696611 8.467147 10.206879 32 H 2.789426 2.388268 6.068817 3.304395 4.041815 33 H 3.266486 3.868689 7.410786 2.536618 2.078904 34 H 3.217318 2.282702 6.429253 3.350205 2.061177 35 H 4.400413 4.969136 6.902038 2.509080 5.191870 36 H 4.818659 3.953049 5.429008 3.121167 5.134184 37 H 3.891862 4.676237 7.063307 3.836919 5.915731 38 H 5.159608 4.537277 6.320079 0.973348 2.547333 39 H 6.418895 4.489447 4.494679 2.348216 3.909490 40 H 6.953971 2.580218 2.608355 5.832385 4.986584 41 H 8.325979 5.190396 2.590270 4.773603 5.423687 42 H 5.677637 2.969919 5.834083 4.872681 2.128590 43 H 2.451436 6.818899 11.089962 6.079204 6.630684 44 H 7.964974 5.998158 6.591680 4.683115 3.127517 45 H 4.424200 8.706053 12.639427 6.988192 8.073201 46 H 4.904729 7.434123 10.098601 3.923687 6.120980 47 H 6.774717 10.869633 14.500004 8.468422 9.801438 48 H 7.116442 9.900612 12.364517 6.202341 8.288853 6 7 8 9 10 6 N 0.000000 7 N 5.225345 0.000000 8 N 7.050124 2.253778 0.000000 9 N 7.614844 10.960543 13.052070 0.000000 10 C 3.212858 2.969904 4.411968 10.374897 0.000000 11 C 2.488272 4.469068 5.834424 10.046925 1.555573 12 C 3.591277 2.427730 3.601601 10.460288 1.547727 13 C 4.647678 3.294068 4.151062 11.797854 1.531821 14 C 2.992472 5.403113 6.896006 10.062961 2.546799 15 C 1.296329 4.946013 6.476554 8.869401 2.534452 16 C 5.514751 4.082643 4.243358 12.911648 2.561610 17 C 5.450046 3.619081 4.525510 12.160045 2.551309 18 C 1.380651 6.098825 7.853417 6.862629 4.405056 19 C 6.840146 4.972781 4.702701 14.201475 3.854650 20 C 6.787307 4.587936 4.959969 13.510328 3.842446 21 C 6.101764 2.198885 1.322839 12.518604 3.526181 22 C 2.315789 6.493413 7.948656 7.761833 4.760167 23 C 7.360923 5.157982 5.022155 14.445912 4.320777 24 C 2.460619 6.875455 8.792176 5.387744 5.526976 25 C 6.532698 1.321998 1.355526 12.113099 4.072699 26 C 3.739846 8.073375 9.902916 4.831535 6.815463 27 C 2.842024 6.699639 8.797305 4.832310 5.589222 28 C 4.878045 8.965917 10.884118 3.509086 7.921383 29 C 4.226321 7.747074 9.885322 3.508827 6.890272 30 C 5.071021 8.819053 10.875171 2.595990 7.952578 31 C 6.474973 9.978653 12.060529 1.158044 9.282760 32 H 3.328705 4.933722 5.913545 10.941296 2.140816 33 H 3.035325 2.721087 4.204863 9.489620 2.159665 34 H 3.997036 3.302526 3.914462 11.067793 2.200611 35 H 2.751845 5.337170 7.093665 9.272201 2.809912 36 H 4.032471 5.492049 6.787175 11.025313 2.769112 37 H 3.215205 6.409157 7.848754 10.085286 3.494348 38 H 3.798356 2.055046 4.152647 9.742012 1.936747 39 H 5.212523 3.576137 4.907208 11.446004 2.725015 40 H 7.583193 5.776603 5.184771 15.052137 4.715175 41 H 7.523306 5.202406 5.604486 13.909109 4.717944 42 H 6.401376 3.226317 2.155155 13.074409 3.916602 43 H 3.358685 7.324006 8.676273 7.724990 5.770629 44 H 7.265853 2.101910 2.150981 12.362264 4.910841 45 H 4.092493 8.464245 10.135885 5.635979 7.100340 46 H 2.469687 5.934490 8.094071 5.651556 4.806109 47 H 5.842813 9.922797 11.778850 3.488852 8.902464 48 H 4.861611 7.895616 10.096763 3.487799 7.224781 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530152 0.000000 14 C 1.530757 3.902219 3.059929 0.000000 15 C 1.507533 2.889374 3.861648 2.489867 0.000000 16 C 3.167267 3.064964 1.393635 3.841008 4.494028 17 C 3.548532 3.660887 1.395490 3.583318 4.888721 18 C 3.670965 4.424854 5.880396 4.269857 2.216357 19 C 4.441318 4.372701 2.449605 4.854411 5.829364 20 C 4.723042 4.816343 2.436794 4.643030 6.144892 21 C 4.797906 2.527950 3.431164 6.002970 5.393866 22 C 3.914110 4.505988 6.162173 4.777051 2.434730 23 C 5.056832 5.074232 2.788956 5.162064 6.512679 24 C 4.940031 5.572398 7.019635 5.312301 3.585315 25 C 5.598236 3.473839 4.010412 6.515940 6.180153 26 C 6.159282 6.717811 8.317068 6.569293 4.720266 27 C 5.225165 5.824377 7.024719 5.364571 4.127696 28 C 7.354383 7.857339 9.422412 7.643509 5.971433 29 C 6.588543 7.106076 8.298944 6.631599 5.513342 30 C 7.537471 8.025531 9.413551 7.669339 6.301404 31 C 8.921388 9.363490 10.722131 8.981341 7.721544 32 H 1.095004 2.806625 2.643400 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189646 2.642373 34 H 2.721649 1.089879 2.897621 4.203671 3.033260 35 H 2.160537 4.172172 3.510147 1.090486 2.737815 36 H 2.170087 4.239851 2.691140 1.092347 3.443567 37 H 2.162246 4.697344 4.010194 1.092017 2.722438 38 H 3.227512 2.449940 2.685968 3.766264 3.750242 39 H 3.734999 3.917213 2.133553 3.577341 4.908378 40 H 5.159454 5.044433 3.426072 5.646131 6.479832 41 H 5.604009 5.735717 3.423558 5.339398 6.999063 42 H 4.941993 2.860827 3.752125 6.229917 5.528625 43 H 4.948875 5.363702 7.158850 5.825773 3.494297 44 H 6.457710 4.456933 4.797634 7.243115 7.037776 45 H 6.334183 6.887956 8.583605 6.863400 4.839167 46 H 4.580770 5.215313 6.173527 4.622925 3.727899 47 H 8.291589 8.765384 10.410243 8.612305 6.866439 48 H 7.060278 7.543212 8.550216 6.972186 6.151171 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634284 6.767521 0.000000 19 C 1.383895 2.789571 7.991633 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402067 4.185379 6.869773 4.129191 4.805165 22 C 6.652085 7.247072 1.368374 8.007693 8.521399 23 C 2.362383 2.386055 8.617107 1.386681 1.385389 24 C 7.910831 7.745804 1.475050 9.258101 9.116972 25 C 4.534223 4.153598 7.384447 5.130779 4.785962 26 C 9.125738 9.106606 2.508056 10.487228 10.473683 27 C 8.099203 7.516207 2.484381 9.395357 8.888541 28 C 10.321716 10.101002 3.778913 11.674619 11.479445 29 C 9.422688 8.687737 3.763801 10.700489 10.047373 30 C 10.454054 9.913443 4.266665 11.770846 11.286152 31 C 11.808050 11.139148 5.704594 13.109393 12.500487 32 H 2.765946 3.846515 4.315014 3.985859 4.811406 33 H 4.123114 4.471006 3.659618 5.449166 5.722611 34 H 2.942042 4.210170 4.680588 4.229915 5.209987 35 H 4.551641 3.774527 4.071403 5.567829 4.933619 36 H 3.381448 2.958682 5.335342 4.156520 3.803197 37 H 4.574530 4.589581 4.290090 5.532206 5.540495 38 H 3.962712 2.851583 4.917871 5.012646 4.165615 39 H 3.355050 1.083638 6.547196 3.873173 2.148358 40 H 2.153592 3.872204 8.656400 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335478 4.693752 7.094852 3.997508 5.204999 43 H 7.567625 8.282147 2.213684 8.914721 9.544896 44 H 5.408470 4.672898 8.125100 5.877433 5.188526 45 H 9.249176 9.498266 2.735443 10.614021 10.840223 46 H 7.330513 6.551108 2.673395 8.581742 7.912444 47 H 11.257745 11.134412 4.655196 12.619589 12.511543 48 H 9.761878 8.771621 4.633867 10.983996 10.096341 21 22 23 24 25 21 C 0.000000 22 C 6.837607 0.000000 23 C 4.756587 8.826057 0.000000 24 C 7.934283 2.536682 9.768360 0.000000 25 C 2.091511 7.702224 5.217822 8.162763 0.000000 26 C 9.018089 3.022590 11.072152 1.401365 9.328158 27 C 8.099989 3.766761 9.714108 1.400857 7.980373 28 C 10.094370 4.404390 12.174925 2.421961 10.202269 29 C 9.280755 4.948094 10.948940 2.422024 8.981756 30 C 10.212137 5.203037 12.118495 2.791754 10.044049 31 C 11.474460 6.616789 13.395521 4.229700 11.162975 32 H 4.769766 4.230506 4.838542 5.697220 5.924840 33 H 3.245752 3.817173 6.102059 4.692227 3.888671 34 H 2.642765 4.444593 5.188153 5.971743 4.134689 35 H 6.321317 4.869948 5.694326 4.863363 6.510840 36 H 5.984570 5.798473 4.302651 6.375298 6.461709 37 H 6.875156 4.677868 5.930704 5.330856 7.535782 38 H 3.770893 5.622249 5.057086 5.622965 3.251052 39 H 4.680619 7.217165 3.372270 7.354249 4.238213 40 H 4.581310 8.524366 2.163053 9.986759 5.829395 41 H 5.641977 9.388796 2.141532 9.781218 5.300245 42 H 1.081185 6.861727 4.882266 8.273453 3.152428 43 H 7.557353 1.079922 9.796661 2.941692 8.488254 44 H 3.135850 8.551608 5.751272 8.774858 1.080504 45 H 9.162689 2.726967 11.317237 2.161992 9.694673 46 H 7.454653 4.031072 8.803290 2.146683 7.218671 47 H 10.968816 5.068206 13.169574 3.406310 11.139025 48 H 9.609936 5.890343 11.100714 3.406705 9.085929 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721615 3.722290 2.455584 2.455194 1.437946 32 H 6.805537 6.152491 8.075700 7.531509 8.391745 33 H 5.792413 4.971277 6.891803 6.215565 7.072640 34 H 7.002600 6.439323 8.234955 7.760578 8.567842 35 H 6.183763 4.662286 7.124182 5.845637 6.978161 36 H 7.651068 6.349285 8.708691 7.584814 8.678718 37 H 6.461536 5.534600 7.555150 6.775344 7.690741 38 H 6.961864 5.267042 7.824612 6.356961 7.560497 39 H 8.745048 6.945535 9.631515 8.025134 9.310914 40 H 11.157672 10.230728 12.393430 11.562696 12.577934 41 H 11.162470 9.422382 12.094533 10.502177 11.793666 42 H 9.287499 8.600524 10.443403 9.835985 10.691486 43 H 2.916124 4.304251 4.246807 5.302431 5.276926 44 H 9.946965 8.448478 10.720257 9.340904 10.442106 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398255 3.329262 0.000000 34 H 9.946524 2.562217 1.782545 0.000000 35 H 8.226745 3.061651 4.269397 4.699609 0.000000 36 H 9.963280 2.502439 4.747909 4.521927 1.777485 37 H 9.003344 2.488116 4.909118 4.831506 1.774753 38 H 8.740955 4.038714 2.567890 3.507071 3.450578 39 H 10.467903 4.300895 4.513770 4.670755 3.444593 40 H 13.942974 4.520702 6.127516 4.696298 6.453988 41 H 12.943886 5.785591 6.577217 6.217423 5.484805 42 H 12.000509 4.678430 3.636500 2.534681 6.707161 43 H 6.618995 5.166601 4.632089 5.206432 5.932545 44 H 11.472917 6.864979 4.778288 5.186483 7.124800 45 H 4.587355 6.825860 5.996943 7.006635 6.639218 46 H 4.600729 5.592504 4.467703 5.939456 3.821847 47 H 2.674335 8.951092 7.786518 9.075033 8.138922 48 H 2.673181 8.067919 6.701222 8.300470 6.074003 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963678 4.801168 0.000000 39 H 3.095268 4.632505 2.390031 0.000000 40 H 4.975827 6.201118 5.988395 4.955788 0.000000 41 H 4.460372 6.230051 4.724905 2.501819 4.297649 42 H 6.205308 6.991502 4.582179 5.346308 4.212399 43 H 6.842735 5.655010 6.600575 8.272124 9.365253 44 H 7.148467 8.296882 3.768109 4.599099 6.604697 45 H 7.950852 6.661293 7.481960 9.248867 11.196649 46 H 5.533132 4.945207 4.345758 5.923637 9.468740 47 H 9.688999 8.460702 8.858880 10.691123 13.301282 48 H 7.840261 7.199042 6.449453 8.003754 11.902753 41 42 43 44 45 41 H 0.000000 42 H 6.127964 0.000000 43 H 10.431170 7.512952 0.000000 44 H 5.503102 4.168857 9.340949 0.000000 45 H 11.600624 9.310342 2.267089 10.392782 0.000000 46 H 8.400498 8.022523 4.774048 7.655167 4.295394 47 H 13.147670 11.271063 4.702793 11.667508 2.461274 48 H 10.446564 10.255670 6.322307 9.330577 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617404 0.0598223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6747639559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000002 0.000000 0.000003 Rot= 1.000000 -0.000003 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2308 2046. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000707 -0.000003422 -0.000001976 2 9 0.000000504 -0.000002446 -0.000000210 3 9 -0.000000535 0.000001253 0.000000511 4 8 -0.000000281 0.000001434 0.000000496 5 7 -0.000000722 -0.000001314 0.000002823 6 7 -0.000000070 -0.000000504 -0.000001350 7 7 -0.000000107 0.000000334 0.000003999 8 7 -0.000000119 -0.000001340 0.000005327 9 7 -0.000000670 0.000002634 -0.000001003 10 6 0.000000070 0.000000125 0.000000406 11 6 0.000000305 -0.000000457 -0.000001425 12 6 0.000000464 -0.000001287 0.000001307 13 6 -0.000000332 0.000000255 0.000000476 14 6 -0.000000072 0.000001034 -0.000002672 15 6 0.000000449 -0.000000625 -0.000001985 16 6 0.000000596 -0.000000774 0.000000209 17 6 -0.000000477 0.000001940 0.000000603 18 6 0.000000527 -0.000001075 -0.000001550 19 6 -0.000000316 -0.000000606 -0.000000178 20 6 -0.000000468 0.000002251 0.000000624 21 6 0.000000620 -0.000001770 0.000004029 22 6 0.000000645 -0.000002555 -0.000001922 23 6 0.000000110 0.000000952 0.000000983 24 6 0.000000190 -0.000000402 -0.000001572 25 6 -0.000000204 -0.000000071 0.000005263 26 6 0.000000268 -0.000001078 -0.000002074 27 6 -0.000000229 0.000001343 -0.000001006 28 6 0.000000069 -0.000000415 -0.000001850 29 6 -0.000000496 0.000002116 -0.000000914 30 6 -0.000000234 0.000001184 -0.000001187 31 6 0.000000084 0.000002324 -0.000001447 32 1 0.000000366 -0.000001532 -0.000001853 33 1 0.000000191 -0.000001390 0.000001745 34 1 0.000000326 -0.000002649 0.000000982 35 1 -0.000000275 0.000001990 -0.000002395 36 1 -0.000000175 0.000001479 -0.000002730 37 1 0.000000099 0.000000646 -0.000004061 38 1 -0.000000391 0.000001598 0.000001911 39 1 -0.000000647 0.000002921 0.000000857 40 1 0.000000422 -0.000001610 0.000000137 41 1 -0.000000761 0.000003489 0.000000998 42 1 0.000000269 -0.000003205 0.000003371 43 1 0.000000929 -0.000003726 -0.000002103 44 1 -0.000000654 0.000001035 0.000006239 45 1 0.000000637 -0.000002451 -0.000002378 46 1 -0.000000323 0.000001984 -0.000000767 47 1 0.000000366 -0.000001023 -0.000002138 48 1 -0.000000652 0.000003403 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000097 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 16 17 18 37 DE= 4.41D-11 DEPred=-5.31D-11 R=-8.31D-01 Trust test=-8.31D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00087 0.00273 0.00363 0.00469 0.00568 Eigenvalues --- 0.00798 0.00938 0.01278 0.01447 0.01489 Eigenvalues --- 0.01570 0.01831 0.01899 0.02092 0.02098 Eigenvalues --- 0.02135 0.02149 0.02153 0.02186 0.02190 Eigenvalues --- 0.02194 0.02203 0.02211 0.02225 0.02233 Eigenvalues --- 0.02240 0.02268 0.02273 0.02283 0.02307 Eigenvalues --- 0.02480 0.02504 0.02799 0.02839 0.04047 Eigenvalues --- 0.04886 0.05123 0.05281 0.05638 0.05681 Eigenvalues --- 0.05716 0.05816 0.06730 0.06943 0.07124 Eigenvalues --- 0.07761 0.08452 0.08700 0.09235 0.12440 Eigenvalues --- 0.14262 0.15051 0.15796 0.15947 0.15976 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16026 0.16062 0.16090 0.16278 0.17184 Eigenvalues --- 0.17514 0.19544 0.20370 0.21096 0.22082 Eigenvalues --- 0.22474 0.22740 0.23286 0.23830 0.24061 Eigenvalues --- 0.24279 0.24508 0.24899 0.24999 0.25142 Eigenvalues --- 0.25421 0.25803 0.25981 0.27002 0.27792 Eigenvalues --- 0.28369 0.29092 0.29750 0.30608 0.31611 Eigenvalues --- 0.32637 0.33806 0.33925 0.34115 0.34560 Eigenvalues --- 0.34570 0.34621 0.34870 0.34943 0.35146 Eigenvalues --- 0.35478 0.35498 0.35543 0.35610 0.35635 Eigenvalues --- 0.35672 0.35731 0.35904 0.36151 0.36367 Eigenvalues --- 0.37054 0.39947 0.40682 0.42062 0.42509 Eigenvalues --- 0.42942 0.43450 0.44255 0.45915 0.46026 Eigenvalues --- 0.46668 0.46794 0.47320 0.47564 0.47662 Eigenvalues --- 0.48002 0.49214 0.49417 0.50303 0.52496 Eigenvalues --- 0.52887 0.53300 0.54872 0.56648 0.60397 Eigenvalues --- 0.63946 0.65831 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.43474922D-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: 0.49398 0.50602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 0.00000 0.00000 1.92747 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.051540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757804 -1.550730 2.613038 2 9 0 -3.555453 -0.924269 1.740457 3 9 0 -6.938811 -0.986693 -1.491112 4 8 0 -0.783508 0.306795 -1.221889 5 7 0 -2.203764 2.004644 0.784474 6 7 0 1.569200 -1.036969 0.238660 7 7 0 -1.994663 2.742590 -0.325329 8 7 0 -3.829685 3.466310 0.764827 9 7 0 8.696809 0.780450 -1.731119 10 6 0 -1.506663 -0.179509 -0.116729 11 6 0 -0.867571 -1.537883 0.290934 12 6 0 -1.387721 0.834052 1.046888 13 6 0 -2.976279 -0.397516 -0.489791 14 6 0 -0.783460 -2.491142 -0.903822 15 6 0 0.498715 -1.349561 0.899581 16 6 0 -3.934629 -0.764321 0.453203 17 6 0 -3.420336 -0.237601 -1.803044 18 6 0 2.669091 -0.932674 1.066646 19 6 0 -5.270067 -0.968408 0.153003 20 6 0 -4.752111 -0.433372 -2.158054 21 6 0 -3.306567 2.438597 1.412943 22 6 0 2.416182 -1.173761 2.389658 23 6 0 -5.651873 -0.795506 -1.168818 24 6 0 3.973876 -0.574166 0.479469 25 6 0 -2.993479 3.608022 -0.292588 26 6 0 5.158052 -0.666364 1.223142 27 6 0 4.034252 -0.132021 -0.848410 28 6 0 6.375305 -0.316819 0.660597 29 6 0 5.247061 0.218532 -1.422328 30 6 0 6.420949 0.127808 -0.666374 31 6 0 7.681608 0.489306 -1.256075 32 1 0 -1.519505 -1.969455 1.057590 33 1 0 -0.343386 1.144257 1.131707 34 1 0 -1.718762 0.407351 1.993553 35 1 0 -0.125092 -2.073255 -1.666110 36 1 0 -1.773504 -2.650977 -1.336822 37 1 0 -0.383547 -3.455399 -0.583230 38 1 0 -1.026493 1.241674 -1.341744 39 1 0 -2.695122 0.039239 -2.559150 40 1 0 -5.980300 -1.248863 0.920537 41 1 0 -5.093719 -0.310246 -3.178580 42 1 0 -3.674610 1.985547 2.323027 43 1 0 3.095471 -1.143419 3.228631 44 1 0 -3.115046 4.364800 -1.054164 45 1 0 5.135320 -1.024906 2.246413 46 1 0 3.117389 -0.064868 -1.421924 47 1 0 7.289513 -0.391363 1.238470 48 1 0 5.290730 0.562878 -2.449467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445001 0.000000 3 F 8.740714 4.679108 0.000000 4 O 4.531303 4.239656 6.295502 0.000000 5 N 4.975462 3.364446 6.045417 2.987526 0.000000 6 N 2.561247 5.341363 8.682217 3.078010 4.876944 7 N 5.885803 4.488807 6.301682 2.864230 1.349055 8 N 7.044973 4.506023 5.880915 4.817548 2.186429 9 N 9.345261 12.848184 15.736996 9.505792 11.253859 10 C 3.802589 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114859 6.351335 2.387160 3.818179 12 C 3.569774 2.876072 6.369550 2.406330 1.450888 13 C 4.990073 2.363666 4.129338 2.416664 2.826819 14 C 3.953248 4.138991 6.363696 2.815957 5.007963 15 C 1.744572 4.162238 7.820734 2.981316 4.308983 16 C 5.225156 1.351436 3.585376 3.725960 3.282194 17 C 6.219562 3.611948 3.610832 2.754445 3.633587 18 C 2.535022 6.260913 9.942677 4.323670 5.696681 19 C 6.536520 2.337062 2.342682 4.862682 4.317408 20 C 7.373668 4.107476 2.352155 4.144160 4.593089 21 C 5.820144 3.387931 5.775755 4.225251 1.341441 22 C 1.715290 6.011998 10.129722 5.047111 5.832905 23 C 7.480425 3.588236 1.340386 4.991880 4.852386 24 C 3.981070 7.642216 11.096852 5.128686 6.701233 25 C 7.009102 4.999074 6.173614 4.079910 2.086751 26 C 4.698521 8.732657 12.401770 6.498258 7.843663 27 C 4.972873 8.058133 11.025046 4.852098 6.792973 28 C 6.073786 10.007749 13.503491 7.428409 8.888473 29 C 6.290302 9.423027 12.245521 6.034545 7.973391 30 C 6.755979 10.316409 13.431512 7.228059 8.945007 31 C 8.189679 11.715329 14.696615 8.467153 10.206893 32 H 2.789424 2.388263 6.068820 3.304395 4.041815 33 H 3.266484 3.868688 7.410787 2.536625 2.078904 34 H 3.217332 2.282696 6.429243 3.350206 2.061176 35 H 4.400414 4.969129 6.902030 2.509080 5.191869 36 H 4.818657 3.953038 5.429001 3.121172 5.134182 37 H 3.891860 4.676230 7.063303 3.836920 5.915731 38 H 5.159607 4.537280 6.320082 0.973348 2.547330 39 H 6.418896 4.489447 4.494680 2.348216 3.909485 40 H 6.953973 2.580216 2.608357 5.832385 4.986587 41 H 8.325981 5.190396 2.590270 4.773604 5.423684 42 H 5.677646 2.969952 5.834113 4.872690 2.128590 43 H 2.451437 6.818906 11.089967 6.079205 6.630694 44 H 7.964976 5.998176 6.591706 4.683119 3.127516 45 H 4.424200 8.706069 12.639430 6.988209 8.073264 46 H 4.904728 7.434114 10.098600 3.923665 6.120927 47 H 6.774717 10.869649 14.500009 8.468439 9.801493 48 H 7.116439 9.900606 12.364517 6.202330 8.288818 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050130 2.253778 0.000000 9 N 7.614844 10.960557 13.052074 0.000000 10 C 3.212860 2.969902 4.411980 10.374903 0.000000 11 C 2.488273 4.469067 5.834436 10.046927 1.555573 12 C 3.591286 2.427731 3.601602 10.460303 1.547726 13 C 4.647679 3.294068 4.151087 11.797860 1.531821 14 C 2.992472 5.403111 6.896021 10.062964 2.546799 15 C 1.296329 4.946012 6.476560 8.869401 2.534452 16 C 5.514753 4.082646 4.243390 12.911654 2.561610 17 C 5.450048 3.619077 4.525537 12.160050 2.551309 18 C 1.380652 6.098833 7.853423 6.862629 4.405060 19 C 6.840147 4.972784 4.702740 14.201481 3.854650 20 C 6.787307 4.587933 4.960003 13.510333 3.842446 21 C 6.101771 2.198885 1.322839 12.518611 3.526192 22 C 2.315790 6.493421 7.948660 7.761832 4.760170 23 C 7.360924 5.157982 5.022194 14.445917 4.320777 24 C 2.460619 6.875466 8.792181 5.387743 5.526981 25 C 6.532703 1.321998 1.355525 12.113107 4.072706 26 C 3.739841 8.073417 9.902953 4.831535 6.815476 27 C 2.842030 6.699613 8.797273 4.832310 5.589217 28 C 4.878042 8.965958 10.884151 3.509086 7.921395 29 C 4.226325 7.747054 9.885293 3.508827 6.890269 30 C 5.071022 8.819066 10.875175 2.595990 7.952583 31 C 6.474974 9.978667 12.060533 1.158044 9.282766 32 H 3.328705 4.933721 5.913559 10.941296 2.140817 33 H 3.035336 2.721092 4.204856 9.489640 2.159667 34 H 3.997049 3.302526 3.914460 11.067814 2.200609 35 H 2.751847 5.337167 7.093677 9.272206 2.809910 36 H 4.032472 5.492048 6.787195 11.025317 2.769113 37 H 3.215202 6.409155 7.848770 10.085283 3.494348 38 H 3.798357 2.055042 4.152654 9.742020 1.936747 39 H 5.212524 3.576130 4.907227 11.446009 2.725015 40 H 7.583193 5.776607 5.184810 15.052141 4.715175 41 H 7.523306 5.202402 5.604517 13.909113 4.717944 42 H 6.401385 3.226317 2.155155 13.074416 3.916614 43 H 3.358685 7.324013 8.676274 7.724985 5.770632 44 H 7.265857 2.101910 2.150981 12.362272 4.910848 45 H 4.092484 8.464309 10.135947 5.635981 7.100357 46 H 2.469699 5.934427 8.094007 5.651556 4.806094 47 H 5.842808 9.922855 11.778903 3.488852 8.902480 48 H 4.861617 7.895572 10.096711 3.487799 7.224773 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530757 3.902219 3.059926 0.000000 15 C 1.507532 2.889378 3.861649 2.489867 0.000000 16 C 3.167265 3.064963 1.393635 3.841001 4.494029 17 C 3.548533 3.660885 1.395490 3.583318 4.888722 18 C 3.670965 4.424865 5.880399 4.269856 2.216357 19 C 4.441317 4.372700 2.449605 4.854404 5.829365 20 C 4.723043 4.816341 2.436794 4.643028 6.144893 21 C 4.797916 2.527951 3.431185 6.002982 5.393872 22 C 3.914110 4.505998 6.162176 4.777050 2.434731 23 C 5.056832 5.074230 2.788956 5.162059 6.512679 24 C 4.940031 5.572411 7.019639 5.312301 3.585314 25 C 5.598242 3.473840 4.010426 6.515949 6.180155 26 C 6.159277 6.717846 8.317077 6.569274 4.720262 27 C 5.225172 5.824366 7.024716 5.364594 4.127699 28 C 7.354380 7.857372 9.422422 7.643494 5.971430 29 C 6.588550 7.106069 8.298943 6.631618 5.513344 30 C 7.537473 8.025545 9.413557 7.669341 6.301404 31 C 8.921390 9.363504 10.722136 8.981343 7.721544 32 H 1.095004 2.806623 2.643401 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189650 2.642375 34 H 2.721648 1.089879 2.897613 4.203668 3.033269 35 H 2.160537 4.172173 3.510142 1.090486 2.737816 36 H 2.170088 4.239850 2.691136 1.092347 3.443567 37 H 2.162247 4.697344 4.010192 1.092017 2.722438 38 H 3.227512 2.449940 2.685970 3.766266 3.750240 39 H 3.735001 3.917210 2.133553 3.577344 4.908378 40 H 5.159451 5.044432 3.426071 5.646122 6.479832 41 H 5.604011 5.735714 3.423558 5.339397 6.999063 42 H 4.942006 2.860827 3.752146 6.229931 5.528634 43 H 4.948876 5.363712 7.158854 5.825773 3.494297 44 H 6.457716 4.456934 4.797648 7.243123 7.037778 45 H 6.334173 6.888007 8.583616 6.863365 4.839159 46 H 4.580782 5.215277 6.173518 4.622971 3.727906 47 H 8.291583 8.765428 10.410255 8.612280 6.866435 48 H 7.060288 7.543191 8.550212 6.972219 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634287 6.767523 0.000000 19 C 1.383896 2.789571 7.991636 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402094 4.185397 6.869780 4.129221 4.805187 22 C 6.652089 7.247074 1.368373 8.007697 8.521401 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910834 7.745807 1.475049 9.258104 9.116974 25 C 4.534241 4.153612 7.384452 5.130801 4.785981 26 C 9.125746 9.106612 2.508055 10.487235 10.473687 27 C 8.099201 7.516206 2.484381 9.395356 8.888540 28 C 10.321725 10.101009 3.778912 11.674627 11.479450 29 C 9.422687 8.687737 3.763801 10.700489 10.047373 30 C 10.454058 9.913447 4.266664 11.770851 11.286155 31 C 11.808055 11.139153 5.704594 13.109398 12.500491 32 H 2.765945 3.846518 4.315013 3.985860 4.811409 33 H 4.123113 4.471008 3.659630 5.449165 5.722613 34 H 2.942033 4.210162 4.680606 4.229906 5.209977 35 H 4.551634 3.774522 4.071405 5.567821 4.933613 36 H 3.381438 2.958683 5.335342 4.156509 3.803195 37 H 4.574525 4.589582 4.290085 5.532200 5.540494 38 H 3.962714 2.851585 4.917873 5.012649 4.165618 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656402 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335510 4.693772 7.094861 3.997542 5.205023 43 H 7.567630 8.282150 2.213683 8.914726 9.544899 44 H 5.408489 4.672913 8.125104 5.877455 5.188546 45 H 9.249187 9.498273 2.735441 10.614030 10.840227 46 H 7.330505 6.551103 2.673396 8.581737 7.912441 47 H 11.257757 11.134421 4.655195 12.619598 12.511549 48 H 9.761874 8.771619 4.633866 10.983993 10.096340 21 22 23 24 25 21 C 0.000000 22 C 6.837614 0.000000 23 C 4.756614 8.826060 0.000000 24 C 7.934291 2.536681 9.768362 0.000000 25 C 2.091511 7.702228 5.217844 8.162769 0.000000 26 C 9.018126 3.022593 11.072156 1.401365 9.328198 27 C 8.099964 3.766757 9.714108 1.400857 7.980342 28 C 10.094404 4.404391 12.174930 2.421961 10.202306 29 C 9.280733 4.948090 10.948941 2.422024 8.981729 30 C 10.212144 5.203035 12.118498 2.791754 10.044056 31 C 11.474467 6.616788 13.395525 4.229700 11.162983 32 H 4.769778 4.230504 4.838544 5.697219 5.924848 33 H 3.245744 3.817180 6.102060 4.692243 3.888669 34 H 2.642763 4.444612 5.188142 5.971763 4.134687 35 H 6.321327 4.869950 5.694318 4.863365 6.510846 36 H 5.984585 5.798472 4.302644 6.375299 6.461720 37 H 6.875169 4.677864 5.930700 5.330851 7.535790 38 H 3.770897 5.622250 5.057089 5.622970 3.251055 39 H 4.680631 7.217166 3.372270 7.354251 4.238223 40 H 4.581340 8.524369 2.163054 9.986761 5.829418 41 H 5.641997 9.388798 2.141532 9.781219 5.300262 42 H 1.081185 6.861735 4.882295 8.273462 3.152428 43 H 7.557358 1.079922 9.796665 2.941690 8.488256 44 H 3.135850 8.551611 5.751295 8.774864 1.080504 45 H 9.162750 2.726974 11.317242 2.161991 9.694736 46 H 7.454598 4.031066 8.803287 2.146684 7.218603 47 H 10.968867 5.068209 13.169580 3.406310 11.139082 48 H 9.609894 5.890337 11.100713 3.406705 9.085876 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152497 8.075694 7.531514 8.391745 33 H 5.792455 4.971263 6.891843 6.215558 7.072658 34 H 7.002640 6.439320 8.234993 7.760579 8.567862 35 H 6.183747 4.662313 7.124169 5.845660 6.978166 36 H 7.651050 6.349308 8.708677 7.584835 8.678721 37 H 6.461503 5.534628 7.555122 6.775367 7.690738 38 H 6.961886 5.267025 7.824633 6.356949 7.560504 39 H 8.745053 6.945533 9.631520 8.025134 9.310918 40 H 11.157678 10.230727 12.393436 11.562695 12.577937 41 H 11.162472 9.422383 12.094537 10.502178 11.793669 42 H 9.287535 8.600503 10.443436 9.835966 10.691493 43 H 2.916129 4.304242 4.246808 5.302421 5.276921 44 H 9.947004 8.448443 10.720295 9.340874 10.442112 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398273 3.329256 0.000000 34 H 9.946545 2.562213 1.782545 0.000000 35 H 8.226750 3.061651 4.269405 4.699609 0.000000 36 H 9.963284 2.502438 4.747912 4.521920 1.777485 37 H 9.003341 2.488116 4.909120 4.831505 1.774753 38 H 8.740962 4.038715 2.567896 3.507070 3.450579 39 H 10.467907 4.300899 4.513773 4.670748 3.444591 40 H 13.942977 4.520700 6.127513 4.696288 6.453978 41 H 12.943890 5.785595 6.577219 6.217414 5.484799 42 H 12.000516 4.678445 3.636491 2.534679 6.707173 43 H 6.618991 5.166601 4.632094 5.206452 5.932547 44 H 11.472923 6.864987 4.778288 5.186482 7.124806 45 H 4.587357 6.825846 5.997003 7.006692 6.639187 46 H 4.600729 5.592516 4.467660 5.939431 3.821902 47 H 2.674336 8.951083 7.786570 9.075082 8.138901 48 H 2.673181 8.067928 6.701199 8.300457 6.074040 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963683 4.801169 0.000000 39 H 3.095275 4.632508 2.390031 0.000000 40 H 4.975815 6.201110 5.988397 4.955787 0.000000 41 H 4.460372 6.230052 4.724907 2.501819 4.297649 42 H 6.205324 6.991518 4.582184 5.346322 4.212434 43 H 6.842734 5.655007 6.600575 8.272125 9.365257 44 H 7.148479 8.296890 3.768113 4.599109 6.604721 45 H 7.950818 6.661236 7.481991 9.248873 11.196656 46 H 5.533176 4.945267 4.345716 5.923631 9.468735 47 H 9.688976 8.460659 8.858909 10.691130 13.301291 48 H 7.840295 7.199084 6.449428 8.003752 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127986 0.000000 43 H 10.431173 7.512959 0.000000 44 H 5.503121 4.168857 9.340950 0.000000 45 H 11.600625 9.310400 2.267109 10.392847 0.000000 46 H 8.400497 8.022476 4.774036 7.655094 4.295394 47 H 13.147674 11.271112 4.702799 11.667567 2.461274 48 H 10.446565 10.255632 6.322295 9.330517 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894075 0.0617403 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734033338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3442 3135. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000904 -0.000003212 -0.000002031 2 9 0.000000488 -0.000002429 -0.000000225 3 9 -0.000000376 0.000001263 0.000000590 4 8 -0.000000303 0.000001459 0.000000695 5 7 0.000000023 -0.000001211 0.000003189 6 7 0.000000209 -0.000000145 -0.000001741 7 7 -0.000000121 0.000000233 0.000004154 8 7 -0.000000122 -0.000001292 0.000005271 9 7 -0.000000447 0.000002745 -0.000001119 10 6 -0.000000203 0.000000024 0.000000261 11 6 0.000000181 -0.000000500 -0.000001627 12 6 0.000000139 -0.000001327 0.000001436 13 6 -0.000000191 0.000000316 0.000000329 14 6 -0.000000053 0.000001045 -0.000002741 15 6 0.000000158 -0.000001078 -0.000001473 16 6 0.000000225 -0.000000826 0.000000031 17 6 -0.000000274 0.000001912 0.000000869 18 6 0.000000406 -0.000001196 -0.000001519 19 6 0.000000248 -0.000000615 0.000000364 20 6 -0.000000493 0.000002280 0.000000686 21 6 0.000000244 -0.000002053 0.000003799 22 6 0.000000598 -0.000002698 -0.000001902 23 6 -0.000000238 0.000000967 0.000000537 24 6 0.000000174 -0.000000298 -0.000001600 25 6 -0.000000503 0.000000183 0.000005158 26 6 0.000000345 -0.000001132 -0.000001926 27 6 -0.000000232 0.000001296 -0.000001040 28 6 0.000000204 -0.000000325 -0.000001895 29 6 -0.000000288 0.000002118 -0.000000930 30 6 -0.000000096 0.000001292 -0.000001384 31 6 -0.000000501 0.000002067 -0.000001104 32 1 0.000000424 -0.000001435 -0.000001924 33 1 0.000000201 -0.000001438 0.000001586 34 1 0.000000485 -0.000002568 0.000001021 35 1 -0.000000264 0.000001994 -0.000002392 36 1 -0.000000113 0.000001492 -0.000002684 37 1 0.000000112 0.000000658 -0.000004012 38 1 -0.000000406 0.000001536 0.000001862 39 1 -0.000000678 0.000002904 0.000000809 40 1 0.000000294 -0.000001604 0.000000041 41 1 -0.000000783 0.000003484 0.000000960 42 1 0.000000426 -0.000003135 0.000003415 43 1 0.000000843 -0.000003742 -0.000002113 44 1 -0.000000581 0.000001043 0.000006193 45 1 0.000000627 -0.000002353 -0.000002437 46 1 -0.000000357 0.000001930 -0.000000757 47 1 0.000000324 -0.000000968 -0.000002159 48 1 -0.000000658 0.000003337 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001706 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 0.000000054 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 16 17 18 38 DE= -5.68D-11 DEPred=-4.05D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00062 0.00277 0.00379 0.00460 0.00588 Eigenvalues --- 0.00805 0.00940 0.01307 0.01459 0.01487 Eigenvalues --- 0.01562 0.01830 0.01892 0.02092 0.02099 Eigenvalues --- 0.02137 0.02150 0.02153 0.02186 0.02191 Eigenvalues --- 0.02197 0.02203 0.02211 0.02225 0.02238 Eigenvalues --- 0.02242 0.02268 0.02273 0.02283 0.02308 Eigenvalues --- 0.02492 0.02508 0.02799 0.02834 0.04048 Eigenvalues --- 0.04881 0.05152 0.05288 0.05639 0.05694 Eigenvalues --- 0.05717 0.05806 0.06741 0.07084 0.07213 Eigenvalues --- 0.07783 0.08471 0.08745 0.09245 0.12478 Eigenvalues --- 0.14434 0.15091 0.15764 0.15951 0.15977 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16025 0.16066 0.16091 0.16283 0.17190 Eigenvalues --- 0.17531 0.19507 0.20324 0.21181 0.22092 Eigenvalues --- 0.22492 0.22750 0.23274 0.23801 0.24090 Eigenvalues --- 0.24274 0.24491 0.24906 0.24997 0.25158 Eigenvalues --- 0.25414 0.25829 0.25998 0.27003 0.27811 Eigenvalues --- 0.28443 0.29103 0.29732 0.30704 0.31632 Eigenvalues --- 0.32664 0.33747 0.33940 0.34110 0.34565 Eigenvalues --- 0.34571 0.34627 0.34871 0.34945 0.35189 Eigenvalues --- 0.35478 0.35499 0.35549 0.35615 0.35643 Eigenvalues --- 0.35676 0.35737 0.35902 0.36153 0.36370 Eigenvalues --- 0.37071 0.39943 0.40863 0.42064 0.42534 Eigenvalues --- 0.42983 0.43440 0.44253 0.45985 0.46130 Eigenvalues --- 0.46683 0.46878 0.47333 0.47569 0.47678 Eigenvalues --- 0.48000 0.49426 0.49455 0.50384 0.52509 Eigenvalues --- 0.52886 0.53400 0.54908 0.56653 0.60390 Eigenvalues --- 0.63963 0.65905 1.29776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.83652074D-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: 0.57730 0.42270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.292476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550723 2.613043 2 9 0 -3.555457 -0.924285 1.740451 3 9 0 -6.938801 -0.986693 -1.491133 4 8 0 -0.783503 0.306811 -1.221871 5 7 0 -2.203776 2.004646 0.784490 6 7 0 1.569203 -1.036964 0.238663 7 7 0 -1.994663 2.742602 -0.325304 8 7 0 -3.829718 3.466288 0.764819 9 7 0 8.696813 0.780423 -1.731140 10 6 0 -1.506662 -0.179501 -0.116718 11 6 0 -0.867569 -1.537875 0.290941 12 6 0 -1.387730 0.834055 1.046905 13 6 0 -2.976276 -0.397511 -0.489790 14 6 0 -0.783458 -2.491132 -0.903816 15 6 0 0.498718 -1.349554 0.899587 16 6 0 -3.934628 -0.764327 0.453197 17 6 0 -3.420327 -0.237584 -1.803043 18 6 0 2.669096 -0.932670 1.066647 19 6 0 -5.270064 -0.968417 0.152990 20 6 0 -4.752100 -0.433357 -2.158061 21 6 0 -3.306599 2.438578 1.412939 22 6 0 2.416188 -1.173754 2.389660 23 6 0 -5.651866 -0.795504 -1.168832 24 6 0 3.973881 -0.574166 0.479466 25 6 0 -2.993492 3.608019 -0.292578 26 6 0 5.158056 -0.666344 1.223144 27 6 0 4.034257 -0.132049 -0.848421 28 6 0 6.375308 -0.316805 0.660594 29 6 0 5.247066 0.218498 -1.422344 30 6 0 6.420953 0.127794 -0.666387 31 6 0 7.681612 0.489285 -1.256092 32 1 0 -1.519502 -1.969449 1.057598 33 1 0 -0.343397 1.144263 1.131731 34 1 0 -1.718776 0.407349 1.993566 35 1 0 -0.125091 -2.073244 -1.666104 36 1 0 -1.773502 -2.650966 -1.336815 37 1 0 -0.383545 -3.455389 -0.583226 38 1 0 -1.026488 1.241691 -1.341722 39 1 0 -2.695111 0.039265 -2.559143 40 1 0 -5.980300 -1.248882 0.920518 41 1 0 -5.093703 -0.310223 -3.178587 42 1 0 -3.674654 1.985517 2.323011 43 1 0 3.095479 -1.143414 3.228632 44 1 0 -3.115054 4.364802 -1.054150 45 1 0 5.135323 -1.024863 2.246422 46 1 0 3.117396 -0.064912 -1.421940 47 1 0 7.289515 -0.391333 1.238471 48 1 0 5.290736 0.562821 -2.449491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679108 0.000000 4 O 4.531297 4.239656 6.295503 0.000000 5 N 4.975465 3.364452 6.045414 2.987524 0.000000 6 N 2.561246 5.341367 8.682215 3.078006 4.876955 7 N 5.885799 4.488817 6.301691 2.864231 1.349055 8 N 7.044981 4.506019 5.880881 4.817537 2.186429 9 N 9.345262 12.848194 15.736986 9.505790 11.253886 10 C 3.802589 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387161 3.818179 12 C 3.569776 2.876075 6.369549 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138977 6.363688 2.815962 5.007963 15 C 1.744572 4.162240 7.820736 2.981312 4.308988 16 C 5.225164 1.351436 3.585376 3.725960 3.282197 17 C 6.219565 3.611947 3.610832 2.754446 3.633582 18 C 2.535022 6.260921 9.942678 4.323664 5.696693 19 C 6.536530 2.337062 2.342682 4.862683 4.317409 20 C 7.373673 4.107476 2.352156 4.144160 4.593084 21 C 5.820155 3.387926 5.775725 4.225242 1.341441 22 C 1.715290 6.012009 10.129727 5.047103 5.832912 23 C 7.480434 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642224 11.096850 5.128681 6.701250 25 C 7.009103 4.999079 6.173603 4.079903 2.086752 26 C 4.698521 8.732665 12.401769 6.498249 7.843670 27 C 4.972874 8.058143 11.025040 4.852100 6.793005 28 C 6.073786 10.007758 13.503488 7.428401 8.888485 29 C 6.290302 9.423038 12.245513 6.034547 7.973424 30 C 6.755979 10.316419 13.431505 7.228056 8.945030 31 C 8.189680 11.715339 14.696606 8.467150 10.206918 32 H 2.789425 2.388257 6.068826 3.304396 4.041812 33 H 3.266481 3.868690 7.410786 2.536624 2.078904 34 H 3.217340 2.282699 6.429241 3.350206 2.061176 35 H 4.400414 4.969118 6.902018 2.509086 5.191871 36 H 4.818657 3.953019 5.428990 3.121179 5.134179 37 H 3.891861 4.676215 7.063296 3.836924 5.915730 38 H 5.159599 4.537282 6.320085 0.973348 2.547329 39 H 6.418897 4.489447 4.494679 2.348217 3.909477 40 H 6.953984 2.580217 2.608357 5.832385 4.986590 41 H 8.325986 5.190396 2.590270 4.773604 5.423677 42 H 5.677663 2.969938 5.834071 4.872679 2.128590 43 H 2.451437 6.818918 11.089974 6.079197 6.630702 44 H 7.964975 5.998182 6.591699 4.683113 3.127517 45 H 4.424200 8.706077 12.639432 6.988198 8.073260 46 H 4.904728 7.434124 10.098593 3.923674 6.120970 47 H 6.774717 10.869657 14.500006 8.468430 9.801499 48 H 7.116440 9.900617 12.364507 6.202335 8.288859 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960573 13.052113 0.000000 10 C 3.212863 2.969905 4.411969 10.374908 0.000000 11 C 2.488273 4.469069 5.834427 10.046926 1.555573 12 C 3.591298 2.427730 3.601601 10.460326 1.547727 13 C 4.647679 3.294074 4.151066 11.797859 1.531821 14 C 2.992470 5.403116 6.896006 10.062956 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534452 16 C 5.514754 4.082656 4.243374 12.911657 2.561609 17 C 5.450045 3.619080 4.525504 12.160041 2.551309 18 C 1.380652 6.098835 7.853439 6.862629 4.405062 19 C 6.840147 4.972794 4.702717 14.201480 3.854650 20 C 6.787304 4.587938 4.959965 13.510321 3.842446 21 C 6.101784 2.198885 1.322839 12.518650 3.526182 22 C 2.315789 6.493418 7.948675 7.761833 4.760170 23 C 7.360922 5.157991 5.022161 14.445910 4.320777 24 C 2.460619 6.875472 8.792204 5.387744 5.526984 25 C 6.532708 1.321998 1.355526 12.113133 4.072701 26 C 3.739843 8.073412 9.902968 4.831535 6.815476 27 C 2.842027 6.699638 8.797311 4.832310 5.589225 28 C 4.878043 8.965956 10.884172 3.509086 7.921396 29 C 4.226323 7.747079 9.885334 3.508827 6.890277 30 C 5.071021 8.819079 10.875208 2.595990 7.952588 31 C 6.474973 9.978682 12.060569 1.158044 9.282771 32 H 3.328705 4.933722 5.913548 10.941295 2.140816 33 H 3.035352 2.721087 4.204861 9.489668 2.159667 34 H 3.997065 3.302526 3.914461 11.067841 2.200609 35 H 2.751844 5.337173 7.093664 9.272197 2.809911 36 H 4.032470 5.492053 6.787171 11.025309 2.769112 37 H 3.215199 6.409159 7.848755 10.085272 3.494348 38 H 3.798355 2.055043 4.152644 9.742022 1.936747 39 H 5.212520 3.576129 4.907194 11.445996 2.725016 40 H 7.583194 5.776618 5.184793 15.052143 4.715175 41 H 7.523302 5.202405 5.604476 13.909096 4.717944 42 H 6.401401 3.226317 2.155155 13.074463 3.916601 43 H 3.358685 7.324010 8.676294 7.724988 5.770632 44 H 7.265859 2.101910 2.150981 12.362293 4.910844 45 H 4.092487 8.464293 10.135953 5.635980 7.100354 46 H 2.469694 5.934466 8.094052 5.651556 4.806106 47 H 5.842810 9.922847 11.778919 3.488852 8.902480 48 H 4.861614 7.895609 10.096761 3.487799 7.224783 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548535 3.660883 1.395490 3.583317 4.888722 18 C 3.670965 4.424878 5.880400 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829367 20 C 4.723045 4.816339 2.436794 4.643025 6.144894 21 C 4.797908 2.527950 3.431164 6.002968 5.393877 22 C 3.914110 4.506005 6.162179 4.777049 2.434731 23 C 5.056832 5.074229 2.788956 5.162051 6.512680 24 C 4.940031 5.572427 7.019640 5.312297 3.585315 25 C 5.598238 3.473840 4.010418 6.515942 6.180155 26 C 6.159279 6.717855 8.317076 6.569276 4.720264 27 C 5.225169 5.824394 7.024718 5.364580 4.127697 28 C 7.354381 7.857384 9.422421 7.643494 5.971431 29 C 6.588547 7.106098 8.298944 6.631605 5.513343 30 C 7.537472 8.025566 9.413556 7.669334 6.301404 31 C 8.921389 9.363526 10.722136 8.981336 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189654 2.642380 34 H 2.721650 1.089879 2.897613 4.203668 3.033278 35 H 2.160537 4.172177 3.510135 1.090486 2.737816 36 H 2.170087 4.239848 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722437 38 H 3.227512 2.449939 2.685972 3.766270 3.750236 39 H 3.735005 3.917208 2.133553 3.577350 4.908378 40 H 5.159448 5.044433 3.426071 5.646109 6.479835 41 H 5.604014 5.735712 3.423558 5.339397 6.999063 42 H 4.941996 2.860827 3.752119 6.229912 5.528640 43 H 4.948876 5.363719 7.158857 5.825772 3.494297 44 H 6.457712 4.456933 4.797643 7.243118 7.037776 45 H 6.334176 6.888007 8.583615 6.863374 4.839162 46 H 4.580778 5.215314 6.173521 4.622949 3.727903 47 H 8.291585 8.765435 10.410254 8.612284 6.866436 48 H 7.060284 7.543226 8.550213 6.972200 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767521 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402076 4.185369 6.869800 4.129199 4.805156 22 C 6.652096 7.247074 1.368373 8.007704 8.521403 23 C 2.362383 2.386055 8.617109 1.386681 1.385389 24 C 7.910838 7.745802 1.475049 9.258107 9.116969 25 C 4.534240 4.153596 7.384460 5.130797 4.785964 26 C 9.125750 9.106607 2.508056 10.487238 10.473682 27 C 8.099205 7.516201 2.484381 9.395357 8.888533 28 C 10.321728 10.101003 3.778912 11.674628 11.479443 29 C 9.422691 8.687730 3.763801 10.700490 10.047364 30 C 10.454062 9.913440 4.266664 11.770851 11.286146 31 C 11.808058 11.139145 5.704594 13.109398 12.500480 32 H 2.765945 3.846525 4.315013 3.985862 4.811417 33 H 4.123113 4.471006 3.659645 5.449165 5.722611 34 H 2.942034 4.210161 4.680624 4.229906 5.209976 35 H 4.551623 3.774517 4.071403 5.567808 4.933605 36 H 3.381422 2.958684 5.335340 4.156493 3.803193 37 H 4.574514 4.589583 4.290083 5.532189 5.540493 38 H 3.962717 2.851586 4.917868 5.012652 4.165619 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335481 4.693738 7.094887 3.997506 5.204983 43 H 7.567638 8.282150 2.213683 8.914735 9.544901 44 H 5.408490 4.672899 8.125107 5.877455 5.188532 45 H 9.249191 9.498269 2.735442 10.614034 10.840225 46 H 7.330509 6.551098 2.673395 8.581737 7.912433 47 H 11.257760 11.134414 4.655195 12.619601 12.511542 48 H 9.761878 8.771611 4.633867 10.983992 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837632 0.000000 23 C 4.756585 8.826065 0.000000 24 C 7.934317 2.536681 9.768361 0.000000 25 C 2.091511 7.702233 5.217833 8.162782 0.000000 26 C 9.018145 3.022592 11.072155 1.401365 9.328200 27 C 8.100003 3.766758 9.714104 1.400857 7.980371 28 C 10.094428 4.404391 12.174927 2.421961 10.202313 29 C 9.280775 4.948092 10.948935 2.422024 8.981761 30 C 10.212179 5.203037 12.118493 2.791754 10.044077 31 C 11.474504 6.616789 13.395519 4.229700 11.163006 32 H 4.769767 4.230505 4.838550 5.697218 5.924843 33 H 3.245750 3.817185 6.102059 4.692264 3.888670 34 H 2.642764 4.444626 5.188141 5.971784 4.134688 35 H 6.321316 4.869949 5.694307 4.863361 6.510841 36 H 5.984563 5.798472 4.302634 6.375295 6.461710 37 H 6.875156 4.677864 5.930693 5.330846 7.535784 38 H 3.770889 5.622242 5.057092 5.622966 3.251049 39 H 4.680604 7.217163 3.372270 7.354244 4.238202 40 H 4.581322 8.524379 2.163054 9.986766 5.829418 41 H 5.641964 9.388798 2.141532 9.781212 5.300241 42 H 1.081185 6.861763 4.882255 8.273495 3.152428 43 H 7.557381 1.079922 9.796671 2.941691 8.488262 44 H 3.135850 8.551612 5.751289 8.774872 1.080504 45 H 9.162759 2.726972 11.317243 2.161992 9.694728 46 H 7.454644 4.031069 8.803282 2.146684 7.218645 47 H 10.968886 5.068208 13.169578 3.406310 11.139083 48 H 9.609942 5.890339 11.100705 3.406705 9.085919 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805531 6.152494 8.075696 7.531511 8.391744 33 H 5.792464 4.971301 6.891857 6.215595 7.072685 34 H 7.002655 6.439350 8.235011 7.760609 8.567887 35 H 6.183750 4.662298 7.124169 5.845646 6.978159 36 H 7.651053 6.349295 8.708677 7.584822 8.678714 37 H 6.461508 5.534609 7.555123 6.775349 7.690729 38 H 6.961876 5.267034 7.824625 6.356957 7.560504 39 H 8.745045 6.945525 9.631510 8.025124 9.310907 40 H 11.157684 10.230730 12.393441 11.562697 12.577941 41 H 11.162465 9.422371 12.094527 10.502164 11.793656 42 H 9.287563 8.600545 10.443469 9.836012 10.691535 43 H 2.916128 4.304246 4.246808 5.302425 5.276923 44 H 9.947001 8.448470 10.720297 9.340902 10.442127 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398301 3.329252 0.000000 34 H 9.946571 2.562208 1.782545 0.000000 35 H 8.226742 3.061651 4.269413 4.699612 0.000000 36 H 9.963277 2.502438 4.747914 4.521916 1.777485 37 H 9.003331 2.488116 4.909123 4.831505 1.774753 38 H 8.740964 4.038715 2.567893 3.507069 3.450584 39 H 10.467896 4.300907 4.513771 4.670747 3.444592 40 H 13.942980 4.520701 6.127514 4.696289 6.453965 41 H 12.943874 5.785604 6.577216 6.217412 5.484793 42 H 12.000561 4.678429 3.636499 2.534681 6.707158 43 H 6.618993 5.166601 4.632098 5.206467 5.932546 44 H 11.472942 6.864983 4.778287 5.186482 7.124801 45 H 4.587356 6.825850 5.997001 7.006699 6.639195 46 H 4.600729 5.592512 4.467709 5.939467 3.821876 47 H 2.674336 8.951086 7.786578 9.075095 8.138904 48 H 2.673181 8.067924 6.701244 8.300492 6.074020 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801172 0.000000 39 H 3.095285 4.632515 2.390031 0.000000 40 H 4.975795 6.201096 5.988401 4.955787 0.000000 41 H 4.460374 6.230053 4.724908 2.501819 4.297649 42 H 6.205294 6.991500 4.582176 5.346291 4.212402 43 H 6.842733 5.655007 6.600566 8.272122 9.365270 44 H 7.148472 8.296885 3.768106 4.599089 6.604725 45 H 7.950828 6.661251 7.481975 9.248866 11.196664 46 H 5.533156 4.945237 4.345736 5.923624 9.468737 47 H 9.688979 8.460666 8.858897 10.691120 13.301296 48 H 7.840277 7.199057 6.449444 8.003742 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127944 0.000000 43 H 10.431173 7.512992 0.000000 44 H 5.503102 4.168857 9.340952 0.000000 45 H 11.600621 9.310421 2.267103 10.392833 0.000000 46 H 8.400485 8.022522 4.774041 7.655133 4.295394 47 H 13.147664 11.271142 4.702798 11.667561 2.461274 48 H 10.446548 10.255684 6.322300 9.330559 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734996553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3622 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3461 2661. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000002981 -0.000001860 2 9 0.000000474 -0.000002409 -0.000000058 3 9 -0.000000220 0.000001283 0.000000624 4 8 -0.000000377 0.000001331 0.000000667 5 7 0.000000047 -0.000001086 0.000002940 6 7 0.000000164 -0.000000187 -0.000001371 7 7 -0.000000410 0.000000131 0.000003812 8 7 -0.000000158 -0.000001256 0.000005221 9 7 -0.000000463 0.000002754 -0.000001098 10 6 0.000000171 0.000000017 0.000000308 11 6 0.000000190 -0.000000449 -0.000001534 12 6 0.000000248 -0.000001391 0.000001464 13 6 -0.000000044 0.000000393 0.000000402 14 6 -0.000000047 0.000001011 -0.000002775 15 6 0.000000354 -0.000001175 -0.000001827 16 6 0.000000139 -0.000000922 0.000000247 17 6 -0.000000576 0.000001972 0.000000471 18 6 0.000000379 -0.000000997 -0.000001741 19 6 -0.000000032 -0.000000605 0.000000061 20 6 -0.000000506 0.000002241 0.000000807 21 6 0.000000188 -0.000001937 0.000003980 22 6 0.000000772 -0.000002899 -0.000002075 23 6 -0.000000211 0.000000985 0.000000572 24 6 0.000000096 -0.000000319 -0.000001575 25 6 -0.000000156 0.000000118 0.000005448 26 6 0.000000281 -0.000001122 -0.000002054 27 6 -0.000000196 0.000001317 -0.000000999 28 6 0.000000174 -0.000000403 -0.000001780 29 6 -0.000000493 0.000002107 -0.000000905 30 6 -0.000000172 0.000001281 -0.000001308 31 6 -0.000000291 0.000002107 -0.000001235 32 1 0.000000408 -0.000001448 -0.000001949 33 1 0.000000168 -0.000001410 0.000001611 34 1 0.000000431 -0.000002630 0.000001032 35 1 -0.000000243 0.000002018 -0.000002411 36 1 -0.000000135 0.000001457 -0.000002694 37 1 0.000000132 0.000000673 -0.000004035 38 1 -0.000000417 0.000001562 0.000001899 39 1 -0.000000597 0.000002899 0.000000827 40 1 0.000000359 -0.000001598 0.000000073 41 1 -0.000000754 0.000003476 0.000001010 42 1 0.000000379 -0.000003154 0.000003464 43 1 0.000000915 -0.000003737 -0.000002041 44 1 -0.000000605 0.000001019 0.000006221 45 1 0.000000639 -0.000002401 -0.000002405 46 1 -0.000000318 0.000001975 -0.000000722 47 1 0.000000348 -0.000001003 -0.000002185 48 1 -0.000000636 0.000003398 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001708 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 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 16 17 18 39 DE= 1.50D-11 DEPred=-2.29D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00092 0.00269 0.00376 0.00469 0.00559 Eigenvalues --- 0.00805 0.00931 0.01261 0.01456 0.01480 Eigenvalues --- 0.01554 0.01829 0.01921 0.02092 0.02103 Eigenvalues --- 0.02147 0.02151 0.02159 0.02186 0.02189 Eigenvalues --- 0.02197 0.02203 0.02211 0.02227 0.02237 Eigenvalues --- 0.02245 0.02271 0.02274 0.02283 0.02308 Eigenvalues --- 0.02479 0.02504 0.02800 0.02807 0.04047 Eigenvalues --- 0.04878 0.05137 0.05291 0.05639 0.05691 Eigenvalues --- 0.05717 0.05816 0.06723 0.06976 0.07112 Eigenvalues --- 0.07756 0.08411 0.08707 0.09229 0.12443 Eigenvalues --- 0.14071 0.14986 0.15819 0.15956 0.15976 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16029 0.16061 0.16088 0.16257 0.17188 Eigenvalues --- 0.17376 0.19412 0.20377 0.21007 0.22085 Eigenvalues --- 0.22474 0.22753 0.23257 0.23814 0.24029 Eigenvalues --- 0.24256 0.24461 0.24898 0.24995 0.25133 Eigenvalues --- 0.25369 0.25837 0.25990 0.26963 0.27836 Eigenvalues --- 0.28326 0.29072 0.29710 0.30680 0.31589 Eigenvalues --- 0.32648 0.33744 0.33957 0.34113 0.34563 Eigenvalues --- 0.34570 0.34631 0.34843 0.34945 0.35130 Eigenvalues --- 0.35477 0.35500 0.35532 0.35599 0.35643 Eigenvalues --- 0.35676 0.35723 0.35904 0.36155 0.36373 Eigenvalues --- 0.37030 0.39949 0.40467 0.42063 0.42451 Eigenvalues --- 0.42896 0.43378 0.44283 0.45832 0.46015 Eigenvalues --- 0.46620 0.46767 0.47311 0.47573 0.47658 Eigenvalues --- 0.47996 0.49049 0.49430 0.50222 0.52505 Eigenvalues --- 0.52883 0.53275 0.54900 0.56622 0.60358 Eigenvalues --- 0.63840 0.65840 1.29797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.06823802D-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: 0.53960 0.46040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 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-0.00400 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D86 -3.12664 -0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95714 0.00000 0.00001 0.00000 0.00001 -2.95713 D90 0.18452 0.00000 0.00001 0.00000 0.00001 0.18454 D91 0.19262 0.00000 0.00001 0.00000 0.00001 0.19263 D92 -2.94891 0.00000 0.00001 0.00000 0.00001 -2.94889 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 0.00000 0.00000 -0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? 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=-8.601420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550716 2.613044 2 9 0 -3.555457 -0.924283 1.740452 3 9 0 -6.938802 -0.986699 -1.491130 4 8 0 -0.783505 0.306810 -1.221874 5 7 0 -2.203777 2.004646 0.784486 6 7 0 1.569203 -1.036962 0.238664 7 7 0 -1.994666 2.742601 -0.325309 8 7 0 -3.829716 3.466293 0.764819 9 7 0 8.696815 0.780419 -1.731139 10 6 0 -1.506663 -0.179501 -0.116719 11 6 0 -0.867568 -1.537874 0.290941 12 6 0 -1.387731 0.834056 1.046902 13 6 0 -2.976277 -0.397512 -0.489790 14 6 0 -0.783456 -2.491131 -0.903815 15 6 0 0.498718 -1.349551 0.899587 16 6 0 -3.934628 -0.764328 0.453198 17 6 0 -3.420329 -0.237588 -1.803043 18 6 0 2.669095 -0.932667 1.066648 19 6 0 -5.270064 -0.968419 0.152992 20 6 0 -4.752102 -0.433363 -2.158060 21 6 0 -3.306597 2.438582 1.412938 22 6 0 2.416188 -1.173751 2.389660 23 6 0 -5.651867 -0.795509 -1.168830 24 6 0 3.973881 -0.574165 0.479467 25 6 0 -2.993492 3.608021 -0.292581 26 6 0 5.158057 -0.666356 1.223141 27 6 0 4.034256 -0.132035 -0.848417 28 6 0 6.375310 -0.316819 0.660591 29 6 0 5.247066 0.218510 -1.422339 30 6 0 6.420954 0.127793 -0.666385 31 6 0 7.681613 0.489282 -1.256090 32 1 0 -1.519501 -1.969448 1.057598 33 1 0 -0.343398 1.144265 1.131728 34 1 0 -1.718776 0.407351 1.993563 35 1 0 -0.125090 -2.073243 -1.666104 36 1 0 -1.773500 -2.650969 -1.336814 37 1 0 -0.383541 -3.455388 -0.583225 38 1 0 -1.026490 1.241689 -1.341726 39 1 0 -2.695113 0.039260 -2.559144 40 1 0 -5.980300 -1.248883 0.920520 41 1 0 -5.093706 -0.310230 -3.178586 42 1 0 -3.674650 1.985523 2.323012 43 1 0 3.095479 -1.143410 3.228633 44 1 0 -3.115055 4.364803 -1.054154 45 1 0 5.135325 -1.024886 2.246415 46 1 0 3.117394 -0.064888 -1.421932 47 1 0 7.289518 -0.391358 1.238465 48 1 0 5.290735 0.562844 -2.449482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531296 4.239656 6.295503 0.000000 5 N 4.975462 3.364452 6.045415 2.987525 0.000000 6 N 2.561246 5.341367 8.682216 3.078007 4.876954 7 N 5.885797 4.488817 6.301691 2.864231 1.349055 8 N 7.044977 4.506022 5.880890 4.817539 2.186429 9 N 9.345262 12.848195 15.736989 9.505794 11.253888 10 C 3.802588 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569774 2.876075 6.369549 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138980 6.363689 2.815961 5.007963 15 C 1.744572 4.162240 7.820735 2.981312 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260921 9.942678 4.323665 5.696693 19 C 6.536528 2.337062 2.342682 4.862683 4.317409 20 C 7.373672 4.107476 2.352155 4.144160 4.593084 21 C 5.820151 3.387928 5.775732 4.225244 1.341441 22 C 1.715290 6.012008 10.129727 5.047105 5.832913 23 C 7.480432 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642224 11.096851 5.128684 6.701251 25 C 7.009100 4.999081 6.173609 4.079905 2.086752 26 C 4.698521 8.732666 12.401770 6.498254 7.843677 27 C 4.972873 8.058142 11.025042 4.852100 6.792999 28 C 6.073786 10.007759 13.503490 7.428406 8.888492 29 C 6.290302 9.423037 12.245515 6.034548 7.973420 30 C 6.755979 10.316419 13.431507 7.228059 8.945032 31 C 8.189680 11.715340 14.696609 8.467154 10.206920 32 H 2.789425 2.388258 6.068825 3.304396 4.041813 33 H 3.266478 3.868689 7.410786 2.536625 2.078904 34 H 3.217337 2.282698 6.429241 3.350206 2.061176 35 H 4.400416 4.969119 6.902019 2.509083 5.191870 36 H 4.818658 3.953022 5.428992 3.121178 5.134180 37 H 3.891862 4.676219 7.063298 3.836923 5.915731 38 H 5.159599 4.537282 6.320085 0.973348 2.547329 39 H 6.418896 4.489447 4.494679 2.348217 3.909478 40 H 6.953982 2.580217 2.608357 5.832385 4.986591 41 H 8.325984 5.190396 2.590270 4.773604 5.423678 42 H 5.677658 2.969942 5.834079 4.872681 2.128590 43 H 2.451437 6.818918 11.089974 6.079199 6.630703 44 H 7.964972 5.998184 6.591704 4.683115 3.127517 45 H 4.424200 8.706078 12.639432 6.988203 8.073272 46 H 4.904728 7.434122 10.098595 3.923671 6.120957 47 H 6.774717 10.869659 14.500008 8.468435 9.801509 48 H 7.116440 9.900616 12.364509 6.202335 8.288851 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614844 10.960578 13.052114 0.000000 10 C 3.212863 2.969905 4.411972 10.374910 0.000000 11 C 2.488273 4.469069 5.834429 10.046926 1.555573 12 C 3.591297 2.427730 3.601601 10.460327 1.547726 13 C 4.647680 3.294074 4.151071 11.797861 1.531821 14 C 2.992469 5.403115 6.896009 10.062954 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534452 16 C 5.514754 4.082656 4.243379 12.911659 2.561610 17 C 5.450046 3.619080 4.525510 12.160045 2.551310 18 C 1.380652 6.098837 7.853439 6.862629 4.405063 19 C 6.840147 4.972794 4.702724 14.201482 3.854650 20 C 6.787305 4.587938 4.959973 13.510325 3.842446 21 C 6.101783 2.198885 1.322839 12.518651 3.526184 22 C 2.315789 6.493420 7.948675 7.761832 4.760171 23 C 7.360923 5.157990 5.022169 14.445913 4.320777 24 C 2.460618 6.875475 8.792204 5.387743 5.526985 25 C 6.532708 1.321998 1.355526 12.113136 4.072703 26 C 3.739842 8.073421 9.902975 4.831535 6.815478 27 C 2.842028 6.699633 8.797304 4.832310 5.589224 28 C 4.878042 8.965966 10.884179 3.509086 7.921399 29 C 4.226324 7.747076 9.885328 3.508827 6.890276 30 C 5.071021 8.819082 10.875208 2.595990 7.952589 31 C 6.474973 9.978686 12.060571 1.158044 9.282772 32 H 3.328705 4.933722 5.913551 10.941295 2.140817 33 H 3.035351 2.721088 4.204860 9.489670 2.159667 34 H 3.997064 3.302526 3.914461 11.067842 2.200609 35 H 2.751845 5.337171 7.093665 9.272196 2.809910 36 H 4.032470 5.492053 6.787177 11.025308 2.769113 37 H 3.215197 6.409158 7.848759 10.085268 3.494348 38 H 3.798356 2.055043 4.152645 9.742026 1.936747 39 H 5.212521 3.576129 4.907199 11.446001 2.725016 40 H 7.583194 5.776618 5.184799 15.052145 4.715175 41 H 7.523303 5.202405 5.604484 13.909100 4.717944 42 H 6.401400 3.226317 2.155155 13.074462 3.916604 43 H 3.358685 7.324012 8.676293 7.724987 5.770633 44 H 7.265859 2.101910 2.150981 12.362297 4.910846 45 H 4.092485 8.464306 10.135964 5.635980 7.100358 46 H 2.469697 5.934453 8.094038 5.651556 4.806103 47 H 5.842809 9.922860 11.778929 3.488853 8.902483 48 H 4.861616 7.895601 10.096750 3.487799 7.224782 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840992 4.494031 17 C 3.548535 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424878 5.880401 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854394 5.829367 20 C 4.723045 4.816339 2.436794 4.643026 6.144893 21 C 4.797910 2.527950 3.431168 6.002971 5.393877 22 C 3.914110 4.506006 6.162179 4.777049 2.434731 23 C 5.056832 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572428 7.019641 5.312296 3.585314 25 C 5.598239 3.473840 4.010422 6.515944 6.180155 26 C 6.159278 6.717860 8.317079 6.569271 4.720263 27 C 5.225170 5.824390 7.024718 5.364584 4.127698 28 C 7.354380 7.857389 9.422423 7.643490 5.971431 29 C 6.588548 7.106095 8.298945 6.631608 5.513344 30 C 7.537472 8.025567 9.413558 7.669333 6.301404 31 C 8.921389 9.363528 10.722138 8.981334 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897612 4.203668 3.033277 35 H 2.160537 4.172176 3.510136 1.090486 2.737816 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722437 38 H 3.227511 2.449939 2.685972 3.766269 3.750236 39 H 3.735004 3.917208 2.133553 3.577349 4.908378 40 H 5.159449 5.044433 3.426071 5.646111 6.479834 41 H 5.604013 5.735712 3.423558 5.339397 6.999063 42 H 4.941998 2.860827 3.752124 6.229916 5.528640 43 H 4.948876 5.363720 7.158858 5.825772 3.494297 44 H 6.457714 4.456933 4.797646 7.243120 7.037776 45 H 6.334174 6.888015 8.583618 6.863366 4.839160 46 H 4.580780 5.215304 6.173520 4.622957 3.727905 47 H 8.291584 8.765443 10.410257 8.612278 6.866435 48 H 7.060285 7.543220 8.550214 6.972205 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767522 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185374 6.869799 4.129204 4.805161 22 C 6.652096 7.247075 1.368373 8.007704 8.521403 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910839 7.745804 1.475049 9.258107 9.116970 25 C 4.534243 4.153600 7.384460 5.130801 4.785969 26 C 9.125751 9.106610 2.508055 10.487239 10.473684 27 C 8.099205 7.516203 2.484381 9.395358 8.888535 28 C 10.321730 10.101006 3.778912 11.674630 11.479446 29 C 9.422692 8.687733 3.763801 10.700491 10.047367 30 C 10.454063 9.913443 4.266664 11.770853 11.286149 31 C 11.808060 11.139149 5.704594 13.109400 12.500484 32 H 2.765945 3.846524 4.315013 3.985862 4.811416 33 H 4.123113 4.471007 3.659645 5.449165 5.722611 34 H 2.942033 4.210160 4.680624 4.229905 5.209975 35 H 4.551624 3.774517 4.071403 5.567809 4.933605 36 H 3.381425 2.958686 5.335339 4.156495 3.803194 37 H 4.574517 4.589584 4.290080 5.532191 5.540494 38 H 3.962717 2.851586 4.917870 5.012652 4.165619 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335487 4.693744 7.094885 3.997513 5.204989 43 H 7.567638 8.282151 2.213683 8.914735 9.544901 44 H 5.408492 4.672904 8.125108 5.877459 5.188538 45 H 9.249193 9.498271 2.735442 10.614035 10.840226 46 H 7.330508 6.551099 2.673395 8.581737 7.912435 47 H 11.257762 11.134417 4.655195 12.619602 12.511545 48 H 9.761878 8.771614 4.633866 10.983993 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837632 0.000000 23 C 4.756591 8.826065 0.000000 24 C 7.934316 2.536681 9.768362 0.000000 25 C 2.091511 7.702233 5.217839 8.162783 0.000000 26 C 9.018151 3.022593 11.072157 1.401365 9.328208 27 C 8.099996 3.766757 9.714105 1.400857 7.980365 28 C 10.094434 4.404391 12.174929 2.421961 10.202321 29 C 9.280769 4.948091 10.948937 2.422024 8.981756 30 C 10.212179 5.203036 12.118496 2.791754 10.044079 31 C 11.474505 6.616788 13.395521 4.229700 11.163009 32 H 4.769770 4.230505 4.838549 5.697218 5.924845 33 H 3.245749 3.817186 6.102059 4.692264 3.888669 34 H 2.642764 4.444626 5.188140 5.971784 4.134688 35 H 6.321317 4.869949 5.694308 4.863361 6.510841 36 H 5.984568 5.798471 4.302636 6.375294 6.461714 37 H 6.875159 4.677862 5.930695 5.330843 7.535786 38 H 3.770891 5.622244 5.057092 5.622969 3.251050 39 H 4.680608 7.217164 3.372270 7.354246 4.238206 40 H 4.581328 8.524378 2.163054 9.986766 5.829422 41 H 5.641969 9.388798 2.141532 9.781214 5.300247 42 H 1.081185 6.861761 4.882262 8.273493 3.152428 43 H 7.557380 1.079922 9.796671 2.941691 8.488263 44 H 3.135850 8.551613 5.751294 8.774874 1.080504 45 H 9.162769 2.726974 11.317244 2.161991 9.694740 46 H 7.454631 4.031067 8.803284 2.146684 7.218631 47 H 10.968895 5.068209 13.169580 3.406310 11.139095 48 H 9.609933 5.890338 11.100708 3.406705 9.085909 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805530 6.152495 8.075694 7.531512 8.391744 33 H 5.792471 4.971295 6.891863 6.215591 7.072686 34 H 7.002659 6.439346 8.235015 7.760606 8.567887 35 H 6.183746 4.662303 7.124166 5.845649 6.978158 36 H 7.651048 6.349299 8.708673 7.584825 8.678714 37 H 6.461498 5.534612 7.555114 6.775350 7.690725 38 H 6.961882 5.267032 7.824632 6.356957 7.560508 39 H 8.745048 6.945527 9.631514 8.025127 9.310911 40 H 11.157684 10.230730 12.393442 11.562698 12.577941 41 H 11.162467 9.422374 12.094530 10.502168 11.793660 42 H 9.287567 8.600538 10.443473 9.836006 10.691533 43 H 2.916129 4.304244 4.246809 5.302423 5.276922 44 H 9.947010 8.448463 10.720306 9.340898 10.442130 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398303 3.329252 0.000000 34 H 9.946572 2.562209 1.782545 0.000000 35 H 8.226741 3.061651 4.269412 4.699611 0.000000 36 H 9.963276 2.502438 4.747914 4.521916 1.777485 37 H 9.003326 2.488116 4.909122 4.831506 1.774753 38 H 8.740968 4.038715 2.567894 3.507069 3.450582 39 H 10.467900 4.300906 4.513772 4.670746 3.444591 40 H 13.942982 4.520700 6.127514 4.696288 6.453966 41 H 12.943879 5.785602 6.577217 6.217411 5.484793 42 H 12.000560 4.678433 3.636497 2.534681 6.707160 43 H 6.618992 5.166601 4.632099 5.206468 5.932546 44 H 11.472946 6.864985 4.778287 5.186482 7.124802 45 H 4.587356 6.825847 5.997011 7.006706 6.639189 46 H 4.600729 5.592514 4.467697 5.939458 3.821886 47 H 2.674336 8.951084 7.786587 9.075102 8.138899 48 H 2.673181 8.067925 6.701237 8.300487 6.074026 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801171 0.000000 39 H 3.095285 4.632514 2.390031 0.000000 40 H 4.975798 6.201099 5.988401 4.955787 0.000000 41 H 4.460375 6.230054 4.724908 2.501819 4.297649 42 H 6.205300 6.991504 4.582177 5.346296 4.212409 43 H 6.842733 5.655004 6.600568 8.272123 9.365269 44 H 7.148476 8.296887 3.768108 4.599094 6.604729 45 H 7.950820 6.661237 7.481984 9.248868 11.196664 46 H 5.533164 4.945247 4.345728 5.923626 9.468736 47 H 9.688973 8.460654 8.858906 10.691124 13.301297 48 H 7.840283 7.199062 6.449441 8.003745 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431173 7.512990 0.000000 44 H 5.503109 4.168857 9.340953 0.000000 45 H 11.600622 9.310429 2.267106 10.392847 0.000000 46 H 8.400487 8.022510 4.774038 7.655119 4.295394 47 H 13.147667 11.271149 4.702799 11.667575 2.461274 48 H 10.446552 10.255674 6.322297 9.330548 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733060119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2419 917. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000790 -0.000003322 -0.000001951 2 9 0.000000480 -0.000002419 -0.000000135 3 9 -0.000000300 0.000001280 0.000000606 4 8 -0.000000364 0.000001418 0.000000675 5 7 -0.000000012 -0.000001136 0.000003041 6 7 0.000000185 -0.000000311 -0.000001534 7 7 -0.000000160 0.000000286 0.000004025 8 7 -0.000000037 -0.000001193 0.000005324 9 7 -0.000000522 0.000002739 -0.000001074 10 6 0.000000001 -0.000000014 0.000000295 11 6 0.000000152 -0.000000396 -0.000001554 12 6 0.000000192 -0.000001369 0.000001447 13 6 -0.000000129 0.000000357 0.000000352 14 6 -0.000000035 0.000001019 -0.000002762 15 6 0.000000301 -0.000000937 -0.000001684 16 6 0.000000211 -0.000000868 0.000000145 17 6 -0.000000433 0.000001938 0.000000667 18 6 0.000000343 -0.000001174 -0.000001689 19 6 0.000000084 -0.000000612 0.000000192 20 6 -0.000000493 0.000002262 0.000000748 21 6 0.000000176 -0.000002046 0.000003872 22 6 0.000000674 -0.000002628 -0.000001943 23 6 -0.000000228 0.000000971 0.000000559 24 6 0.000000155 -0.000000324 -0.000001588 25 6 -0.000000449 -0.000000006 0.000005226 26 6 0.000000306 -0.000001112 -0.000002010 27 6 -0.000000220 0.000001293 -0.000001008 28 6 0.000000154 -0.000000381 -0.000001719 29 6 -0.000000492 0.000002093 -0.000000972 30 6 -0.000000234 0.000001260 -0.000001278 31 6 -0.000000135 0.000002151 -0.000001301 32 1 0.000000422 -0.000001452 -0.000001941 33 1 0.000000182 -0.000001417 0.000001595 34 1 0.000000453 -0.000002596 0.000001013 35 1 -0.000000253 0.000002007 -0.000002395 36 1 -0.000000131 0.000001476 -0.000002687 37 1 0.000000123 0.000000664 -0.000004026 38 1 -0.000000402 0.000001552 0.000001883 39 1 -0.000000630 0.000002903 0.000000823 40 1 0.000000329 -0.000001603 0.000000063 41 1 -0.000000770 0.000003484 0.000000985 42 1 0.000000396 -0.000003144 0.000003429 43 1 0.000000874 -0.000003707 -0.000002060 44 1 -0.000000586 0.000001033 0.000006216 45 1 0.000000635 -0.000002359 -0.000002413 46 1 -0.000000330 0.000001939 -0.000000746 47 1 0.000000356 -0.000000967 -0.000002175 48 1 -0.000000628 0.000003367 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001706 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 0.000000036 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 16 17 18 40 DE= 1.41D-11 DEPred=-8.60D-12 R=-1.64D+00 Trust test=-1.64D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00063 0.00279 0.00375 0.00461 0.00578 Eigenvalues --- 0.00811 0.00939 0.01305 0.01442 0.01488 Eigenvalues --- 0.01561 0.01830 0.01918 0.02092 0.02103 Eigenvalues --- 0.02147 0.02152 0.02160 0.02186 0.02191 Eigenvalues --- 0.02199 0.02205 0.02211 0.02225 0.02238 Eigenvalues --- 0.02260 0.02268 0.02277 0.02285 0.02308 Eigenvalues --- 0.02496 0.02511 0.02795 0.02823 0.04043 Eigenvalues --- 0.04881 0.05160 0.05294 0.05639 0.05693 Eigenvalues --- 0.05717 0.05815 0.06735 0.07062 0.07214 Eigenvalues --- 0.07782 0.08474 0.08759 0.09235 0.12499 Eigenvalues --- 0.14349 0.15091 0.15812 0.15957 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16028 0.16057 0.16089 0.16278 0.17199 Eigenvalues --- 0.17487 0.19532 0.20348 0.21188 0.22091 Eigenvalues --- 0.22489 0.22751 0.23254 0.23814 0.24077 Eigenvalues --- 0.24261 0.24439 0.24904 0.24996 0.25135 Eigenvalues --- 0.25397 0.25829 0.25999 0.26992 0.27847 Eigenvalues --- 0.28456 0.29040 0.29664 0.30783 0.31628 Eigenvalues --- 0.32713 0.33741 0.33996 0.34117 0.34566 Eigenvalues --- 0.34571 0.34634 0.34851 0.34948 0.35175 Eigenvalues --- 0.35478 0.35500 0.35558 0.35608 0.35643 Eigenvalues --- 0.35673 0.35736 0.35905 0.36154 0.36385 Eigenvalues --- 0.37089 0.40059 0.40725 0.42050 0.42521 Eigenvalues --- 0.42965 0.43452 0.44276 0.46007 0.46040 Eigenvalues --- 0.46675 0.46812 0.47340 0.47595 0.47669 Eigenvalues --- 0.48011 0.49427 0.49434 0.50356 0.52483 Eigenvalues --- 0.52879 0.53314 0.54930 0.56601 0.60388 Eigenvalues --- 0.63856 0.65903 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.25038925D-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: 0.56388 0.43612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 0.00000 1.89556 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.577789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550712 2.613045 2 9 0 -3.555458 -0.924289 1.740451 3 9 0 -6.938800 -0.986700 -1.491135 4 8 0 -0.783504 0.306814 -1.221870 5 7 0 -2.203781 2.004646 0.784490 6 7 0 1.569204 -1.036962 0.238664 7 7 0 -1.994667 2.742603 -0.325303 8 7 0 -3.829722 3.466289 0.764820 9 7 0 8.696817 0.780411 -1.731143 10 6 0 -1.506663 -0.179499 -0.116717 11 6 0 -0.867567 -1.537872 0.290942 12 6 0 -1.387734 0.834056 1.046906 13 6 0 -2.976276 -0.397511 -0.489790 14 6 0 -0.783455 -2.491128 -0.903816 15 6 0 0.498719 -1.349549 0.899588 16 6 0 -3.934628 -0.764331 0.453196 17 6 0 -3.420328 -0.237584 -1.803043 18 6 0 2.669096 -0.932665 1.066648 19 6 0 -5.270064 -0.968423 0.152988 20 6 0 -4.752100 -0.433359 -2.158061 21 6 0 -3.306604 2.438578 1.412939 22 6 0 2.416188 -1.173746 2.389661 23 6 0 -5.651865 -0.795509 -1.168833 24 6 0 3.973882 -0.574165 0.479466 25 6 0 -2.993495 3.608021 -0.292576 26 6 0 5.158058 -0.666350 1.223142 27 6 0 4.034258 -0.132043 -0.848420 28 6 0 6.375311 -0.316815 0.660591 29 6 0 5.247068 0.218499 -1.422344 30 6 0 6.420956 0.127788 -0.666388 31 6 0 7.681615 0.489276 -1.256094 32 1 0 -1.519500 -1.969448 1.057598 33 1 0 -0.343402 1.144266 1.131734 34 1 0 -1.718780 0.407349 1.993566 35 1 0 -0.125090 -2.073238 -1.666104 36 1 0 -1.773499 -2.650966 -1.336814 37 1 0 -0.383538 -3.455385 -0.583226 38 1 0 -1.026489 1.241694 -1.341720 39 1 0 -2.695111 0.039267 -2.559142 40 1 0 -5.980300 -1.248889 0.920515 41 1 0 -5.093703 -0.310224 -3.178587 42 1 0 -3.674660 1.985516 2.323011 43 1 0 3.095479 -1.143403 3.228633 44 1 0 -3.115057 4.364804 -1.054148 45 1 0 5.135324 -1.024873 2.246419 46 1 0 3.117397 -0.064901 -1.421937 47 1 0 7.289518 -0.391349 1.238467 48 1 0 5.290737 0.562827 -2.449489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531294 4.239656 6.295503 0.000000 5 N 4.975460 3.364454 6.045414 2.987524 0.000000 6 N 2.561246 5.341369 8.682216 3.078007 4.876958 7 N 5.885794 4.488820 6.301692 2.864231 1.349055 8 N 7.044976 4.506024 5.880885 4.817537 2.186429 9 N 9.345262 12.848199 15.736988 9.505795 11.253897 10 C 3.802587 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569772 2.876075 6.369548 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826818 14 C 3.953251 4.138977 6.363688 2.815962 5.007963 15 C 1.744572 4.162241 7.820736 2.981311 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942678 4.323664 5.696696 19 C 6.536529 2.337062 2.342681 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593083 21 C 5.820151 3.387929 5.775727 4.225242 1.341441 22 C 1.715290 6.012010 10.129727 5.047102 5.832912 23 C 7.480433 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642227 11.096851 5.128683 6.701255 25 C 7.009098 4.999083 6.173608 4.079904 2.086752 26 C 4.698521 8.732668 12.401770 6.498252 7.843679 27 C 4.972873 8.058145 11.025041 4.852102 6.793009 28 C 6.073786 10.007761 13.503489 7.428405 8.888495 29 C 6.290302 9.423041 12.245514 6.034549 7.973430 30 C 6.755979 10.316422 13.431507 7.228060 8.945039 31 C 8.189680 11.715343 14.696608 8.467155 10.206928 32 H 2.789426 2.388257 6.068826 3.304396 4.041813 33 H 3.266474 3.868690 7.410786 2.536625 2.078904 34 H 3.217337 2.282699 6.429240 3.350206 2.061176 35 H 4.400417 4.969117 6.902016 2.509084 5.191869 36 H 4.818659 3.953018 5.428990 3.121180 5.134180 37 H 3.891864 4.676216 7.063297 3.836923 5.915731 38 H 5.159595 4.537283 6.320086 0.973348 2.547328 39 H 6.418896 4.489447 4.494679 2.348217 3.909475 40 H 6.953984 2.580217 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423676 42 H 5.677659 2.969941 5.834071 4.872679 2.128590 43 H 2.451437 6.818920 11.089974 6.079196 6.630702 44 H 7.964969 5.998186 6.591704 4.683114 3.127517 45 H 4.424200 8.706080 12.639433 6.988200 8.073270 46 H 4.904728 7.434126 10.098594 3.923675 6.120970 47 H 6.774717 10.869661 14.500007 8.468434 9.801511 48 H 7.116440 9.900620 12.364508 6.202338 8.288864 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050143 2.253778 0.000000 9 N 7.614844 10.960584 13.052125 0.000000 10 C 3.212864 2.969905 4.411971 10.374912 0.000000 11 C 2.488273 4.469069 5.834428 10.046925 1.555573 12 C 3.591302 2.427730 3.601601 10.460335 1.547726 13 C 4.647680 3.294075 4.151068 11.797862 1.531821 14 C 2.992468 5.403116 6.896007 10.062951 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534452 16 C 5.514755 4.082658 4.243378 12.911660 2.561610 17 C 5.450046 3.619080 4.525505 12.160044 2.551310 18 C 1.380651 6.098837 7.853442 6.862629 4.405063 19 C 6.840148 4.972796 4.702722 14.201483 3.854650 20 C 6.787305 4.587938 4.959967 13.510324 3.842446 21 C 6.101787 2.198885 1.322839 12.518662 3.526183 22 C 2.315789 6.493417 7.948675 7.761833 4.760170 23 C 7.360923 5.157992 5.022165 14.445912 4.320777 24 C 2.460618 6.875477 8.792209 5.387744 5.526986 25 C 6.532711 1.321998 1.355526 12.113144 4.072703 26 C 3.739842 8.073420 9.902977 4.831535 6.815478 27 C 2.842028 6.699641 8.797314 4.832310 5.589226 28 C 4.878042 8.965966 10.884183 3.509087 7.921400 29 C 4.226324 7.747085 9.885340 3.508827 6.890279 30 C 5.071021 8.819087 10.875217 2.595990 7.952591 31 C 6.474973 9.978692 12.060580 1.158044 9.282774 32 H 3.328705 4.933723 5.913551 10.941294 2.140817 33 H 3.035357 2.721087 4.204860 9.489679 2.159667 34 H 3.997069 3.302526 3.914461 11.067850 2.200609 35 H 2.751844 5.337171 7.093663 9.272194 2.809910 36 H 4.032469 5.492055 6.787174 11.025305 2.769113 37 H 3.215194 6.409159 7.848757 10.085262 3.494348 38 H 3.798356 2.055043 4.152644 9.742028 1.936747 39 H 5.212521 3.576128 4.907193 11.445999 2.725016 40 H 7.583195 5.776621 5.184799 15.052146 4.715175 41 H 7.523303 5.202405 5.604477 13.909098 4.717944 42 H 6.401405 3.226317 2.155155 13.074474 3.916602 43 H 3.358685 7.324008 8.676293 7.724987 5.770632 44 H 7.265861 2.101910 2.150981 12.362304 4.910845 45 H 4.092486 8.464302 10.135962 5.635981 7.100357 46 H 2.469696 5.934465 8.094051 5.651556 4.806107 47 H 5.842809 9.922858 11.778931 3.488853 8.902483 48 H 4.861615 7.895613 10.096765 3.487799 7.224786 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424881 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829368 20 C 4.723045 4.816338 2.436794 4.643026 6.144894 21 C 4.797909 2.527950 3.431165 6.002969 5.393878 22 C 3.914110 4.506006 6.162179 4.777049 2.434731 23 C 5.056832 5.074229 2.788956 5.162052 6.512681 24 C 4.940031 5.572432 7.019641 5.312294 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159278 6.717862 8.317078 6.569272 4.720263 27 C 5.225170 5.824398 7.024720 5.364580 4.127698 28 C 7.354380 7.857392 9.422424 7.643490 5.971431 29 C 6.588547 7.106103 8.298947 6.631603 5.513344 30 C 7.537471 8.025573 9.413559 7.669330 6.301404 31 C 8.921389 9.363535 10.722139 8.981332 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203668 3.033280 35 H 2.160537 4.172176 3.510134 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766270 3.750235 39 H 3.735006 3.917207 2.133553 3.577351 4.908378 40 H 5.159448 5.044433 3.426071 5.646108 6.479835 41 H 5.604014 5.735711 3.423558 5.339398 6.999064 42 H 4.941997 2.860827 3.752120 6.229913 5.528642 43 H 4.948876 5.363719 7.158857 5.825773 3.494297 44 H 6.457714 4.456933 4.797646 7.243119 7.037776 45 H 6.334175 6.888014 8.583617 6.863369 4.839161 46 H 4.580779 5.215315 6.173522 4.622951 3.727904 47 H 8.291584 8.765444 10.410257 8.612279 6.866436 48 H 7.060285 7.543230 8.550215 6.972199 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185369 6.869803 4.129201 4.805156 22 C 6.652097 7.247074 1.368373 8.007705 8.521403 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534244 4.153597 7.384461 5.130802 4.785966 26 C 9.125752 9.106609 2.508055 10.487240 10.473683 27 C 8.099207 7.516202 2.484381 9.395359 8.888534 28 C 10.321731 10.101005 3.778912 11.674631 11.479445 29 C 9.422694 8.687732 3.763801 10.700492 10.047366 30 C 10.454065 9.913442 4.266664 11.770854 11.286148 31 C 11.808062 11.139148 5.704594 13.109401 12.500483 32 H 2.765946 3.846526 4.315013 3.985863 4.811417 33 H 4.123113 4.471006 3.659648 5.449165 5.722611 34 H 2.942033 4.210159 4.680628 4.229904 5.209974 35 H 4.551621 3.774516 4.071403 5.567807 4.933604 36 H 3.381422 2.958687 5.335339 4.156492 3.803195 37 H 4.574515 4.589585 4.290079 5.532190 5.540494 38 H 3.962718 2.851586 4.917869 5.012653 4.165620 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335483 4.693738 7.094890 3.997507 5.204982 43 H 7.567639 8.282150 2.213683 8.914736 9.544901 44 H 5.408494 4.672902 8.125109 5.877460 5.188536 45 H 9.249193 9.498271 2.735442 10.614035 10.840226 46 H 7.330511 6.551099 2.673395 8.581739 7.912434 47 H 11.257763 11.134416 4.655195 12.619603 12.511544 48 H 9.761880 8.771614 4.633866 10.983995 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756586 8.826065 0.000000 24 C 7.934322 2.536681 9.768362 0.000000 25 C 2.091511 7.702231 5.217837 8.162786 0.000000 26 C 9.018154 3.022592 11.072157 1.401365 9.328208 27 C 8.100006 3.766758 9.714105 1.400857 7.980374 28 C 10.094439 4.404391 12.174929 2.421961 10.202323 29 C 9.280780 4.948091 10.948937 2.422024 8.981766 30 C 10.212187 5.203036 12.118495 2.791754 10.044085 31 C 11.474515 6.616789 13.395521 4.229700 11.163016 32 H 4.769769 4.230505 4.838551 5.697218 5.924845 33 H 3.245749 3.817184 6.102059 4.692270 3.888669 34 H 2.642764 4.444628 5.188140 5.971790 4.134688 35 H 6.321315 4.869950 5.694305 4.863360 6.510840 36 H 5.984565 5.798472 4.302634 6.375293 6.461714 37 H 6.875158 4.677863 5.930695 5.330840 7.535785 38 H 3.770889 5.622240 5.057092 5.622969 3.251049 39 H 4.680603 7.217163 3.372270 7.354245 4.238202 40 H 4.581326 8.524380 2.163054 9.986767 5.829423 41 H 5.641963 9.388798 2.141532 9.781213 5.300243 42 H 1.081185 6.861764 4.882255 8.273501 3.152428 43 H 7.557381 1.079922 9.796671 2.941691 8.488260 44 H 3.135850 8.551610 5.751293 8.774876 1.080504 45 H 9.162769 2.726973 11.317244 2.161991 9.694736 46 H 7.454644 4.031068 8.803284 2.146684 7.218643 47 H 10.968899 5.068208 13.169580 3.406310 11.139094 48 H 9.609947 5.890339 11.100707 3.406705 9.085923 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152495 8.075694 7.531511 8.391744 33 H 5.792473 4.971306 6.891867 6.215602 7.072694 34 H 7.002663 6.439354 8.235019 7.760615 8.567894 35 H 6.183747 4.662298 7.124166 5.845645 6.978156 36 H 7.651049 6.349295 8.708673 7.584821 8.678712 37 H 6.461498 5.534605 7.555113 6.775343 7.690720 38 H 6.961880 5.267036 7.824631 6.356961 7.560509 39 H 8.745046 6.945526 9.631512 8.025126 9.310909 40 H 11.157685 10.230731 12.393443 11.562699 12.577943 41 H 11.162466 9.422373 12.094528 10.502166 11.793658 42 H 9.287572 8.600549 10.443480 9.836018 10.691544 43 H 2.916129 4.304244 4.246809 5.302424 5.276923 44 H 9.947009 8.448472 10.720306 9.340907 10.442136 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398311 3.329251 0.000000 34 H 9.946580 2.562209 1.782545 0.000000 35 H 8.226739 3.061651 4.269414 4.699612 0.000000 36 H 9.963274 2.502437 4.747915 4.521916 1.777485 37 H 9.003321 2.488117 4.909123 4.831506 1.774753 38 H 8.740970 4.038715 2.567894 3.507069 3.450583 39 H 10.467898 4.300908 4.513771 4.670745 3.444591 40 H 13.942983 4.520701 6.127514 4.696287 6.453963 41 H 12.943876 5.785605 6.577216 6.217410 5.484792 42 H 12.000571 4.678431 3.636499 2.534681 6.707158 43 H 6.618993 5.166602 4.632096 5.206469 5.932547 44 H 11.472952 6.864985 4.778286 5.186482 7.124801 45 H 4.587357 6.825848 5.997010 7.006707 6.639192 46 H 4.600729 5.592513 4.467711 5.939469 3.821879 47 H 2.674336 8.951084 7.786589 9.075105 8.138900 48 H 2.673181 8.067924 6.701250 8.300497 6.074020 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095289 4.632516 2.390030 0.000000 40 H 4.975794 6.201097 5.988402 4.955787 0.000000 41 H 4.460377 6.230055 4.724908 2.501819 4.297649 42 H 6.205296 6.991502 4.582175 5.346290 4.212404 43 H 6.842734 5.655006 6.600564 8.272121 9.365271 44 H 7.148476 8.296886 3.768107 4.599090 6.604731 45 H 7.950822 6.661240 7.481979 9.248867 11.196665 46 H 5.533158 4.945236 4.345735 5.923625 9.468738 47 H 9.688974 8.460654 8.858904 10.691122 13.301299 48 H 7.840277 7.199053 6.449447 8.003744 11.902753 41 42 43 44 45 41 H 0.000000 42 H 6.127943 0.000000 43 H 10.431173 7.512993 0.000000 44 H 5.503105 4.168857 9.340949 0.000000 45 H 11.600621 9.310431 2.267105 10.392841 0.000000 46 H 8.400486 8.022523 4.774039 7.655131 4.295394 47 H 13.147666 11.271154 4.702798 11.667573 2.461274 48 H 10.446550 10.255688 6.322298 9.330562 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732426827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000787 -0.000003167 -0.000001938 2 9 0.000000475 -0.000002398 -0.000000171 3 9 -0.000000340 0.000001273 0.000000604 4 8 -0.000000346 0.000001415 0.000000682 5 7 -0.000000039 -0.000001152 0.000003077 6 7 0.000000147 -0.000000195 -0.000001562 7 7 -0.000000286 0.000000090 0.000003978 8 7 -0.000000079 -0.000001199 0.000005311 9 7 -0.000000539 0.000002748 -0.000001058 10 6 -0.000000042 -0.000000010 0.000000318 11 6 0.000000141 -0.000000425 -0.000001576 12 6 0.000000174 -0.000001365 0.000001444 13 6 -0.000000197 0.000000334 0.000000351 14 6 -0.000000050 0.000001022 -0.000002776 15 6 0.000000305 -0.000001055 -0.000001685 16 6 0.000000263 -0.000000840 0.000000089 17 6 -0.000000372 0.000001918 0.000000752 18 6 0.000000317 -0.000001134 -0.000001652 19 6 0.000000119 -0.000000594 0.000000239 20 6 -0.000000466 0.000002260 0.000000713 21 6 0.000000325 -0.000002037 0.000003902 22 6 0.000000701 -0.000002768 -0.000001922 23 6 -0.000000240 0.000000969 0.000000569 24 6 0.000000198 -0.000000311 -0.000001583 25 6 -0.000000399 0.000000153 0.000005258 26 6 0.000000301 -0.000001169 -0.000002016 27 6 -0.000000231 0.000001333 -0.000000993 28 6 0.000000163 -0.000000441 -0.000001689 29 6 -0.000000523 0.000002158 -0.000000991 30 6 -0.000000266 0.000001257 -0.000001269 31 6 -0.000000075 0.000002162 -0.000001333 32 1 0.000000430 -0.000001451 -0.000001940 33 1 0.000000192 -0.000001418 0.000001604 34 1 0.000000465 -0.000002582 0.000000996 35 1 -0.000000257 0.000002000 -0.000002393 36 1 -0.000000114 0.000001478 -0.000002683 37 1 0.000000124 0.000000662 -0.000004025 38 1 -0.000000399 0.000001545 0.000001869 39 1 -0.000000643 0.000002884 0.000000820 40 1 0.000000317 -0.000001595 0.000000065 41 1 -0.000000777 0.000003473 0.000000968 42 1 0.000000416 -0.000003115 0.000003426 43 1 0.000000867 -0.000003737 -0.000002079 44 1 -0.000000596 0.000001036 0.000006198 45 1 0.000000644 -0.000002404 -0.000002445 46 1 -0.000000338 0.000001981 -0.000000738 47 1 0.000000370 -0.000001008 -0.000002193 48 1 -0.000000626 0.000003416 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001708 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 0.000000060 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 16 17 18 41 DE= 1.86D-11 DEPred=-4.58D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00110 0.00263 0.00367 0.00473 0.00575 Eigenvalues --- 0.00848 0.00931 0.01257 0.01449 0.01482 Eigenvalues --- 0.01554 0.01831 0.01919 0.02090 0.02103 Eigenvalues --- 0.02147 0.02152 0.02163 0.02186 0.02189 Eigenvalues --- 0.02200 0.02205 0.02211 0.02224 0.02237 Eigenvalues --- 0.02261 0.02272 0.02282 0.02295 0.02314 Eigenvalues --- 0.02476 0.02503 0.02797 0.02809 0.04048 Eigenvalues --- 0.04877 0.05137 0.05287 0.05637 0.05684 Eigenvalues --- 0.05717 0.05828 0.06706 0.06897 0.07049 Eigenvalues --- 0.07752 0.08429 0.08693 0.09228 0.12413 Eigenvalues --- 0.14122 0.14979 0.15749 0.15949 0.15981 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16028 0.16050 0.16089 0.16255 0.17183 Eigenvalues --- 0.17403 0.19510 0.20420 0.20951 0.22093 Eigenvalues --- 0.22477 0.22751 0.23221 0.23797 0.24044 Eigenvalues --- 0.24250 0.24396 0.24902 0.24993 0.25120 Eigenvalues --- 0.25392 0.25838 0.25981 0.26949 0.27826 Eigenvalues --- 0.28311 0.29047 0.29643 0.30728 0.31579 Eigenvalues --- 0.32654 0.33694 0.33943 0.34092 0.34557 Eigenvalues --- 0.34569 0.34625 0.34833 0.34947 0.35121 Eigenvalues --- 0.35479 0.35499 0.35543 0.35591 0.35642 Eigenvalues --- 0.35663 0.35726 0.35901 0.36151 0.36376 Eigenvalues --- 0.37021 0.39997 0.40554 0.42075 0.42440 Eigenvalues --- 0.42884 0.43385 0.44223 0.45852 0.45996 Eigenvalues --- 0.46663 0.46792 0.47298 0.47570 0.47665 Eigenvalues --- 0.48004 0.49112 0.49437 0.50186 0.52459 Eigenvalues --- 0.52876 0.53250 0.54927 0.56599 0.60309 Eigenvalues --- 0.63743 0.65875 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.13318346D-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: 0.29169 0.70831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.936349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550716 2.613044 2 9 0 -3.555457 -0.924286 1.740452 3 9 0 -6.938801 -0.986699 -1.491132 4 8 0 -0.783504 0.306812 -1.221871 5 7 0 -2.203779 2.004646 0.784488 6 7 0 1.569204 -1.036963 0.238664 7 7 0 -1.994666 2.742602 -0.325305 8 7 0 -3.829720 3.466290 0.764818 9 7 0 8.696816 0.780416 -1.731141 10 6 0 -1.506663 -0.179500 -0.116718 11 6 0 -0.867568 -1.537873 0.290942 12 6 0 -1.387733 0.834057 1.046904 13 6 0 -2.976276 -0.397511 -0.489789 14 6 0 -0.783456 -2.491129 -0.903816 15 6 0 0.498719 -1.349550 0.899587 16 6 0 -3.934628 -0.764329 0.453197 17 6 0 -3.420328 -0.237586 -1.803042 18 6 0 2.669096 -0.932667 1.066648 19 6 0 -5.270064 -0.968421 0.152990 20 6 0 -4.752101 -0.433361 -2.158060 21 6 0 -3.306602 2.438579 1.412938 22 6 0 2.416188 -1.173748 2.389661 23 6 0 -5.651866 -0.795509 -1.168831 24 6 0 3.973882 -0.574166 0.479466 25 6 0 -2.993495 3.608020 -0.292580 26 6 0 5.158058 -0.666354 1.223141 27 6 0 4.034258 -0.132040 -0.848418 28 6 0 6.375311 -0.316818 0.660591 29 6 0 5.247067 0.218505 -1.422341 30 6 0 6.420955 0.127790 -0.666386 31 6 0 7.681615 0.489279 -1.256092 32 1 0 -1.519500 -1.969448 1.057598 33 1 0 -0.343400 1.144266 1.131732 34 1 0 -1.718779 0.407351 1.993565 35 1 0 -0.125090 -2.073239 -1.666104 36 1 0 -1.773500 -2.650967 -1.336814 37 1 0 -0.383539 -3.455386 -0.583226 38 1 0 -1.026489 1.241692 -1.341722 39 1 0 -2.695112 0.039264 -2.559143 40 1 0 -5.980300 -1.248886 0.920518 41 1 0 -5.093704 -0.310227 -3.178586 42 1 0 -3.674657 1.985518 2.323010 43 1 0 3.095479 -1.143405 3.228633 44 1 0 -3.115057 4.364803 -1.054152 45 1 0 5.135325 -1.024880 2.246417 46 1 0 3.117396 -0.064895 -1.421934 47 1 0 7.289519 -0.391354 1.238466 48 1 0 5.290736 0.562835 -2.449486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531296 4.239656 6.295503 0.000000 5 N 4.975464 3.364453 6.045414 2.987524 0.000000 6 N 2.561247 5.341369 8.682216 3.078008 4.876958 7 N 5.885797 4.488819 6.301691 2.864230 1.349055 8 N 7.044980 4.506023 5.880885 4.817537 2.186429 9 N 9.345262 12.848197 15.736989 9.505795 11.253893 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569775 2.876075 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138978 6.363689 2.815961 5.007962 15 C 1.744572 4.162241 7.820736 2.981312 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942679 4.323665 5.696696 19 C 6.536529 2.337062 2.342682 4.862683 4.317409 20 C 7.373673 4.107476 2.352155 4.144160 4.593083 21 C 5.820154 3.387928 5.775727 4.225242 1.341441 22 C 1.715290 6.012009 10.129727 5.047104 5.832913 23 C 7.480433 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642226 11.096851 5.128684 6.701255 25 C 7.009101 4.999082 6.173606 4.079904 2.086752 26 C 4.698521 8.732668 12.401770 6.498254 7.843680 27 C 4.972873 8.058144 11.025042 4.852102 6.793005 28 C 6.073786 10.007761 13.503490 7.428406 8.888495 29 C 6.290302 9.423039 12.245515 6.034549 7.973425 30 C 6.755979 10.316421 13.431507 7.228060 8.945036 31 C 8.189680 11.715342 14.696609 8.467155 10.206926 32 H 2.789426 2.388258 6.068826 3.304396 4.041813 33 H 3.266479 3.868690 7.410786 2.536625 2.078904 34 H 3.217340 2.282698 6.429240 3.350206 2.061176 35 H 4.400416 4.969118 6.902017 2.509083 5.191869 36 H 4.818658 3.953020 5.428991 3.121179 5.134179 37 H 3.891862 4.676218 7.063298 3.836923 5.915731 38 H 5.159598 4.537283 6.320086 0.973348 2.547328 39 H 6.418897 4.489447 4.494679 2.348217 3.909476 40 H 6.953983 2.580216 2.608357 5.832385 4.986591 41 H 8.325985 5.190396 2.590270 4.773604 5.423676 42 H 5.677662 2.969940 5.834072 4.872679 2.128590 43 H 2.451437 6.818919 11.089974 6.079197 6.630703 44 H 7.964973 5.998185 6.591703 4.683113 3.127517 45 H 4.424200 8.706079 12.639433 6.988202 8.073272 46 H 4.904728 7.434125 10.098595 3.923673 6.120964 47 H 6.774717 10.869660 14.500008 8.468435 9.801511 48 H 7.116440 9.900619 12.364509 6.202337 8.288858 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050143 2.253778 0.000000 9 N 7.614844 10.960581 13.052120 0.000000 10 C 3.212864 2.969905 4.411971 10.374912 0.000000 11 C 2.488273 4.469069 5.834428 10.046926 1.555573 12 C 3.591301 2.427730 3.601601 10.460332 1.547726 13 C 4.647681 3.294075 4.151069 11.797862 1.531821 14 C 2.992468 5.403115 6.896007 10.062953 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082657 4.243378 12.911660 2.561610 17 C 5.450046 3.619080 4.525506 12.160045 2.551310 18 C 1.380652 6.098838 7.853442 6.862629 4.405063 19 C 6.840148 4.972795 4.702722 14.201483 3.854650 20 C 6.787306 4.587938 4.959968 13.510325 3.842446 21 C 6.101787 2.198885 1.322839 12.518658 3.526183 22 C 2.315789 6.493418 7.948676 7.761833 4.760171 23 C 7.360923 5.157991 5.022165 14.445913 4.320777 24 C 2.460618 6.875476 8.792208 5.387744 5.526986 25 C 6.532711 1.321998 1.355526 12.113141 4.072702 26 C 3.739842 8.073421 9.902978 4.831536 6.815479 27 C 2.842028 6.699637 8.797310 4.832311 5.589226 28 C 4.878042 8.965967 10.884182 3.509087 7.921400 29 C 4.226324 7.747081 9.885335 3.508827 6.890278 30 C 5.071021 8.819085 10.875214 2.595990 7.952591 31 C 6.474973 9.978690 12.060577 1.158044 9.282774 32 H 3.328705 4.933723 5.913551 10.941295 2.140817 33 H 3.035356 2.721087 4.204860 9.489676 2.159667 34 H 3.997068 3.302525 3.914461 11.067847 2.200609 35 H 2.751844 5.337170 7.093663 9.272196 2.809910 36 H 4.032469 5.492054 6.787174 11.025307 2.769113 37 H 3.215195 6.409158 7.848757 10.085265 3.494348 38 H 3.798357 2.055043 4.152644 9.742027 1.936747 39 H 5.212521 3.576128 4.907195 11.446000 2.725016 40 H 7.583195 5.776620 5.184798 15.052146 4.715175 41 H 7.523303 5.202405 5.604478 13.909100 4.717944 42 H 6.401404 3.226317 2.155155 13.074470 3.916602 43 H 3.358685 7.324009 8.676293 7.724987 5.770632 44 H 7.265861 2.101910 2.150981 12.362301 4.910845 45 H 4.092485 8.464305 10.135965 5.635981 7.100358 46 H 2.469696 5.934460 8.094046 5.651556 4.806105 47 H 5.842809 9.922860 11.778932 3.488853 8.902484 48 H 4.861615 7.895607 10.096758 3.487799 7.224784 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424881 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829367 20 C 4.723045 4.816338 2.436794 4.643026 6.144894 21 C 4.797909 2.527950 3.431165 6.002969 5.393878 22 C 3.914111 4.506006 6.162179 4.777049 2.434731 23 C 5.056832 5.074229 2.788956 5.162052 6.512681 24 C 4.940031 5.572431 7.019641 5.312295 3.585314 25 C 5.598239 3.473840 4.010420 6.515942 6.180155 26 C 6.159278 6.717862 8.317079 6.569272 4.720263 27 C 5.225170 5.824395 7.024719 5.364581 4.127698 28 C 7.354380 7.857391 9.422424 7.643490 5.971431 29 C 6.588548 7.106100 8.298946 6.631605 5.513344 30 C 7.537472 8.025571 9.413559 7.669332 6.301404 31 C 8.921389 9.363532 10.722139 8.981333 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172176 3.510134 1.090486 2.737816 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735005 3.917207 2.133553 3.577349 4.908378 40 H 5.159449 5.044432 3.426071 5.646109 6.479835 41 H 5.604014 5.735711 3.423558 5.339397 6.999064 42 H 4.941997 2.860827 3.752120 6.229914 5.528642 43 H 4.948876 5.363719 7.158857 5.825773 3.494297 44 H 6.457713 4.456933 4.797645 7.243118 7.037776 45 H 6.334174 6.888016 8.583618 6.863367 4.839161 46 H 4.580780 5.215310 6.173522 4.622954 3.727904 47 H 8.291584 8.765445 10.410257 8.612278 6.866436 48 H 7.060285 7.543226 8.550215 6.972202 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185370 6.869803 4.129201 4.805157 22 C 6.652096 7.247074 1.368373 8.007704 8.521403 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534242 4.153597 7.384462 5.130801 4.785966 26 C 9.125752 9.106610 2.508055 10.487240 10.473684 27 C 8.099206 7.516203 2.484381 9.395358 8.888535 28 C 10.321731 10.101006 3.778912 11.674631 11.479445 29 C 9.422693 8.687733 3.763801 10.700491 10.047366 30 C 10.454064 9.913443 4.266664 11.770854 11.286149 31 C 11.808061 11.139149 5.704594 13.109401 12.500484 32 H 2.765946 3.846525 4.315013 3.985863 4.811416 33 H 4.123113 4.471007 3.659648 5.449165 5.722611 34 H 2.942032 4.210159 4.680628 4.229904 5.209974 35 H 4.551622 3.774516 4.071403 5.567808 4.933604 36 H 3.381423 2.958686 5.335339 4.156494 3.803194 37 H 4.574516 4.589584 4.290079 5.532191 5.540494 38 H 3.962718 2.851587 4.917869 5.012653 4.165620 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335483 4.693739 7.094890 3.997508 5.204983 43 H 7.567638 8.282150 2.213683 8.914736 9.544901 44 H 5.408493 4.672901 8.125110 5.877459 5.188535 45 H 9.249193 9.498271 2.735442 10.614035 10.840226 46 H 7.330510 6.551099 2.673395 8.581738 7.912435 47 H 11.257763 11.134417 4.655195 12.619603 12.511545 48 H 9.761879 8.771614 4.633866 10.983994 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756587 8.826065 0.000000 24 C 7.934321 2.536681 9.768362 0.000000 25 C 2.091511 7.702233 5.217836 8.162786 0.000000 26 C 9.018154 3.022592 11.072157 1.401365 9.328210 27 C 8.100002 3.766757 9.714105 1.400857 7.980370 28 C 10.094438 4.404391 12.174929 2.421961 10.202323 29 C 9.280776 4.948091 10.948937 2.422024 8.981761 30 C 10.212184 5.203036 12.118496 2.791754 10.044083 31 C 11.474511 6.616789 13.395522 4.229700 11.163013 32 H 4.769770 4.230505 4.838550 5.697218 5.924845 33 H 3.245749 3.817186 6.102059 4.692269 3.888669 34 H 2.642764 4.444628 5.188139 5.971789 4.134688 35 H 6.321315 4.869950 5.694306 4.863360 6.510839 36 H 5.984565 5.798472 4.302635 6.375294 6.461713 37 H 6.875158 4.677863 5.930695 5.330840 7.535785 38 H 3.770889 5.622241 5.057093 5.622969 3.251049 39 H 4.680604 7.217163 3.372270 7.354245 4.238202 40 H 4.581325 8.524379 2.163054 9.986767 5.829421 41 H 5.641964 9.388798 2.141532 9.781213 5.300243 42 H 1.081185 6.861764 4.882256 8.273499 3.152428 43 H 7.557381 1.079922 9.796671 2.941690 8.488262 44 H 3.135850 8.551612 5.751292 8.774876 1.080504 45 H 9.162771 2.726973 11.317244 2.161991 9.694740 46 H 7.454638 4.031067 8.803284 2.146684 7.218638 47 H 10.968899 5.068209 13.169580 3.406310 11.139096 48 H 9.609941 5.890338 11.100708 3.406705 9.085916 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437946 32 H 6.805530 6.152495 8.075694 7.531512 8.391744 33 H 5.792473 4.971302 6.891866 6.215598 7.072691 34 H 7.002662 6.439351 8.235018 7.760612 8.567892 35 H 6.183747 4.662300 7.124166 5.845647 6.978158 36 H 7.651049 6.349297 8.708673 7.584823 8.678713 37 H 6.461498 5.534608 7.555113 6.775346 7.690722 38 H 6.961881 5.267034 7.824631 6.356959 7.560508 39 H 8.745047 6.945527 9.631514 8.025127 9.310910 40 H 11.157685 10.230731 12.393443 11.562699 12.577942 41 H 11.162466 9.422374 12.094529 10.502167 11.793659 42 H 9.287572 8.600545 10.443478 9.836013 10.691540 43 H 2.916129 4.304244 4.246809 5.302423 5.276922 44 H 9.947011 8.448468 10.720307 9.340903 10.442134 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398308 3.329252 0.000000 34 H 9.946577 2.562210 1.782545 0.000000 35 H 8.226741 3.061651 4.269413 4.699612 0.000000 36 H 9.963275 2.502437 4.747915 4.521916 1.777485 37 H 9.003324 2.488116 4.909123 4.831506 1.774753 38 H 8.740969 4.038715 2.567893 3.507069 3.450582 39 H 10.467899 4.300907 4.513771 4.670745 3.444590 40 H 13.942983 4.520701 6.127514 4.696287 6.453964 41 H 12.943878 5.785603 6.577217 6.217410 5.484792 42 H 12.000568 4.678432 3.636498 2.534681 6.707158 43 H 6.618993 5.166602 4.632098 5.206469 5.932547 44 H 11.472950 6.864985 4.778286 5.186482 7.124799 45 H 4.587357 6.825847 5.997012 7.006708 6.639191 46 H 4.600729 5.592513 4.467705 5.939465 3.821882 47 H 2.674336 8.951084 7.786589 9.075105 8.138900 48 H 2.673181 8.067925 6.701244 8.300493 6.074023 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963691 4.801171 0.000000 39 H 3.095287 4.632515 2.390031 0.000000 40 H 4.975796 6.201098 5.988402 4.955787 0.000000 41 H 4.460376 6.230054 4.724909 2.501819 4.297649 42 H 6.205297 6.991502 4.582175 5.346291 4.212404 43 H 6.842733 5.655006 6.600565 8.272122 9.365270 44 H 7.148475 8.296885 3.768107 4.599091 6.604729 45 H 7.950821 6.661238 7.481981 9.248868 11.196665 46 H 5.533161 4.945240 4.345732 5.923626 9.468737 47 H 9.688974 8.460654 8.858905 10.691123 13.301298 48 H 7.840280 7.199057 6.449444 8.003745 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127944 0.000000 43 H 10.431173 7.512993 0.000000 44 H 5.503105 4.168857 9.340950 0.000000 45 H 11.600622 9.310432 2.267106 10.392845 0.000000 46 H 8.400487 8.022517 4.774038 7.655125 4.295394 47 H 13.147667 11.271154 4.702799 11.667575 2.461274 48 H 10.446551 10.255682 6.322298 9.330555 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732215476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2356 2249. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000002949 -0.000001940 2 9 0.000000487 -0.000002424 -0.000000138 3 9 -0.000000287 0.000001272 0.000000610 4 8 -0.000000313 0.000001389 0.000000672 5 7 0.000000059 -0.000001151 0.000003099 6 7 0.000000118 -0.000000126 -0.000001530 7 7 -0.000000335 0.000000158 0.000003899 8 7 -0.000000148 -0.000001325 0.000005176 9 7 -0.000000473 0.000002737 -0.000001099 10 6 0.000000022 -0.000000001 0.000000281 11 6 0.000000187 -0.000000458 -0.000001565 12 6 0.000000198 -0.000001413 0.000001465 13 6 -0.000000116 0.000000357 0.000000350 14 6 -0.000000045 0.000001009 -0.000002774 15 6 0.000000340 -0.000001220 -0.000001698 16 6 0.000000168 -0.000000876 0.000000163 17 6 -0.000000446 0.000001946 0.000000648 18 6 0.000000295 -0.000001060 -0.000001691 19 6 0.000000101 -0.000000615 0.000000206 20 6 -0.000000503 0.000002259 0.000000757 21 6 0.000000209 -0.000001978 0.000003931 22 6 0.000000716 -0.000002902 -0.000001935 23 6 -0.000000226 0.000000979 0.000000536 24 6 0.000000163 -0.000000288 -0.000001574 25 6 -0.000000290 0.000000249 0.000005384 26 6 0.000000369 -0.000001119 -0.000001990 27 6 -0.000000191 0.000001330 -0.000001064 28 6 0.000000190 -0.000000331 -0.000001910 29 6 -0.000000307 0.000002101 -0.000000887 30 6 -0.000000133 0.000001286 -0.000001345 31 6 -0.000000476 0.000002069 -0.000001135 32 1 0.000000410 -0.000001430 -0.000001926 33 1 0.000000199 -0.000001432 0.000001595 34 1 0.000000458 -0.000002603 0.000001032 35 1 -0.000000256 0.000002006 -0.000002398 36 1 -0.000000124 0.000001471 -0.000002693 37 1 0.000000119 0.000000668 -0.000004024 38 1 -0.000000427 0.000001545 0.000001886 39 1 -0.000000631 0.000002910 0.000000824 40 1 0.000000326 -0.000001605 0.000000058 41 1 -0.000000765 0.000003482 0.000000988 42 1 0.000000411 -0.000003140 0.000003440 43 1 0.000000889 -0.000003748 -0.000002059 44 1 -0.000000590 0.000001028 0.000006209 45 1 0.000000628 -0.000002387 -0.000002409 46 1 -0.000000353 0.000001956 -0.000000742 47 1 0.000000325 -0.000000992 -0.000002179 48 1 -0.000000651 0.000003368 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001706 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 0.000000027 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 16 17 18 42 DE= -5.96D-11 DEPred=-3.94D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 9.11D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00095 0.00272 0.00348 0.00460 0.00567 Eigenvalues --- 0.00827 0.00939 0.01323 0.01447 0.01485 Eigenvalues --- 0.01559 0.01830 0.01934 0.02091 0.02104 Eigenvalues --- 0.02148 0.02152 0.02164 0.02187 0.02191 Eigenvalues --- 0.02197 0.02204 0.02211 0.02224 0.02237 Eigenvalues --- 0.02247 0.02272 0.02279 0.02284 0.02308 Eigenvalues --- 0.02480 0.02504 0.02795 0.02818 0.04046 Eigenvalues --- 0.04878 0.05153 0.05290 0.05637 0.05686 Eigenvalues --- 0.05716 0.05815 0.06720 0.06992 0.07199 Eigenvalues --- 0.07780 0.08476 0.08720 0.09221 0.12494 Eigenvalues --- 0.14193 0.15010 0.15718 0.15955 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16030 0.16050 0.16090 0.16268 0.17189 Eigenvalues --- 0.17502 0.19653 0.20343 0.20842 0.22095 Eigenvalues --- 0.22465 0.22748 0.23232 0.23802 0.24070 Eigenvalues --- 0.24255 0.24427 0.24901 0.24996 0.25127 Eigenvalues --- 0.25408 0.25863 0.26006 0.26999 0.27841 Eigenvalues --- 0.28367 0.29078 0.29657 0.30741 0.31623 Eigenvalues --- 0.32644 0.33690 0.33977 0.34100 0.34560 Eigenvalues --- 0.34569 0.34632 0.34866 0.34951 0.35174 Eigenvalues --- 0.35478 0.35499 0.35550 0.35614 0.35643 Eigenvalues --- 0.35665 0.35743 0.35905 0.36156 0.36388 Eigenvalues --- 0.37106 0.39975 0.40745 0.42053 0.42472 Eigenvalues --- 0.42926 0.43383 0.44280 0.45971 0.46043 Eigenvalues --- 0.46664 0.46784 0.47363 0.47586 0.47655 Eigenvalues --- 0.48030 0.49384 0.49440 0.50347 0.52435 Eigenvalues --- 0.52871 0.53295 0.54947 0.56584 0.60344 Eigenvalues --- 0.63789 0.65917 1.29813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.91365444D-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=F Rises=F RFO-DIIS coefs: 0.97965 0.02035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 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1.92505 A55 2.13964 0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 -0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 -0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 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0.00000 -0.82120 D7 1.30089 -0.00000 -0.00000 0.00000 0.00000 1.30089 D8 3.02895 0.00000 0.00000 -0.00000 -0.00000 3.02895 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 -0.00000 -0.00000 -1.01990 D11 1.05744 -0.00000 -0.00000 -0.00000 -0.00000 1.05743 D12 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D13 1.96644 -0.00000 -0.00000 -0.00001 -0.00001 1.96643 D14 -2.23941 -0.00000 -0.00000 -0.00001 -0.00001 -2.23942 D15 -0.17005 -0.00000 -0.00000 -0.00001 -0.00001 -0.17005 D16 -0.01984 0.00000 -0.00000 0.00000 0.00000 -0.01984 D17 3.12892 -0.00000 -0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00000 0.00000 -3.01906 D19 0.12971 -0.00000 0.00000 0.00000 0.00000 0.12971 D20 -0.00440 0.00000 0.00000 0.00001 0.00001 -0.00439 D21 3.14029 0.00000 -0.00000 0.00000 0.00000 3.14029 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 -0.00000 -0.00000 -0.00000 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3.13596 D78 -0.00400 0.00000 -0.00000 -0.00000 -0.00000 -0.00400 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95713 0.00000 -0.00000 0.00001 0.00001 -2.95712 D90 0.18453 0.00000 -0.00000 0.00000 0.00000 0.18454 D91 0.19263 -0.00000 -0.00000 0.00000 0.00000 0.19263 D92 -2.94890 -0.00000 -0.00000 0.00000 0.00000 -2.94889 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 -0.00000 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0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.827638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550696 2.613049 2 9 0 -3.555460 -0.924294 1.740449 3 9 0 -6.938797 -0.986708 -1.491142 4 8 0 -0.783503 0.306819 -1.221865 5 7 0 -2.203787 2.004648 0.784493 6 7 0 1.569205 -1.036956 0.238666 7 7 0 -1.994671 2.742607 -0.325297 8 7 0 -3.829735 3.466284 0.764817 9 7 0 8.696821 0.780391 -1.731151 10 6 0 -1.506664 -0.179496 -0.116714 11 6 0 -0.867566 -1.537868 0.290945 12 6 0 -1.387739 0.834059 1.046910 13 6 0 -2.976276 -0.397511 -0.489789 14 6 0 -0.783452 -2.491124 -0.903812 15 6 0 0.498720 -1.349542 0.899590 16 6 0 -3.934628 -0.764334 0.453194 17 6 0 -3.420326 -0.237581 -1.803043 18 6 0 2.669098 -0.932659 1.066649 19 6 0 -5.270063 -0.968430 0.152984 20 6 0 -4.752097 -0.433359 -2.158064 21 6 0 -3.306616 2.438574 1.412937 22 6 0 2.416190 -1.173736 2.389663 23 6 0 -5.651863 -0.795514 -1.168838 24 6 0 3.973884 -0.574163 0.479466 25 6 0 -2.993502 3.608022 -0.292574 26 6 0 5.158061 -0.666357 1.223138 27 6 0 4.034260 -0.132037 -0.848419 28 6 0 6.375315 -0.316827 0.660586 29 6 0 5.247070 0.218501 -1.422344 30 6 0 6.420959 0.127780 -0.666392 31 6 0 7.681619 0.489261 -1.256100 32 1 0 -1.519497 -1.969444 1.057602 33 1 0 -0.343407 1.144271 1.131740 34 1 0 -1.718786 0.407351 1.993569 35 1 0 -0.125089 -2.073233 -1.666102 36 1 0 -1.773496 -2.650965 -1.336810 37 1 0 -0.383532 -3.455379 -0.583223 38 1 0 -1.026490 1.241699 -1.341715 39 1 0 -2.695109 0.039273 -2.559141 40 1 0 -5.980299 -1.248900 0.920509 41 1 0 -5.093699 -0.310223 -3.178590 42 1 0 -3.674674 1.985509 2.323006 43 1 0 3.095481 -1.143392 3.228635 44 1 0 -3.115063 4.364806 -1.054145 45 1 0 5.135328 -1.024884 2.246414 46 1 0 3.117397 -0.064888 -1.421933 47 1 0 7.289523 -0.391368 1.238459 48 1 0 5.290739 0.562830 -2.449489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531289 4.239656 6.295503 0.000000 5 N 4.975455 3.364457 6.045415 2.987524 0.000000 6 N 2.561247 5.341370 8.682215 3.078006 4.876962 7 N 5.885787 4.488823 6.301696 2.864232 1.349055 8 N 7.044972 4.506025 5.880881 4.817535 2.186430 9 N 9.345262 12.848204 15.736988 9.505798 11.253912 10 C 3.802584 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351335 2.387160 3.818179 12 C 3.569767 2.876076 6.369548 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953253 4.138973 6.363686 2.815963 5.007963 15 C 1.744572 4.162241 7.820736 2.981309 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260926 9.942679 4.323663 5.696700 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820147 3.387930 5.775723 4.225240 1.341441 22 C 1.715290 6.012013 10.129729 5.047100 5.832914 23 C 7.480434 3.588236 1.340386 4.991881 4.852384 24 C 3.981070 7.642230 11.096851 5.128684 6.701263 25 C 7.009092 4.999087 6.173610 4.079904 2.086752 26 C 4.698521 8.732673 12.401770 6.498254 7.843691 27 C 4.972873 8.058148 11.025041 4.852103 6.793015 28 C 6.073787 10.007767 13.503490 7.428407 8.888509 29 C 6.290302 9.423045 12.245514 6.034551 7.973439 30 C 6.755979 10.316427 13.431507 7.228062 8.945051 31 C 8.189680 11.715348 14.696608 8.467158 10.206943 32 H 2.789427 2.388255 6.068828 3.304396 4.041812 33 H 3.266467 3.868691 7.410786 2.536625 2.078904 34 H 3.217334 2.282699 6.429239 3.350206 2.061176 35 H 4.400419 4.969114 6.902012 2.509084 5.191869 36 H 4.818661 3.953013 5.428988 3.121184 5.134180 37 H 3.891868 4.676213 7.063296 3.836924 5.915731 38 H 5.159589 4.537284 6.320087 0.973348 2.547328 39 H 6.418895 4.489447 4.494679 2.348217 3.909473 40 H 6.953985 2.580217 2.608357 5.832385 4.986594 41 H 8.325985 5.190396 2.590270 4.773604 5.423674 42 H 5.677658 2.969939 5.834063 4.872677 2.128590 43 H 2.451437 6.818923 11.089977 6.079193 6.630704 44 H 7.964963 5.998190 6.591708 4.683114 3.127517 45 H 4.424201 8.706085 12.639433 6.988202 8.073282 46 H 4.904728 7.434128 10.098593 3.923674 6.120972 47 H 6.774717 10.869667 14.500008 8.468437 9.801526 48 H 7.116440 9.900624 12.364508 6.202340 8.288872 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960599 13.052145 0.000000 10 C 3.212865 2.969907 4.411969 10.374917 0.000000 11 C 2.488272 4.469070 5.834427 10.046925 1.555573 12 C 3.591306 2.427730 3.601601 10.460347 1.547726 13 C 4.647681 3.294077 4.151065 11.797866 1.531821 14 C 2.992466 5.403117 6.896004 10.062946 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534452 16 C 5.514756 4.082662 4.243377 12.911664 2.561610 17 C 5.450045 3.619081 4.525499 12.160045 2.551310 18 C 1.380651 6.098839 7.853447 6.862629 4.405064 19 C 6.840148 4.972800 4.702720 14.201486 3.854650 20 C 6.787305 4.587940 4.959960 13.510324 3.842446 21 C 6.101791 2.198885 1.322839 12.518681 3.526181 22 C 2.315789 6.493416 7.948679 7.761833 4.760170 23 C 7.360923 5.157995 5.022160 14.445913 4.320777 24 C 2.460618 6.875482 8.792218 5.387744 5.526988 25 C 6.532713 1.321998 1.355526 12.113161 4.072703 26 C 3.739841 8.073429 9.902992 4.831535 6.815482 27 C 2.842028 6.699645 8.797321 4.832310 5.589229 28 C 4.878042 8.965978 10.884201 3.509087 7.921404 29 C 4.226324 7.747092 9.885351 3.508827 6.890282 30 C 5.071021 8.819098 10.875233 2.595990 7.952595 31 C 6.474973 9.978705 12.060599 1.158044 9.282779 32 H 3.328704 4.933723 5.913549 10.941293 2.140817 33 H 3.035362 2.721086 4.204861 9.489694 2.159667 34 H 3.997074 3.302526 3.914461 11.067863 2.200609 35 H 2.751843 5.337172 7.093660 9.272189 2.809909 36 H 4.032468 5.492058 6.787171 11.025300 2.769114 37 H 3.215191 6.409160 7.848755 10.085252 3.494348 38 H 3.798356 2.055044 4.152642 9.742035 1.936747 39 H 5.212521 3.576127 4.907186 11.446000 2.725016 40 H 7.583195 5.776625 5.184798 15.052149 4.715175 41 H 7.523302 5.202406 5.604468 13.909097 4.717944 42 H 6.401409 3.226317 2.155155 13.074494 3.916599 43 H 3.358685 7.324007 8.676297 7.724987 5.770632 44 H 7.265863 2.101910 2.150981 12.362321 4.910846 45 H 4.092485 8.464312 10.135979 5.635981 7.100360 46 H 2.469697 5.934465 8.094053 5.651556 4.806108 47 H 5.842808 9.922872 11.778952 3.488853 8.902488 48 H 4.861616 7.895620 10.096774 3.487799 7.224789 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494031 17 C 3.548537 3.660881 1.395490 3.583319 4.888722 18 C 3.670965 4.424885 5.880402 4.269851 2.216357 19 C 4.441314 4.372701 2.449605 4.854389 5.829368 20 C 4.723046 4.816338 2.436794 4.643026 6.144894 21 C 4.797908 2.527950 3.431161 6.002967 5.393879 22 C 3.914111 4.506008 6.162180 4.777049 2.434731 23 C 5.056832 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572440 7.019643 5.312292 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159277 6.717872 8.317081 6.569267 4.720262 27 C 5.225170 5.824404 7.024721 5.364579 4.127698 28 C 7.354379 7.857403 9.422426 7.643484 5.971430 29 C 6.588548 7.106111 8.298949 6.631601 5.513344 30 C 7.537471 8.025584 9.413562 7.669326 6.301404 31 C 8.921388 9.363546 10.722142 8.981327 7.721544 32 H 1.095004 2.806618 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189655 2.642380 34 H 2.721650 1.089879 2.897611 4.203668 3.033282 35 H 2.160537 4.172177 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766271 3.750233 39 H 3.735007 3.917206 2.133553 3.577354 4.908378 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604015 5.735710 3.423558 5.339399 6.999064 42 H 4.941994 2.860827 3.752114 6.229909 5.528643 43 H 4.948876 5.363721 7.158858 5.825772 3.494297 44 H 6.457714 4.456933 4.797647 7.243120 7.037775 45 H 6.334173 6.888024 8.583620 6.863362 4.839160 46 H 4.580781 5.215318 6.173523 4.622953 3.727905 47 H 8.291583 8.765457 10.410260 8.612272 6.866435 48 H 7.060286 7.543238 8.550217 6.972198 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402077 4.185363 6.869809 4.129199 4.805150 22 C 6.652099 7.247074 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617111 1.386681 1.385389 24 C 7.910842 7.745804 1.475049 9.258110 9.116970 25 C 4.534246 4.153596 7.384464 5.130805 4.785966 26 C 9.125755 9.106610 2.508055 10.487242 10.473683 27 C 8.099208 7.516202 2.484381 9.395360 8.888534 28 C 10.321734 10.101006 3.778912 11.674633 11.479445 29 C 9.422696 8.687733 3.763801 10.700493 10.047365 30 C 10.454068 9.913443 4.266664 11.770856 11.286148 31 C 11.808065 11.139149 5.704594 13.109403 12.500483 32 H 2.765946 3.846528 4.315013 3.985863 4.811420 33 H 4.123114 4.471006 3.659653 5.449165 5.722610 34 H 2.942033 4.210158 4.680634 4.229904 5.209973 35 H 4.551618 3.774514 4.071402 5.567802 4.933601 36 H 3.381418 2.958690 5.335338 4.156488 3.803196 37 H 4.574513 4.589586 4.290075 5.532188 5.540496 38 H 3.962719 2.851586 4.917868 5.012655 4.165620 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335477 4.693730 7.094898 3.997501 5.204973 43 H 7.567641 8.282150 2.213683 8.914739 9.544902 44 H 5.408497 4.672901 8.125111 5.877465 5.188536 45 H 9.249196 9.498271 2.735442 10.614038 10.840226 46 H 7.330511 6.551098 2.673395 8.581739 7.912433 47 H 11.257767 11.134417 4.655195 12.619606 12.511544 48 H 9.761882 8.771614 4.633866 10.983996 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756582 8.826067 0.000000 24 C 7.934332 2.536681 9.768362 0.000000 25 C 2.091511 7.702232 5.217839 8.162793 0.000000 26 C 9.018169 3.022593 11.072158 1.401365 9.328220 27 C 8.100014 3.766757 9.714105 1.400857 7.980379 28 C 10.094456 4.404392 12.174930 2.421961 10.202337 29 C 9.280791 4.948091 10.948937 2.422024 8.981774 30 C 10.212203 5.203036 12.118496 2.791754 10.044098 31 C 11.474532 6.616789 13.395522 4.229700 11.163032 32 H 4.769767 4.230505 4.838552 5.697218 5.924845 33 H 3.245751 3.817185 6.102059 4.692279 3.888669 34 H 2.642764 4.444633 5.188139 5.971798 4.134688 35 H 6.321313 4.869950 5.694301 4.863358 6.510839 36 H 5.984561 5.798471 4.302632 6.375291 6.461715 37 H 6.875155 4.677861 5.930695 5.330834 7.535785 38 H 3.770887 5.622238 5.057093 5.622971 3.251049 39 H 4.680597 7.217162 3.372270 7.354244 4.238199 40 H 4.581325 8.524382 2.163054 9.986769 5.829427 41 H 5.641956 9.388798 2.141532 9.781212 5.300241 42 H 1.081185 6.861771 4.882247 8.273512 3.152428 43 H 7.557386 1.079922 9.796673 2.941691 8.488261 44 H 3.135850 8.551609 5.751297 8.774882 1.080504 45 H 9.162785 2.726974 11.317245 2.161991 9.694749 46 H 7.454647 4.031067 8.803283 2.146684 7.218643 47 H 10.968919 5.068209 13.169581 3.406310 11.139111 48 H 9.609956 5.890338 11.100707 3.406705 9.085930 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152495 8.075693 7.531512 8.391743 33 H 5.792485 4.971314 6.891880 6.215612 7.072707 34 H 7.002674 6.439362 8.235032 7.760624 8.567906 35 H 6.183743 4.662298 7.124162 5.845643 6.978153 36 H 7.651044 6.349295 8.708668 7.584820 8.678708 37 H 6.461489 5.534601 7.555102 6.775337 7.690711 38 H 6.961884 5.267037 7.824636 6.356964 7.560514 39 H 8.745046 6.945525 9.631513 8.025126 9.310909 40 H 11.157688 10.230732 12.393446 11.562701 12.577945 41 H 11.162465 9.422371 12.094527 10.502164 11.793657 42 H 9.287589 8.600558 10.443499 9.836030 10.691560 43 H 2.916130 4.304244 4.246809 5.302423 5.276923 44 H 9.947020 8.448476 10.720320 9.340915 10.442148 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398326 3.329250 0.000000 34 H 9.946592 2.562207 1.782545 0.000000 35 H 8.226735 3.061651 4.269416 4.699612 0.000000 36 H 9.963269 2.502437 4.747916 4.521915 1.777485 37 H 9.003311 2.488117 4.909123 4.831506 1.774753 38 H 8.740976 4.038715 2.567893 3.507069 3.450583 39 H 10.467899 4.300911 4.513770 4.670744 3.444591 40 H 13.942986 4.520700 6.127515 4.696288 6.453958 41 H 12.943875 5.785607 6.577216 6.217409 5.484789 42 H 12.000590 4.678428 3.636500 2.534681 6.707154 43 H 6.618993 5.166602 4.632097 5.206473 5.932547 44 H 11.472967 6.864985 4.778286 5.186482 7.124800 45 H 4.587357 6.825846 5.997022 7.006719 6.639187 46 H 4.600729 5.592514 4.467715 5.939473 3.821882 47 H 2.674336 8.951082 7.786604 9.075119 8.138895 48 H 2.673181 8.067925 6.701260 8.300505 6.074020 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963695 4.801172 0.000000 39 H 3.095295 4.632520 2.390030 0.000000 40 H 4.975789 6.201094 5.988403 4.955787 0.000000 41 H 4.460379 6.230058 4.724908 2.501819 4.297649 42 H 6.205290 6.991498 4.582173 5.346282 4.212399 43 H 6.842733 5.655004 6.600561 8.272121 9.365275 44 H 7.148479 8.296887 3.768107 4.599088 6.604736 45 H 7.950816 6.661229 7.481983 9.248867 11.196668 46 H 5.533161 4.945237 4.345734 5.923624 9.468738 47 H 9.688968 8.460642 8.858910 10.691123 13.301302 48 H 7.840277 7.199049 6.449450 8.003743 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127934 0.000000 43 H 10.431173 7.513001 0.000000 44 H 5.503105 4.168857 9.340948 0.000000 45 H 11.600621 9.310449 2.267108 10.392853 0.000000 46 H 8.400484 8.022526 4.774038 7.655130 4.295394 47 H 13.147665 11.271176 4.702800 11.667589 2.461274 48 H 10.446548 10.255699 6.322297 9.330569 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731368675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000823 -0.000003554 -0.000001972 2 9 0.000000492 -0.000002408 -0.000000117 3 9 -0.000000284 0.000001286 0.000000621 4 8 -0.000000388 0.000001417 0.000000662 5 7 -0.000000019 -0.000001159 0.000002949 6 7 0.000000192 -0.000000428 -0.000001513 7 7 -0.000000135 0.000000356 0.000003925 8 7 0.000000118 -0.000001055 0.000005442 9 7 -0.000000492 0.000002778 -0.000001076 10 6 0.000000060 0.000000006 0.000000272 11 6 0.000000169 -0.000000411 -0.000001543 12 6 0.000000208 -0.000001378 0.000001440 13 6 -0.000000068 0.000000384 0.000000357 14 6 -0.000000033 0.000001038 -0.000002748 15 6 0.000000310 -0.000000734 -0.000001687 16 6 0.000000148 -0.000000899 0.000000224 17 6 -0.000000499 0.000001921 0.000000562 18 6 0.000000348 -0.000001234 -0.000001737 19 6 0.000000036 -0.000000591 0.000000139 20 6 -0.000000501 0.000002244 0.000000785 21 6 0.000000031 -0.000002001 0.000003932 22 6 0.000000664 -0.000002471 -0.000001916 23 6 -0.000000187 0.000000989 0.000000536 24 6 0.000000160 -0.000000357 -0.000001582 25 6 -0.000000505 -0.000000212 0.000005180 26 6 0.000000301 -0.000001144 -0.000001999 27 6 -0.000000238 0.000001306 -0.000001003 28 6 0.000000174 -0.000000366 -0.000001807 29 6 -0.000000409 0.000002120 -0.000000927 30 6 -0.000000155 0.000001293 -0.000001322 31 6 -0.000000295 0.000002082 -0.000001235 32 1 0.000000404 -0.000001474 -0.000001941 33 1 0.000000177 -0.000001399 0.000001601 34 1 0.000000425 -0.000002597 0.000001037 35 1 -0.000000254 0.000002011 -0.000002393 36 1 -0.000000144 0.000001483 -0.000002688 37 1 0.000000118 0.000000672 -0.000004027 38 1 -0.000000403 0.000001557 0.000001891 39 1 -0.000000618 0.000002886 0.000000829 40 1 0.000000338 -0.000001590 0.000000070 41 1 -0.000000756 0.000003476 0.000001001 42 1 0.000000401 -0.000003152 0.000003461 43 1 0.000000873 -0.000003689 -0.000002054 44 1 -0.000000583 0.000001018 0.000006222 45 1 0.000000634 -0.000002374 -0.000002419 46 1 -0.000000336 0.000001950 -0.000000743 47 1 0.000000348 -0.000000981 -0.000002168 48 1 -0.000000646 0.000003386 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001708 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 0.000000047 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 16 17 18 43 DE= 4.41D-11 DEPred=-3.83D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00097 0.00271 0.00370 0.00470 0.00565 Eigenvalues --- 0.00828 0.00933 0.01280 0.01453 0.01486 Eigenvalues --- 0.01556 0.01833 0.01923 0.02089 0.02106 Eigenvalues --- 0.02149 0.02153 0.02182 0.02187 0.02191 Eigenvalues --- 0.02199 0.02208 0.02211 0.02224 0.02236 Eigenvalues --- 0.02248 0.02270 0.02274 0.02284 0.02309 Eigenvalues --- 0.02486 0.02503 0.02796 0.02812 0.04046 Eigenvalues --- 0.04877 0.05139 0.05284 0.05638 0.05685 Eigenvalues --- 0.05718 0.05819 0.06719 0.06969 0.07082 Eigenvalues --- 0.07753 0.08449 0.08730 0.09236 0.12422 Eigenvalues --- 0.14235 0.15025 0.15722 0.15949 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16032 0.16051 0.16088 0.16264 0.17192 Eigenvalues --- 0.17438 0.19502 0.20391 0.21069 0.22102 Eigenvalues --- 0.22483 0.22752 0.23189 0.23777 0.24052 Eigenvalues --- 0.24238 0.24413 0.24901 0.24995 0.25120 Eigenvalues --- 0.25407 0.25850 0.25981 0.26976 0.27869 Eigenvalues --- 0.28373 0.29074 0.29650 0.30797 0.31600 Eigenvalues --- 0.32691 0.33713 0.33996 0.34109 0.34562 Eigenvalues --- 0.34571 0.34633 0.34891 0.34951 0.35145 Eigenvalues --- 0.35479 0.35497 0.35550 0.35603 0.35640 Eigenvalues --- 0.35666 0.35733 0.35907 0.36159 0.36398 Eigenvalues --- 0.37043 0.39961 0.40729 0.42059 0.42464 Eigenvalues --- 0.42923 0.43405 0.44300 0.45920 0.46021 Eigenvalues --- 0.46621 0.46765 0.47303 0.47557 0.47659 Eigenvalues --- 0.48018 0.49221 0.49434 0.50262 0.52438 Eigenvalues --- 0.52878 0.53246 0.54937 0.56585 0.60338 Eigenvalues --- 0.63760 0.65931 1.29741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.70706672D-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= 9.70828723D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 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2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.197932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550715 2.613046 2 9 0 -3.555456 -0.924279 1.740456 3 9 0 -6.938805 -0.986704 -1.491123 4 8 0 -0.783506 0.306804 -1.221878 5 7 0 -2.203776 2.004648 0.784476 6 7 0 1.569204 -1.036967 0.238664 7 7 0 -1.994665 2.742597 -0.325322 8 7 0 -3.829709 3.466300 0.764808 9 7 0 8.696814 0.780427 -1.731133 10 6 0 -1.506663 -0.179503 -0.116720 11 6 0 -0.867568 -1.537875 0.290943 12 6 0 -1.387731 0.834058 1.046897 13 6 0 -2.976278 -0.397515 -0.489789 14 6 0 -0.783456 -2.491135 -0.903812 15 6 0 0.498718 -1.349551 0.899589 16 6 0 -3.934628 -0.764328 0.453202 17 6 0 -3.420332 -0.237596 -1.803042 18 6 0 2.669096 -0.932668 1.066649 19 6 0 -5.270065 -0.968419 0.152997 20 6 0 -4.752105 -0.433371 -2.158056 21 6 0 -3.306593 2.438590 1.412930 22 6 0 2.416187 -1.173744 2.389662 23 6 0 -5.651868 -0.795513 -1.168824 24 6 0 3.973881 -0.574166 0.479468 25 6 0 -2.993490 3.608019 -0.292596 26 6 0 5.158061 -0.666389 1.223131 27 6 0 4.034252 -0.132002 -0.848404 28 6 0 6.375314 -0.316850 0.660583 29 6 0 5.247061 0.218546 -1.422325 30 6 0 6.420954 0.127797 -0.666381 31 6 0 7.681613 0.489289 -1.256086 32 1 0 -1.519501 -1.969448 1.057601 33 1 0 -0.343398 1.144267 1.131723 34 1 0 -1.718777 0.407356 1.993560 35 1 0 -0.125091 -2.073247 -1.666101 36 1 0 -1.773500 -2.650973 -1.336809 37 1 0 -0.383539 -3.455390 -0.583220 38 1 0 -1.026489 1.241684 -1.341731 39 1 0 -2.695116 0.039250 -2.559144 40 1 0 -5.980300 -1.248881 0.920528 41 1 0 -5.093710 -0.310241 -3.178582 42 1 0 -3.674645 1.985535 2.323007 43 1 0 3.095477 -1.143394 3.228635 44 1 0 -3.115052 4.364798 -1.054172 45 1 0 5.135331 -1.024948 2.246396 46 1 0 3.117387 -0.064830 -1.421912 47 1 0 7.289525 -0.391414 1.238449 48 1 0 5.290727 0.562907 -2.449460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975467 3.364454 6.045414 2.987523 0.000000 6 N 2.561247 5.341368 8.682217 3.078010 4.876957 7 N 5.885801 4.488818 6.301689 2.864229 1.349055 8 N 7.044981 4.506028 5.880896 4.817540 2.186429 9 N 9.345261 12.848194 15.736993 9.505795 11.253883 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114856 6.351335 2.387160 3.818179 12 C 3.569778 2.876075 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138982 6.363691 2.815959 5.007962 15 C 1.744572 4.162240 7.820736 2.981313 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754445 3.633581 18 C 2.535022 6.260921 9.942679 4.323668 5.696694 19 C 6.536527 2.337062 2.342681 4.862683 4.317409 20 C 7.373672 4.107476 2.352155 4.144160 4.593083 21 C 5.820155 3.387933 5.775735 4.225244 1.341441 22 C 1.715290 6.012007 10.129726 5.047106 5.832911 23 C 7.480432 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642224 11.096852 5.128686 6.701250 25 C 7.009104 4.999083 6.173609 4.079904 2.086751 26 C 4.698521 8.732669 12.401771 6.498261 7.843692 27 C 4.972872 8.058137 11.025043 4.852095 6.792979 28 C 6.073786 10.007761 13.503492 7.428412 8.888503 29 C 6.290301 9.423033 12.245517 6.034544 7.973400 30 C 6.755978 10.316418 13.431510 7.228061 8.945028 31 C 8.189679 11.715339 14.696612 8.467155 10.206916 32 H 2.789425 2.388260 6.068825 3.304396 4.041815 33 H 3.266482 3.868689 7.410785 2.536626 2.078904 34 H 3.217343 2.282696 6.429238 3.350206 2.061176 35 H 4.400415 4.969121 6.902021 2.509081 5.191867 36 H 4.818657 3.953025 5.428994 3.121176 5.134179 37 H 3.891861 4.676222 7.063300 3.836921 5.915731 38 H 5.159600 4.537284 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494680 2.348216 3.909476 40 H 6.953981 2.580216 2.608357 5.832385 4.986591 41 H 8.325985 5.190396 2.590270 4.773604 5.423676 42 H 5.677663 2.969948 5.834083 4.872682 2.128591 43 H 2.451438 6.818915 11.089972 6.079198 6.630699 44 H 7.964976 5.998186 6.591705 4.683113 3.127516 45 H 4.424200 8.706083 12.639433 6.988213 8.073299 46 H 4.904726 7.434114 10.098595 3.923658 6.120920 47 H 6.774717 10.869663 14.500010 8.468444 9.801529 48 H 7.116438 9.900610 12.364512 6.202327 8.288820 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960572 13.052104 0.000000 10 C 3.212865 2.969904 4.411974 10.374910 0.000000 11 C 2.488273 4.469068 5.834432 10.046927 1.555573 12 C 3.591300 2.427730 3.601601 10.460324 1.547726 13 C 4.647681 3.294073 4.151076 11.797863 1.531821 14 C 2.992468 5.403112 6.896012 10.062957 2.546798 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082656 4.243385 12.911659 2.561610 17 C 5.450048 3.619078 4.525515 12.160048 2.551310 18 C 1.380651 6.098837 7.853438 6.862629 4.405063 19 C 6.840149 4.972794 4.702731 14.201483 3.854650 20 C 6.787307 4.587936 4.959978 13.510329 3.842446 21 C 6.101785 2.198885 1.322839 12.518643 3.526186 22 C 2.315790 6.493418 7.948672 7.761831 4.760170 23 C 7.360924 5.157989 5.022176 14.445916 4.320777 24 C 2.460618 6.875474 8.792201 5.387744 5.526985 25 C 6.532710 1.321998 1.355525 12.113128 4.072703 26 C 3.739839 8.073437 9.902989 4.831536 6.815483 27 C 2.842031 6.699610 8.797279 4.832310 5.589218 28 C 4.878040 8.965978 10.884189 3.509087 7.921403 29 C 4.226327 7.747054 9.885303 3.508827 6.890272 30 C 5.071022 8.819078 10.875201 2.595990 7.952589 31 C 6.474974 9.978681 12.060562 1.158044 9.282772 32 H 3.328705 4.933723 5.913557 10.941296 2.140817 33 H 3.035355 2.721088 4.204858 9.489666 2.159667 34 H 3.997067 3.302526 3.914461 11.067839 2.200609 35 H 2.751844 5.337167 7.093666 9.272200 2.809909 36 H 4.032469 5.492051 6.787181 11.025311 2.769113 37 H 3.215194 6.409156 7.848762 10.085271 3.494348 38 H 3.798357 2.055040 4.152645 9.742024 1.936747 39 H 5.212523 3.576126 4.907202 11.446005 2.725015 40 H 7.583195 5.776618 5.184807 15.052145 4.715175 41 H 7.523305 5.202403 5.604488 13.909106 4.717944 42 H 6.401403 3.226317 2.155155 13.074454 3.916607 43 H 3.358685 7.324008 8.676286 7.724983 5.770631 44 H 7.265861 2.101910 2.150981 12.362289 4.910846 45 H 4.092480 8.464335 10.135993 5.635981 7.100365 46 H 2.469703 5.934410 8.093996 5.651556 4.806091 47 H 5.842806 9.922882 11.778950 3.488853 8.902489 48 H 4.861619 7.895565 10.096711 3.487799 7.224774 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840994 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424879 5.880402 4.269853 2.216357 19 C 4.441316 4.372699 2.449605 4.854397 5.829367 20 C 4.723045 4.816338 2.436794 4.643026 6.144894 21 C 4.797913 2.527950 3.431172 6.002974 5.393878 22 C 3.914111 4.506005 6.162179 4.777050 2.434731 23 C 5.056832 5.074228 2.788956 5.162054 6.512681 24 C 4.940031 5.572428 7.019642 5.312296 3.585314 25 C 5.598240 3.473840 4.010422 6.515943 6.180156 26 C 6.159275 6.717871 8.317082 6.569262 4.720261 27 C 5.225173 5.824375 7.024716 5.364596 4.127700 28 C 7.354378 7.857397 9.422427 7.643483 5.971429 29 C 6.588551 7.106081 8.298943 6.631619 5.513345 30 C 7.537472 8.025565 9.413559 7.669335 6.301404 31 C 8.921390 9.363525 10.722139 8.981337 7.721544 32 H 1.095004 2.806622 2.643404 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189653 2.642380 34 H 2.721651 1.089879 2.897610 4.203669 3.033279 35 H 2.160537 4.172175 3.510136 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766268 3.750236 39 H 3.735004 3.917207 2.133553 3.577347 4.908378 40 H 5.159449 5.044432 3.426071 5.646113 6.479834 41 H 5.604013 5.735711 3.423558 5.339397 6.999064 42 H 4.942002 2.860827 3.752128 6.229920 5.528642 43 H 4.948876 5.363717 7.158856 5.825774 3.494297 44 H 6.457714 4.456933 4.797647 7.243118 7.037777 45 H 6.334168 6.888036 8.583622 6.863348 4.839156 46 H 4.580786 5.215276 6.173514 4.622982 3.727908 47 H 8.291581 8.765458 10.410262 8.612266 6.866433 48 H 7.060290 7.543198 8.550210 6.972223 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402086 4.185377 6.869799 4.129209 4.805164 22 C 6.652094 7.247075 1.368373 8.007703 8.521403 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745806 1.475049 9.258108 9.116972 25 C 4.534244 4.153600 7.384461 5.130803 4.785969 26 C 9.125754 9.106613 2.508055 10.487241 10.473686 27 C 8.099202 7.516203 2.484381 9.395356 8.888536 28 C 10.321732 10.101010 3.778912 11.674632 11.479449 29 C 9.422689 8.687733 3.763801 10.700490 10.047369 30 C 10.454063 9.913446 4.266664 11.770854 11.286153 31 C 11.808060 11.139152 5.704594 13.109401 12.500488 32 H 2.765946 3.846524 4.315013 3.985862 4.811415 33 H 4.123113 4.471007 3.659646 5.449164 5.722611 34 H 2.942030 4.210158 4.680626 4.229902 5.209972 35 H 4.551625 3.774517 4.071403 5.567811 4.933606 36 H 3.381427 2.958685 5.335339 4.156498 3.803195 37 H 4.574519 4.589583 4.290079 5.532194 5.540494 38 H 3.962718 2.851588 4.917870 5.012654 4.165622 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335493 4.693747 7.094885 3.997519 5.204993 43 H 7.567636 8.282150 2.213683 8.914733 9.544900 44 H 5.408494 4.672904 8.125109 5.877461 5.188538 45 H 9.249196 9.498275 2.735441 10.614037 10.840228 46 H 7.330503 6.551097 2.673395 8.581734 7.912435 47 H 11.257766 11.134422 4.655195 12.619606 12.511549 48 H 9.761874 8.771614 4.633866 10.983992 10.096334 21 22 23 24 25 21 C 0.000000 22 C 6.837629 0.000000 23 C 4.756595 8.826064 0.000000 24 C 7.934315 2.536680 9.768363 0.000000 25 C 2.091511 7.702231 5.217839 8.162782 0.000000 26 C 9.018164 3.022594 11.072159 1.401365 9.328225 27 C 8.099974 3.766754 9.714106 1.400856 7.980341 28 C 10.094444 4.404392 12.174932 2.421961 10.202334 29 C 9.280747 4.948088 10.948938 2.422024 8.981732 30 C 10.212173 5.203035 12.118498 2.791754 10.044074 31 C 11.474498 6.616787 13.395524 4.229700 11.163002 32 H 4.769775 4.230505 4.838549 5.697218 5.924847 33 H 3.245747 3.817184 6.102059 4.692264 3.888669 34 H 2.642763 4.444627 5.188138 5.971785 4.134687 35 H 6.321318 4.869951 5.694309 4.863361 6.510838 36 H 5.984571 5.798472 4.302638 6.375295 6.461714 37 H 6.875162 4.677864 5.930697 5.330842 7.535785 38 H 3.770890 5.622242 5.057094 5.622969 3.251049 39 H 4.680610 7.217164 3.372270 7.354248 4.238205 40 H 4.581332 8.524376 2.163054 9.986766 5.829423 41 H 5.641972 9.388799 2.141532 9.781216 5.300246 42 H 1.081185 6.861758 4.882267 8.273491 3.152428 43 H 7.557374 1.079922 9.796669 2.941689 8.488257 44 H 3.135850 8.551611 5.751295 8.774872 1.080504 45 H 9.162796 2.726978 11.317245 2.161991 9.694771 46 H 7.454593 4.031063 8.803283 2.146684 7.218586 47 H 10.968914 5.068210 13.169583 3.406310 11.139118 48 H 9.609899 5.890335 11.100708 3.406705 9.085869 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152498 8.075692 7.531515 8.391744 33 H 5.792485 4.971276 6.891874 6.215574 7.072683 34 H 7.002671 6.439333 8.235024 7.760595 8.567886 35 H 6.183737 4.662317 7.124160 5.845662 6.978161 36 H 7.651040 6.349311 8.708667 7.584836 8.678716 37 H 6.461483 5.534629 7.555103 6.775365 7.690727 38 H 6.961891 5.267019 7.824639 6.356945 7.560506 39 H 8.745051 6.945527 9.631518 8.025128 9.310914 40 H 11.157685 10.230728 12.393443 11.562696 12.577941 41 H 11.162470 9.422377 12.094533 10.502171 11.793664 42 H 9.287579 8.600518 10.443481 9.835986 10.691527 43 H 2.916132 4.304238 4.246809 5.302417 5.276919 44 H 9.947028 8.448438 10.720320 9.340872 10.442125 45 H 1.084505 3.404044 2.133955 3.875342 3.386137 46 H 3.394478 1.083543 3.874840 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398299 3.329254 0.000000 34 H 9.946570 2.562212 1.782545 0.000000 35 H 8.226745 3.061651 4.269411 4.699611 0.000000 36 H 9.963279 2.502437 4.747914 4.521917 1.777485 37 H 9.003329 2.488116 4.909123 4.831508 1.774753 38 H 8.740966 4.038715 2.567893 3.507068 3.450580 39 H 10.467903 4.300905 4.513772 4.670744 3.444589 40 H 13.942982 4.520701 6.127513 4.696285 6.453968 41 H 12.943883 5.785601 6.577217 6.217408 5.484794 42 H 12.000553 4.678440 3.636495 2.534680 6.707163 43 H 6.618989 5.166602 4.632094 5.206466 5.932548 44 H 11.472939 6.864987 4.778287 5.186482 7.124798 45 H 4.587357 6.825841 5.997038 7.006727 6.639172 46 H 4.600729 5.592520 4.467661 5.939435 3.821914 47 H 2.674336 8.951080 7.786605 9.075117 8.138888 48 H 2.673181 8.067930 6.701210 8.300468 6.074047 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095283 4.632513 2.390033 0.000000 40 H 4.975801 6.201102 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297649 42 H 6.205306 6.991510 4.582177 5.346298 4.212415 43 H 6.842735 5.655009 6.600564 8.272122 9.365266 44 H 7.148475 8.296885 3.768107 4.599093 6.604731 45 H 7.950803 6.661209 7.481999 9.248872 11.196665 46 H 5.533187 4.945280 4.345701 5.923624 9.468733 47 H 9.688962 8.460635 8.858918 10.691129 13.301300 48 H 7.840301 7.199088 6.449421 8.003745 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127954 0.000000 43 H 10.431173 7.512984 0.000000 44 H 5.503108 4.168857 9.340947 0.000000 45 H 11.600624 9.310454 2.267118 10.392879 0.000000 46 H 8.400489 8.022475 4.774030 7.655072 4.295394 47 H 13.147671 11.271166 4.702802 11.667600 2.461275 48 H 10.446556 10.255643 6.322290 9.330505 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731344660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000717 -0.000002541 -0.000001974 2 9 0.000000484 -0.000002439 -0.000000224 3 9 -0.000000349 0.000001260 0.000000586 4 8 -0.000000241 0.000001423 0.000000720 5 7 0.000000040 -0.000001141 0.000003324 6 7 -0.000000079 0.000000141 -0.000001651 7 7 -0.000000455 0.000000017 0.000004095 8 7 -0.000000417 -0.000001580 0.000005045 9 7 -0.000000449 0.000002707 -0.000001129 10 6 -0.000000196 0.000000012 0.000000264 11 6 0.000000229 -0.000000510 -0.000001554 12 6 0.000000181 -0.000001413 0.000001512 13 6 -0.000000207 0.000000292 0.000000355 14 6 -0.000000061 0.000001014 -0.000002768 15 6 0.000000314 -0.000001606 -0.000001658 16 6 0.000000278 -0.000000805 -0.000000037 17 6 -0.000000273 0.000001929 0.000000888 18 6 0.000000354 -0.000000949 -0.000001549 19 6 0.000000258 -0.000000640 0.000000395 20 6 -0.000000465 0.000002297 0.000000667 21 6 0.000000453 -0.000002047 0.000003864 22 6 0.000000679 -0.000003238 -0.000001907 23 6 -0.000000322 0.000000949 0.000000542 24 6 0.000000138 -0.000000228 -0.000001582 25 6 -0.000000124 0.000000653 0.000005327 26 6 0.000000501 -0.000001081 -0.000001889 27 6 -0.000000134 0.000001328 -0.000001218 28 6 0.000000221 -0.000000246 -0.000002013 29 6 -0.000000190 0.000002054 -0.000000880 30 6 -0.000000138 0.000001273 -0.000001371 31 6 -0.000000624 0.000002060 -0.000001025 32 1 0.000000435 -0.000001374 -0.000001938 33 1 0.000000202 -0.000001468 0.000001590 34 1 0.000000523 -0.000002560 0.000000981 35 1 -0.000000266 0.000001985 -0.000002405 36 1 -0.000000097 0.000001471 -0.000002695 37 1 0.000000116 0.000000651 -0.000004023 38 1 -0.000000443 0.000001516 0.000001839 39 1 -0.000000678 0.000002933 0.000000810 40 1 0.000000283 -0.000001620 0.000000038 41 1 -0.000000790 0.000003490 0.000000945 42 1 0.000000448 -0.000003121 0.000003372 43 1 0.000000892 -0.000003815 -0.000002056 44 1 -0.000000600 0.000001061 0.000006184 45 1 0.000000613 -0.000002340 -0.000002393 46 1 -0.000000375 0.000001914 -0.000000752 47 1 0.000000281 -0.000000962 -0.000002157 48 1 -0.000000670 0.000003300 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000105 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 16 17 18 44 DE= -1.82D-11 DEPred=-1.20D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00034 0.00284 0.00366 0.00451 0.00602 Eigenvalues --- 0.00894 0.00938 0.01341 0.01481 0.01536 Eigenvalues --- 0.01559 0.01835 0.01976 0.02089 0.02109 Eigenvalues --- 0.02149 0.02153 0.02186 0.02192 0.02197 Eigenvalues --- 0.02203 0.02210 0.02222 0.02236 0.02244 Eigenvalues --- 0.02270 0.02274 0.02283 0.02308 0.02356 Eigenvalues --- 0.02494 0.02519 0.02796 0.02867 0.04049 Eigenvalues --- 0.04887 0.05184 0.05297 0.05638 0.05706 Eigenvalues --- 0.05727 0.05813 0.06762 0.07177 0.07543 Eigenvalues --- 0.07818 0.08462 0.08828 0.09249 0.12539 Eigenvalues --- 0.14396 0.15187 0.15748 0.15953 0.15982 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16010 Eigenvalues --- 0.16028 0.16059 0.16089 0.16267 0.17210 Eigenvalues --- 0.17526 0.19753 0.20366 0.21538 0.22112 Eigenvalues --- 0.22537 0.22756 0.23186 0.23743 0.24119 Eigenvalues --- 0.24236 0.24463 0.24917 0.24999 0.25147 Eigenvalues --- 0.25409 0.25880 0.26015 0.27039 0.27882 Eigenvalues --- 0.28540 0.29163 0.29695 0.30846 0.31681 Eigenvalues --- 0.32751 0.33702 0.34036 0.34100 0.34568 Eigenvalues --- 0.34574 0.34649 0.34927 0.34958 0.35192 Eigenvalues --- 0.35479 0.35499 0.35553 0.35626 0.35651 Eigenvalues --- 0.35682 0.35746 0.35909 0.36168 0.36405 Eigenvalues --- 0.37080 0.39990 0.40900 0.42099 0.42560 Eigenvalues --- 0.43082 0.43556 0.44311 0.46033 0.46226 Eigenvalues --- 0.46630 0.46898 0.47355 0.47574 0.47705 Eigenvalues --- 0.48044 0.49345 0.49467 0.50515 0.52470 Eigenvalues --- 0.52876 0.53418 0.55000 0.56590 0.60423 Eigenvalues --- 0.63740 0.66071 1.29798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.62677408D-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: 0.14365 0.85635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 -0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 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D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 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 0.000023 0.000004 NO Predicted change in Energy=-4.780733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550711 2.613045 2 9 0 -3.555459 -0.924289 1.740450 3 9 0 -6.938800 -0.986702 -1.491137 4 8 0 -0.783505 0.306815 -1.221870 5 7 0 -2.203783 2.004646 0.784490 6 7 0 1.569205 -1.036964 0.238663 7 7 0 -1.994670 2.742602 -0.325303 8 7 0 -3.829720 3.466293 0.764824 9 7 0 8.696818 0.780409 -1.731143 10 6 0 -1.506664 -0.179499 -0.116717 11 6 0 -0.867567 -1.537872 0.290942 12 6 0 -1.387735 0.834057 1.046906 13 6 0 -2.976277 -0.397512 -0.489790 14 6 0 -0.783454 -2.491127 -0.903817 15 6 0 0.498719 -1.349549 0.899587 16 6 0 -3.934629 -0.764331 0.453196 17 6 0 -3.420328 -0.237585 -1.803043 18 6 0 2.669097 -0.932666 1.066648 19 6 0 -5.270064 -0.968424 0.152987 20 6 0 -4.752100 -0.433361 -2.158062 21 6 0 -3.306603 2.438581 1.412942 22 6 0 2.416188 -1.173742 2.389661 23 6 0 -5.651865 -0.795510 -1.168834 24 6 0 3.973883 -0.574166 0.479466 25 6 0 -2.993497 3.608021 -0.292575 26 6 0 5.158058 -0.666351 1.223142 27 6 0 4.034259 -0.132045 -0.848421 28 6 0 6.375311 -0.316816 0.660591 29 6 0 5.247069 0.218498 -1.422344 30 6 0 6.420957 0.127787 -0.666388 31 6 0 7.681616 0.489274 -1.256094 32 1 0 -1.519499 -1.969448 1.057597 33 1 0 -0.343403 1.144267 1.131735 34 1 0 -1.718782 0.407349 1.993566 35 1 0 -0.125090 -2.073235 -1.666106 36 1 0 -1.773498 -2.650966 -1.336815 37 1 0 -0.383535 -3.455383 -0.583229 38 1 0 -1.026490 1.241695 -1.341719 39 1 0 -2.695111 0.039266 -2.559142 40 1 0 -5.980300 -1.248891 0.920515 41 1 0 -5.093702 -0.310226 -3.178588 42 1 0 -3.674657 1.985520 2.323015 43 1 0 3.095478 -1.143396 3.228634 44 1 0 -3.115060 4.364804 -1.054147 45 1 0 5.135324 -1.024873 2.246419 46 1 0 3.117398 -0.064903 -1.421937 47 1 0 7.289519 -0.391350 1.238467 48 1 0 5.290739 0.562825 -2.449490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975461 3.364454 6.045414 2.987524 0.000000 6 N 2.561247 5.341371 8.682216 3.078009 4.876961 7 N 5.885795 4.488818 6.301690 2.864229 1.349055 8 N 7.044977 4.506027 5.880893 4.817539 2.186429 9 N 9.345262 12.848200 15.736989 9.505796 11.253899 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569773 2.876075 6.369548 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826817 14 C 3.953251 4.138979 6.363688 2.815961 5.007962 15 C 1.744572 4.162242 7.820736 2.981311 4.308989 16 C 5.225163 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260925 9.942679 4.323665 5.696698 19 C 6.536530 2.337062 2.342681 4.862683 4.317409 20 C 7.373672 4.107476 2.352155 4.144160 4.593082 21 C 5.820151 3.387932 5.775733 4.225244 1.341441 22 C 1.715290 6.012010 10.129727 5.047102 5.832911 23 C 7.480433 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642228 11.096851 5.128684 6.701258 25 C 7.009099 4.999083 6.173608 4.079904 2.086751 26 C 4.698521 8.732670 12.401770 6.498253 7.843681 27 C 4.972873 8.058147 11.025042 4.852104 6.793012 28 C 6.073786 10.007763 13.503490 7.428406 8.888497 29 C 6.290302 9.423043 12.245515 6.034551 7.973433 30 C 6.755979 10.316424 13.431508 7.228061 8.945042 31 C 8.189680 11.715345 14.696609 8.467156 10.206931 32 H 2.789427 2.388259 6.068826 3.304396 4.041814 33 H 3.266475 3.868690 7.410786 2.536626 2.078904 34 H 3.217339 2.282698 6.429239 3.350206 2.061176 35 H 4.400418 4.969118 6.902015 2.509082 5.191868 36 H 4.818659 3.953019 5.428990 3.121180 5.134179 37 H 3.891865 4.676219 7.063298 3.836922 5.915731 38 H 5.159595 4.537283 6.320086 0.973348 2.547328 39 H 6.418895 4.489447 4.494679 2.348216 3.909475 40 H 6.953984 2.580216 2.608357 5.832385 4.986591 41 H 8.325985 5.190396 2.590270 4.773604 5.423676 42 H 5.677660 2.969946 5.834080 4.872681 2.128591 43 H 2.451437 6.818919 11.089974 6.079194 6.630699 44 H 7.964970 5.998186 6.591704 4.683114 3.127516 45 H 4.424200 8.706081 12.639433 6.988201 8.073271 46 H 4.904728 7.434128 10.098595 3.923677 6.120973 47 H 6.774717 10.869662 14.500008 8.468435 9.801513 48 H 7.116440 9.900622 12.364509 6.202340 8.288867 6 7 8 9 10 6 N 0.000000 7 N 5.225360 0.000000 8 N 7.050147 2.253778 0.000000 9 N 7.614844 10.960588 13.052126 0.000000 10 C 3.212866 2.969904 4.411973 10.374913 0.000000 11 C 2.488273 4.469069 5.834431 10.046926 1.555573 12 C 3.591305 2.427730 3.601601 10.460337 1.547726 13 C 4.647682 3.294073 4.151073 11.797864 1.531821 14 C 2.992466 5.403114 6.896010 10.062951 2.546798 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514757 4.082656 4.243383 12.911662 2.561610 17 C 5.450047 3.619078 4.525512 12.160045 2.551310 18 C 1.380652 6.098839 7.853443 6.862629 4.405064 19 C 6.840149 4.972794 4.702728 14.201484 3.854650 20 C 6.787306 4.587936 4.959974 13.510325 3.842446 21 C 6.101790 2.198885 1.322839 12.518663 3.526185 22 C 2.315789 6.493416 7.948672 7.761833 4.760169 23 C 7.360924 5.157990 5.022172 14.445913 4.320777 24 C 2.460618 6.875480 8.792210 5.387744 5.526987 25 C 6.532714 1.321998 1.355526 12.113147 4.072703 26 C 3.739842 8.073423 9.902977 4.831535 6.815479 27 C 2.842028 6.699644 8.797316 4.832310 5.589228 28 C 4.878042 8.965970 10.884183 3.509087 7.921401 29 C 4.226324 7.747089 9.885342 3.508827 6.890281 30 C 5.071021 8.819091 10.875218 2.595990 7.952592 31 C 6.474973 9.978696 12.060581 1.158044 9.282776 32 H 3.328704 4.933723 5.913554 10.941294 2.140817 33 H 3.035361 2.721088 4.204859 9.489682 2.159667 34 H 3.997072 3.302526 3.914461 11.067853 2.200609 35 H 2.751843 5.337168 7.093664 9.272194 2.809909 36 H 4.032468 5.492053 6.787178 11.025305 2.769113 37 H 3.215191 6.409157 7.848760 10.085259 3.494348 38 H 3.798359 2.055041 4.152645 9.742030 1.936747 39 H 5.212521 3.576126 4.907199 11.446000 2.725015 40 H 7.583196 5.776619 5.184804 15.052147 4.715175 41 H 7.523303 5.202403 5.604485 13.909099 4.717944 42 H 6.401408 3.226317 2.155155 13.074474 3.916605 43 H 3.358685 7.324005 8.676287 7.724987 5.770630 44 H 7.265865 2.101910 2.150981 12.362308 4.910845 45 H 4.092485 8.464304 10.135962 5.635981 7.100357 46 H 2.469696 5.934469 8.094055 5.651556 4.806108 47 H 5.842809 9.922862 11.778931 3.488853 8.902484 48 H 4.861615 7.895618 10.096768 3.487799 7.224787 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507533 2.889385 3.861650 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840991 4.494032 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424882 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829368 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797912 2.527950 3.431169 6.002972 5.393879 22 C 3.914111 4.506005 6.162178 4.777051 2.434731 23 C 5.056832 5.074228 2.788956 5.162051 6.512681 24 C 4.940031 5.572435 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180156 26 C 6.159278 6.717864 8.317079 6.569271 4.720263 27 C 5.225170 5.824401 7.024721 5.364578 4.127698 28 C 7.354380 7.857394 9.422424 7.643489 5.971431 29 C 6.588548 7.106106 8.298948 6.631602 5.513344 30 C 7.537472 8.025576 9.413560 7.669330 6.301404 31 C 8.921389 9.363537 10.722140 8.981331 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170087 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735004 3.917207 2.133553 3.577348 4.908377 40 H 5.159449 5.044432 3.426071 5.646109 6.479835 41 H 5.604014 5.735711 3.423558 5.339396 6.999063 42 H 4.942000 2.860827 3.752126 6.229917 5.528644 43 H 4.948876 5.363717 7.158856 5.825774 3.494297 44 H 6.457714 4.456933 4.797646 7.243119 7.037777 45 H 6.334175 6.888016 8.583618 6.863369 4.839161 46 H 4.580779 5.215318 6.173524 4.622949 3.727904 47 H 8.291584 8.765446 10.410257 8.612278 6.866436 48 H 7.060285 7.543233 8.550217 6.972198 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383896 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402083 4.185374 6.869804 4.129206 4.805162 22 C 6.652097 7.247073 1.368373 8.007705 8.521402 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745804 1.475049 9.258109 9.116970 25 C 4.534244 4.153599 7.384463 5.130802 4.785968 26 C 9.125753 9.106609 2.508055 10.487240 10.473683 27 C 8.099208 7.516203 2.484381 9.395360 8.888535 28 C 10.321732 10.101006 3.778912 11.674632 11.479445 29 C 9.422695 8.687733 3.763801 10.700493 10.047367 30 C 10.454066 9.913443 4.266664 11.770855 11.286149 31 C 11.808063 11.139149 5.704594 13.109402 12.500484 32 H 2.765946 3.846526 4.315013 3.985863 4.811417 33 H 4.123113 4.471007 3.659651 5.449165 5.722611 34 H 2.942032 4.210159 4.680631 4.229904 5.209973 35 H 4.551621 3.774513 4.071403 5.567806 4.933601 36 H 3.381422 2.958686 5.335339 4.156493 3.803194 37 H 4.574517 4.589583 4.290077 5.532192 5.540494 38 H 3.962718 2.851587 4.917869 5.012653 4.165620 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400547 1.083203 42 H 3.335489 4.693744 7.094891 3.997515 5.204990 43 H 7.567638 8.282149 2.213683 8.914736 9.544900 44 H 5.408494 4.672902 8.125111 5.877460 5.188536 45 H 9.249194 9.498271 2.735442 10.614036 10.840226 46 H 7.330512 6.551100 2.673395 8.581740 7.912435 47 H 11.257764 11.134417 4.655195 12.619604 12.511544 48 H 9.761882 8.771615 4.633866 10.983996 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837630 0.000000 23 C 4.756592 8.826065 0.000000 24 C 7.934324 2.536681 9.768362 0.000000 25 C 2.091511 7.702230 5.217838 8.162789 0.000000 26 C 9.018154 3.022592 11.072157 1.401365 9.328210 27 C 8.100009 3.766757 9.714106 1.400856 7.980377 28 C 10.094439 4.404391 12.174930 2.421961 10.202326 29 C 9.280782 4.948091 10.948938 2.422024 8.981769 30 C 10.212189 5.203036 12.118496 2.791754 10.044088 31 C 11.474516 6.616789 13.395522 4.229700 11.163019 32 H 4.769773 4.230506 4.838551 5.697218 5.924846 33 H 3.245748 3.817183 6.102059 4.692273 3.888669 34 H 2.642764 4.444628 5.188139 5.971793 4.134688 35 H 6.321316 4.869952 5.694304 4.863360 6.510838 36 H 5.984568 5.798473 4.302634 6.375293 6.461714 37 H 6.875161 4.677864 5.930696 5.330837 7.535785 38 H 3.770890 5.622239 5.057093 5.622970 3.251049 39 H 4.680608 7.217162 3.372270 7.354245 4.238204 40 H 4.581330 8.524380 2.163054 9.986768 5.829423 41 H 5.641969 9.388797 2.141532 9.781213 5.300244 42 H 1.081185 6.861761 4.882263 8.273501 3.152428 43 H 7.557376 1.079922 9.796671 2.941690 8.488257 44 H 3.135850 8.551608 5.751294 8.774879 1.080504 45 H 9.162769 2.726973 11.317244 2.161991 9.694738 46 H 7.454647 4.031067 8.803285 2.146684 7.218647 47 H 10.968899 5.068209 13.169581 3.406310 11.139097 48 H 9.609949 5.890338 11.100708 3.406705 9.085927 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152495 8.075694 7.531511 8.391744 33 H 5.792475 4.971310 6.891869 6.215605 7.072697 34 H 7.002665 6.439357 8.235022 7.760618 8.567897 35 H 6.183747 4.662298 7.124167 5.845644 6.978156 36 H 7.651049 6.349294 8.708673 7.584821 8.678711 37 H 6.461496 5.534601 7.555111 6.775339 7.690717 38 H 6.961881 5.267038 7.824632 6.356963 7.560511 39 H 8.745046 6.945527 9.631513 8.025127 9.310910 40 H 11.157686 10.230732 12.393444 11.562700 12.577944 41 H 11.162466 9.422373 12.094528 10.502166 11.793658 42 H 9.287572 8.600551 10.443479 9.836019 10.691544 43 H 2.916129 4.304244 4.246809 5.302423 5.276922 44 H 9.947011 8.448475 10.720309 9.340911 10.442139 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398314 3.329252 0.000000 34 H 9.946582 2.562210 1.782545 0.000000 35 H 8.226739 3.061651 4.269414 4.699612 0.000000 36 H 9.963273 2.502437 4.747916 4.521916 1.777485 37 H 9.003318 2.488117 4.909123 4.831507 1.774753 38 H 8.740972 4.038715 2.567894 3.507069 3.450581 39 H 10.467899 4.300907 4.513772 4.670745 3.444587 40 H 13.942984 4.520701 6.127514 4.696286 6.453963 41 H 12.943877 5.785604 6.577217 6.217409 5.484789 42 H 12.000572 4.678436 3.636496 2.534680 6.707161 43 H 6.618993 5.166602 4.632093 5.206468 5.932549 44 H 11.472956 6.864986 4.778286 5.186482 7.124799 45 H 4.587357 6.825848 5.997011 7.006709 6.639193 46 H 4.600729 5.592513 4.467715 5.939472 3.821877 47 H 2.674336 8.951084 7.786591 9.075108 8.138901 48 H 2.673181 8.067925 6.701254 8.300500 6.074019 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095287 4.632514 2.390031 0.000000 40 H 4.975795 6.201099 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205301 6.991506 4.582177 5.346296 4.212412 43 H 6.842735 5.655008 6.600561 8.272120 9.365271 44 H 7.148476 8.296886 3.768107 4.599092 6.604730 45 H 7.950822 6.661239 7.481980 9.248866 11.196666 46 H 5.533158 4.945232 4.345738 5.923626 9.468739 47 H 9.688974 8.460652 8.858905 10.691122 13.301299 48 H 7.840277 7.199049 6.449450 8.003745 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431172 7.512988 0.000000 44 H 5.503106 4.168857 9.340945 0.000000 45 H 11.600621 9.310430 2.267106 10.392843 0.000000 46 H 8.400486 8.022525 4.774038 7.655135 4.295394 47 H 13.147666 11.271153 4.702799 11.667576 2.461274 48 H 10.446551 10.255690 6.322297 9.330567 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730065162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000002743 -0.000001929 2 9 0.000000508 -0.000002421 -0.000000160 3 9 -0.000000283 0.000001275 0.000000621 4 8 -0.000000284 0.000001376 0.000000673 5 7 0.000000170 -0.000001153 0.000003124 6 7 0.000000153 0.000000033 -0.000001521 7 7 -0.000000503 0.000000132 0.000003874 8 7 -0.000000259 -0.000001406 0.000005064 9 7 -0.000000454 0.000002747 -0.000001105 10 6 0.000000022 0.000000025 0.000000265 11 6 0.000000226 -0.000000510 -0.000001567 12 6 0.000000190 -0.000001455 0.000001485 13 6 -0.000000068 0.000000352 0.000000357 14 6 -0.000000049 0.000001012 -0.000002767 15 6 0.000000328 -0.000001416 -0.000001674 16 6 0.000000115 -0.000000885 0.000000196 17 6 -0.000000459 0.000001937 0.000000618 18 6 0.000000290 -0.000000991 -0.000001710 19 6 0.000000115 -0.000000607 0.000000221 20 6 -0.000000528 0.000002251 0.000000774 21 6 0.000000210 -0.000001930 0.000003980 22 6 0.000000748 -0.000003057 -0.000001997 23 6 -0.000000217 0.000000984 0.000000499 24 6 0.000000134 -0.000000272 -0.000001563 25 6 -0.000000126 0.000000360 0.000005431 26 6 0.000000342 -0.000001136 -0.000001993 27 6 -0.000000187 0.000001324 -0.000001032 28 6 0.000000205 -0.000000348 -0.000001897 29 6 -0.000000349 0.000002126 -0.000000909 30 6 -0.000000142 0.000001278 -0.000001334 31 6 -0.000000455 0.000002078 -0.000001139 32 1 0.000000398 -0.000001412 -0.000001914 33 1 0.000000209 -0.000001448 0.000001590 34 1 0.000000469 -0.000002603 0.000001041 35 1 -0.000000258 0.000002003 -0.000002403 36 1 -0.000000130 0.000001472 -0.000002701 37 1 0.000000114 0.000000662 -0.000004019 38 1 -0.000000442 0.000001544 0.000001885 39 1 -0.000000631 0.000002908 0.000000824 40 1 0.000000319 -0.000001600 0.000000055 41 1 -0.000000755 0.000003477 0.000000989 42 1 0.000000430 -0.000003145 0.000003460 43 1 0.000000888 -0.000003781 -0.000002054 44 1 -0.000000604 0.000001028 0.000006204 45 1 0.000000635 -0.000002411 -0.000002422 46 1 -0.000000348 0.000001973 -0.000000738 47 1 0.000000326 -0.000001012 -0.000002179 48 1 -0.000000655 0.000003384 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001709 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 0.000000047 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 16 17 18 45 DE= 1.77D-11 DEPred=-4.78D-11 R=-3.71D-01 Trust test=-3.71D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00062 0.00270 0.00354 0.00460 0.00564 Eigenvalues --- 0.00867 0.00921 0.01253 0.01460 0.01484 Eigenvalues --- 0.01559 0.01836 0.01958 0.02090 0.02105 Eigenvalues --- 0.02149 0.02153 0.02184 0.02189 0.02196 Eigenvalues --- 0.02203 0.02209 0.02220 0.02234 0.02242 Eigenvalues --- 0.02267 0.02273 0.02283 0.02308 0.02356 Eigenvalues --- 0.02478 0.02503 0.02797 0.02819 0.04051 Eigenvalues --- 0.04873 0.05155 0.05289 0.05637 0.05698 Eigenvalues --- 0.05719 0.05820 0.06717 0.07033 0.07081 Eigenvalues --- 0.07772 0.08403 0.08757 0.09222 0.12322 Eigenvalues --- 0.13665 0.14924 0.15723 0.15956 0.15984 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16009 Eigenvalues --- 0.16034 0.16047 0.16090 0.16251 0.17190 Eigenvalues --- 0.17399 0.19354 0.20348 0.20969 0.22094 Eigenvalues --- 0.22457 0.22756 0.23207 0.23793 0.24031 Eigenvalues --- 0.24238 0.24428 0.24900 0.24995 0.25121 Eigenvalues --- 0.25395 0.25876 0.25987 0.27002 0.27905 Eigenvalues --- 0.28180 0.29098 0.29637 0.30800 0.31485 Eigenvalues --- 0.32655 0.33705 0.34034 0.34090 0.34548 Eigenvalues --- 0.34570 0.34655 0.34942 0.34959 0.35058 Eigenvalues --- 0.35477 0.35499 0.35514 0.35613 0.35657 Eigenvalues --- 0.35668 0.35731 0.35910 0.36168 0.36406 Eigenvalues --- 0.36941 0.39919 0.40498 0.42058 0.42338 Eigenvalues --- 0.42788 0.43367 0.44269 0.45784 0.46054 Eigenvalues --- 0.46540 0.46757 0.47333 0.47556 0.47657 Eigenvalues --- 0.48018 0.48836 0.49459 0.50252 0.52451 Eigenvalues --- 0.52875 0.53278 0.54975 0.56581 0.60321 Eigenvalues --- 0.63709 0.65939 1.29864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.41487554D-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: 0.75087 0.24913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 0.00000 2.64407 R50 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0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 -0.00000 0.00000 2.00345 A46 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 0.00000 -0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 -0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 0.00000 -0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 -0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 -0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 -0.00000 0.00000 0.00000 2.11793 A64 2.08538 0.00000 -0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10571 0.00000 -0.00000 0.00000 0.00000 2.10571 A73 2.07695 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-2.94488 D43 1.25788 -0.00000 -0.00000 0.00000 0.00000 1.25788 D44 -0.85338 0.00000 -0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 -0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 -0.00000 -0.00000 0.00000 0.00000 -2.91251 D47 1.25941 -0.00000 -0.00000 0.00000 0.00000 1.25941 D48 -3.04262 -0.00000 0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 -0.00000 0.00000 -0.00000 -0.00000 0.10022 D50 1.18225 -0.00000 0.00000 -0.00000 -0.00000 1.18224 D51 -1.95809 0.00000 0.00000 -0.00000 -0.00000 -1.95810 D52 -0.93657 -0.00000 0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 D54 1.10613 -0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06298 0.00000 0.00000 -0.00000 -0.00000 -1.06298 D58 3.11906 0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 0.00000 0.00000 -0.00000 -0.00000 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D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 -0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 0.00000 -0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00001 -0.00001 0.00516 D86 -3.12663 -0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00001 3.13889 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95713 0.00000 0.00001 0.00001 0.00001 -2.95712 D90 0.18453 0.00000 0.00001 0.00000 0.00001 0.18455 D91 0.19263 0.00000 0.00001 0.00000 0.00001 0.19264 D92 -2.94890 0.00000 0.00001 0.00000 0.00001 -2.94889 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 0.00000 0.00000 -0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.362187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550691 2.613051 2 9 0 -3.555459 -0.924291 1.740450 3 9 0 -6.938796 -0.986709 -1.491141 4 8 0 -0.783503 0.306819 -1.221865 5 7 0 -2.203788 2.004648 0.784491 6 7 0 1.569205 -1.036955 0.238667 7 7 0 -1.994671 2.742608 -0.325299 8 7 0 -3.829739 3.466281 0.764811 9 7 0 8.696822 0.780390 -1.731151 10 6 0 -1.506664 -0.179495 -0.116714 11 6 0 -0.867566 -1.537867 0.290946 12 6 0 -1.387739 0.834061 1.046909 13 6 0 -2.976275 -0.397510 -0.489789 14 6 0 -0.783451 -2.491124 -0.903810 15 6 0 0.498721 -1.349540 0.899592 16 6 0 -3.934628 -0.764333 0.453195 17 6 0 -3.420326 -0.237583 -1.803042 18 6 0 2.669098 -0.932658 1.066650 19 6 0 -5.270063 -0.968429 0.152985 20 6 0 -4.752097 -0.433361 -2.158063 21 6 0 -3.306619 2.438573 1.412933 22 6 0 2.416191 -1.173736 2.389663 23 6 0 -5.651862 -0.795515 -1.168837 24 6 0 3.973885 -0.574163 0.479466 25 6 0 -2.993504 3.608021 -0.292578 26 6 0 5.158062 -0.666367 1.223136 27 6 0 4.034259 -0.132028 -0.848415 28 6 0 6.375316 -0.316837 0.660583 29 6 0 5.247069 0.218510 -1.422341 30 6 0 6.420959 0.127780 -0.666391 31 6 0 7.681620 0.489261 -1.256100 32 1 0 -1.519497 -1.969443 1.057603 33 1 0 -0.343407 1.144273 1.131739 34 1 0 -1.718786 0.407353 1.993569 35 1 0 -0.125089 -2.073232 -1.666101 36 1 0 -1.773495 -2.650967 -1.336807 37 1 0 -0.383529 -3.455378 -0.583221 38 1 0 -1.026490 1.241699 -1.341716 39 1 0 -2.695109 0.039271 -2.559141 40 1 0 -5.980299 -1.248899 0.920511 41 1 0 -5.093699 -0.310226 -3.178589 42 1 0 -3.674677 1.985507 2.323002 43 1 0 3.095482 -1.143393 3.228635 44 1 0 -3.115065 4.364804 -1.054150 45 1 0 5.135331 -1.024901 2.246409 46 1 0 3.117395 -0.064871 -1.421927 47 1 0 7.289526 -0.391386 1.238453 48 1 0 5.290737 0.562848 -2.449483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531288 4.239656 6.295503 0.000000 5 N 4.975454 3.364456 6.045414 2.987524 0.000000 6 N 2.561247 5.341370 8.682215 3.078006 4.876961 7 N 5.885786 4.488823 6.301695 2.864232 1.349055 8 N 7.044971 4.506022 5.880874 4.817534 2.186430 9 N 9.345262 12.848204 15.736988 9.505798 11.253913 10 C 3.802583 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569766 2.876076 6.369548 2.406330 1.450888 13 C 4.990074 2.363666 4.129338 2.416664 2.826817 14 C 3.953254 4.138974 6.363686 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981309 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260926 9.942679 4.323663 5.696701 19 C 6.536529 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144161 4.593081 21 C 5.820146 3.387927 5.775718 4.225239 1.341442 22 C 1.715290 6.012013 10.129729 5.047101 5.832916 23 C 7.480433 3.588236 1.340386 4.991881 4.852383 24 C 3.981070 7.642230 11.096851 5.128684 6.701264 25 C 7.009091 4.999085 6.173607 4.079903 2.086752 26 C 4.698521 8.732674 12.401770 6.498255 7.843696 27 C 4.972873 8.058146 11.025040 4.852101 6.793011 28 C 6.073787 10.007768 13.503490 7.428408 8.888514 29 C 6.290301 9.423043 12.245514 6.034549 7.973435 30 C 6.755979 10.316427 13.431507 7.228062 8.945052 31 C 8.189680 11.715348 14.696608 8.467158 10.206943 32 H 2.789427 2.388255 6.068827 3.304396 4.041812 33 H 3.266466 3.868690 7.410785 2.536625 2.078904 34 H 3.217333 2.282699 6.429240 3.350206 2.061176 35 H 4.400421 4.969114 6.902010 2.509083 5.191868 36 H 4.818661 3.953013 5.428988 3.121184 5.134180 37 H 3.891869 4.676215 7.063297 3.836923 5.915731 38 H 5.159588 4.537284 6.320087 0.973348 2.547328 39 H 6.418894 4.489447 4.494679 2.348218 3.909473 40 H 6.953985 2.580217 2.608357 5.832386 4.986593 41 H 8.325984 5.190395 2.590270 4.773605 5.423674 42 H 5.677657 2.969934 5.834057 4.872675 2.128590 43 H 2.451437 6.818924 11.089977 6.079194 6.630706 44 H 7.964962 5.998189 6.591705 4.683113 3.127517 45 H 4.424201 8.706087 12.639433 6.988204 8.073291 46 H 4.904727 7.434125 10.098592 3.923670 6.120962 47 H 6.774718 10.869668 14.500009 8.468439 9.801534 48 H 7.116439 9.900621 12.364507 6.202337 8.288865 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614843 10.960599 13.052147 0.000000 10 C 3.212865 2.969907 4.411967 10.374917 0.000000 11 C 2.488272 4.469070 5.834425 10.046925 1.555573 12 C 3.591305 2.427730 3.601601 10.460347 1.547726 13 C 4.647680 3.294077 4.151061 11.797865 1.531821 14 C 2.992466 5.403117 6.896002 10.062945 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534452 16 C 5.514755 4.082661 4.243372 12.911664 2.561610 17 C 5.450045 3.619082 4.525494 12.160045 2.551310 18 C 1.380652 6.098840 7.853449 6.862629 4.405064 19 C 6.840148 4.972800 4.702714 14.201486 3.854650 20 C 6.787304 4.587940 4.959954 13.510324 3.842446 21 C 6.101791 2.198885 1.322839 12.518683 3.526179 22 C 2.315789 6.493418 7.948682 7.761833 4.760171 23 C 7.360922 5.157995 5.022154 14.445913 4.320777 24 C 2.460618 6.875483 8.792221 5.387743 5.526988 25 C 6.532713 1.321998 1.355526 12.113162 4.072702 26 C 3.739841 8.073435 9.903000 4.831535 6.815483 27 C 2.842029 6.699640 8.797317 4.832310 5.589227 28 C 4.878041 8.965983 10.884209 3.509086 7.921405 29 C 4.226324 7.747088 9.885347 3.508827 6.890281 30 C 5.071021 8.819099 10.875235 2.595990 7.952595 31 C 6.474973 9.978706 12.060601 1.158044 9.282779 32 H 3.328704 4.933724 5.913547 10.941293 2.140817 33 H 3.035361 2.721086 4.204862 9.489694 2.159667 34 H 3.997073 3.302526 3.914462 11.067862 2.200609 35 H 2.751844 5.337171 7.093657 9.272190 2.809909 36 H 4.032468 5.492059 6.787168 11.025301 2.769115 37 H 3.215190 6.409160 7.848753 10.085249 3.494348 38 H 3.798355 2.055044 4.152641 9.742035 1.936747 39 H 5.212520 3.576128 4.907182 11.446000 2.725016 40 H 7.583195 5.776625 5.184792 15.052149 4.715175 41 H 7.523301 5.202406 5.604463 13.909097 4.717944 42 H 6.401409 3.226317 2.155155 13.074496 3.916597 43 H 3.358685 7.324009 8.676302 7.724987 5.770633 44 H 7.265862 2.101910 2.150981 12.362322 4.910845 45 H 4.092484 8.464321 10.135991 5.635981 7.100362 46 H 2.469698 5.934454 8.094043 5.651556 4.806104 47 H 5.842807 9.922880 11.778964 3.488853 8.902490 48 H 4.861616 7.895612 10.096766 3.487799 7.224786 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861649 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840988 4.494031 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424886 5.880402 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829368 20 C 4.723046 4.816338 2.436794 4.643025 6.144893 21 C 4.797907 2.527950 3.431158 6.002965 5.393879 22 C 3.914110 4.506009 6.162180 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572440 7.019643 5.312291 3.585314 25 C 5.598239 3.473840 4.010420 6.515942 6.180155 26 C 6.159276 6.717875 8.317082 6.569263 4.720262 27 C 5.225171 5.824400 7.024720 5.364581 4.127699 28 C 7.354378 7.857406 9.422427 7.643481 5.971430 29 C 6.588548 7.106108 8.298947 6.631603 5.513344 30 C 7.537471 8.025584 9.413561 7.669325 6.301404 31 C 8.921388 9.363546 10.722142 8.981326 7.721543 32 H 1.095004 2.806618 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189655 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172177 3.510130 1.090486 2.737818 36 H 2.170088 4.239850 2.691131 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750232 39 H 3.735007 3.917206 2.133554 3.577353 4.908378 40 H 5.159447 5.044433 3.426071 5.646105 6.479835 41 H 5.604015 5.735710 3.423558 5.339398 6.999063 42 H 4.941993 2.860827 3.752110 6.229906 5.528643 43 H 4.948876 5.363723 7.158859 5.825771 3.494297 44 H 6.457713 4.456933 4.797646 7.243119 7.037775 45 H 6.334172 6.888031 8.583621 6.863357 4.839159 46 H 4.580782 5.215310 6.173520 4.622959 3.727906 47 H 8.291582 8.765462 10.410261 8.612267 6.866435 48 H 7.060286 7.543232 8.550215 6.972202 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767521 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402073 4.185360 6.869811 4.129194 4.805146 22 C 6.652099 7.247074 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258110 9.116970 25 C 4.534244 4.153594 7.384466 5.130803 4.785964 26 C 9.125756 9.106610 2.508055 10.487243 10.473684 27 C 8.099207 7.516201 2.484381 9.395359 8.888533 28 C 10.321735 10.101006 3.778912 11.674634 11.479445 29 C 9.422695 8.687732 3.763801 10.700492 10.047365 30 C 10.454068 9.913443 4.266664 11.770856 11.286148 31 C 11.808065 11.139149 5.704594 13.109403 12.500483 32 H 2.765946 3.846528 4.315013 3.985863 4.811419 33 H 4.123114 4.471006 3.659654 5.449165 5.722610 34 H 2.942033 4.210159 4.680634 4.229905 5.209974 35 H 4.551617 3.774512 4.071403 5.567801 4.933599 36 H 3.381418 2.958690 5.335337 4.156488 3.803196 37 H 4.574515 4.589586 4.290073 5.532190 5.540496 38 H 3.962719 2.851587 4.917868 5.012655 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335472 4.693726 7.094900 3.997495 5.204968 43 H 7.567642 8.282151 2.213683 8.914739 9.544902 44 H 5.408496 4.672900 8.125112 5.877463 5.188534 45 H 9.249198 9.498272 2.735442 10.614039 10.840226 46 H 7.330509 6.551097 2.673395 8.581737 7.912432 47 H 11.257769 11.134418 4.655195 12.619607 12.511545 48 H 9.761880 8.771612 4.633866 10.983994 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756577 8.826067 0.000000 24 C 7.934334 2.536681 9.768362 0.000000 25 C 2.091511 7.702235 5.217837 8.162795 0.000000 26 C 9.018176 3.022593 11.072158 1.401365 9.328227 27 C 8.100010 3.766756 9.714104 1.400856 7.980374 28 C 10.094463 4.404392 12.174930 2.421961 10.202344 29 C 9.280788 4.948090 10.948937 2.422024 8.981770 30 C 10.212205 5.203036 12.118496 2.791754 10.044099 31 C 11.474534 6.616788 13.395522 4.229700 11.163033 32 H 4.769766 4.230505 4.838551 5.697218 5.924845 33 H 3.245752 3.817188 6.102059 4.692280 3.888669 34 H 2.642765 4.444633 5.188140 5.971798 4.134688 35 H 6.321310 4.869951 5.694300 4.863358 6.510837 36 H 5.984559 5.798470 4.302632 6.375291 6.461715 37 H 6.875154 4.677859 5.930696 5.330831 7.535784 38 H 3.770887 5.622239 5.057094 5.622971 3.251048 39 H 4.680595 7.217163 3.372270 7.354244 4.238198 40 H 4.581320 8.524383 2.163054 9.986769 5.829425 41 H 5.641953 9.388798 2.141532 9.781211 5.300239 42 H 1.081185 6.861774 4.882241 8.273514 3.152428 43 H 7.557390 1.079922 9.796674 2.941690 8.488264 44 H 3.135850 8.551612 5.751294 8.774883 1.080504 45 H 9.162797 2.726975 11.317246 2.161991 9.694760 46 H 7.454637 4.031066 8.803282 2.146684 7.218632 47 H 10.968928 5.068210 13.169582 3.406310 11.139121 48 H 9.609949 5.890337 11.100706 3.406705 9.085921 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075692 7.531512 8.391743 33 H 5.792490 4.971309 6.891885 6.215608 7.072707 34 H 7.002677 6.439358 8.235034 7.760621 8.567905 35 H 6.183741 4.662302 7.124160 5.845647 6.978153 36 H 7.651041 6.349298 8.708666 7.584823 8.678708 37 H 6.461482 5.534604 7.555097 6.775339 7.690709 38 H 6.961886 5.267034 7.824638 6.356961 7.560514 39 H 8.745047 6.945525 9.631513 8.025125 9.310909 40 H 11.157689 10.230732 12.393447 11.562700 12.577945 41 H 11.162465 9.422371 12.094527 10.502164 11.793656 42 H 9.287596 8.600555 10.443505 9.836027 10.691562 43 H 2.916131 4.304242 4.246810 5.302422 5.276922 44 H 9.947027 8.448470 10.720327 9.340910 10.442149 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398326 3.329251 0.000000 34 H 9.946591 2.562208 1.782545 0.000000 35 H 8.226735 3.061651 4.269416 4.699612 0.000000 36 H 9.963269 2.502436 4.747917 4.521915 1.777485 37 H 9.003309 2.488118 4.909123 4.831506 1.774753 38 H 8.740976 4.038715 2.567893 3.507069 3.450582 39 H 10.467899 4.300910 4.513771 4.670745 3.444588 40 H 13.942986 4.520700 6.127515 4.696288 6.453957 41 H 12.943875 5.785606 6.577216 6.217409 5.484787 42 H 12.000592 4.678426 3.636501 2.534681 6.707151 43 H 6.618993 5.166602 4.632100 5.206475 5.932548 44 H 11.472969 6.864985 4.778286 5.186483 7.124798 45 H 4.587357 6.825844 5.997030 7.006725 6.639183 46 H 4.600729 5.592516 4.467706 5.939466 3.821890 47 H 2.674336 8.951081 7.786611 9.075123 8.138892 48 H 2.673181 8.067926 6.701253 8.300500 6.074025 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095295 4.632519 2.390031 0.000000 40 H 4.975789 6.201096 5.988403 4.955788 0.000000 41 H 4.460379 6.230057 4.724909 2.501819 4.297649 42 H 6.205287 6.991496 4.582173 5.346280 4.212393 43 H 6.842732 5.655002 6.600562 8.272121 9.365275 44 H 7.148478 8.296886 3.768107 4.599087 6.604734 45 H 7.950811 6.661219 7.481988 9.248868 11.196669 46 H 5.533168 4.945244 4.345726 5.923623 9.468737 47 H 9.688964 8.460634 8.858914 10.691124 13.301303 48 H 7.840282 7.199054 6.449445 8.003742 11.902753 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.431173 7.513005 0.000000 44 H 5.503103 4.168857 9.340951 0.000000 45 H 11.600621 9.310460 2.267111 10.392865 0.000000 46 H 8.400483 8.022518 4.774036 7.655118 4.295394 47 H 13.147665 11.271186 4.702801 11.667600 2.461275 48 H 10.446548 10.255692 6.322296 9.330559 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733138810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3375 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000863 -0.000003881 -0.000002158 2 9 0.000000454 -0.000002400 -0.000000142 3 9 -0.000000353 0.000001275 0.000000601 4 8 -0.000000423 0.000001468 0.000000624 5 7 -0.000000243 -0.000001102 0.000003018 6 7 0.000000186 -0.000000632 -0.000001517 7 7 0.000000111 0.000000250 0.000004008 8 7 0.000000294 -0.000000919 0.000005640 9 7 -0.000000595 0.000002753 -0.000001027 10 6 0.000000015 -0.000000068 0.000000344 11 6 0.000000108 -0.000000256 -0.000001520 12 6 0.000000199 -0.000001275 0.000001409 13 6 -0.000000249 0.000000349 0.000000206 14 6 -0.000000016 0.000000962 -0.000002766 15 6 0.000000317 -0.000000504 -0.000001574 16 6 0.000000275 -0.000000881 0.000000154 17 6 -0.000000354 0.000001917 0.000000773 18 6 0.000000270 -0.000001351 -0.000001750 19 6 0.000000091 -0.000000593 0.000000195 20 6 -0.000000516 0.000002244 0.000000714 21 6 0.000000207 -0.000002142 0.000003775 22 6 0.000000651 -0.000002217 -0.000001741 23 6 -0.000000187 0.000000993 0.000000556 24 6 0.000000239 -0.000000383 -0.000001587 25 6 -0.000000827 -0.000000298 0.000005106 26 6 0.000000419 -0.000001095 -0.000002003 27 6 -0.000000254 0.000001341 -0.000001132 28 6 0.000000042 -0.000000400 -0.000001683 29 6 -0.000000448 0.000002071 -0.000000887 30 6 -0.000000220 0.000001294 -0.000001338 31 6 -0.000000061 0.000002141 -0.000001354 32 1 0.000000445 -0.000001472 -0.000001937 33 1 0.000000152 -0.000001404 0.000001613 34 1 0.000000430 -0.000002577 0.000000984 35 1 -0.000000254 0.000002017 -0.000002371 36 1 -0.000000132 0.000001491 -0.000002684 37 1 0.000000111 0.000000665 -0.000004038 38 1 -0.000000396 0.000001553 0.000001878 39 1 -0.000000612 0.000002898 0.000000842 40 1 0.000000330 -0.000001598 0.000000081 41 1 -0.000000779 0.000003481 0.000000973 42 1 0.000000379 -0.000003093 0.000003414 43 1 0.000000889 -0.000003636 -0.000002070 44 1 -0.000000571 0.000001036 0.000006218 45 1 0.000000618 -0.000002357 -0.000002390 46 1 -0.000000330 0.000001918 -0.000000747 47 1 0.000000365 -0.000000953 -0.000002154 48 1 -0.000000644 0.000003369 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000090 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 16 17 18 46 DE= -4.46D-11 DEPred=-1.36D-11 R= 3.27D+00 Trust test= 3.27D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00049 0.00278 0.00419 0.00454 0.00550 Eigenvalues --- 0.00855 0.00933 0.01295 0.01455 0.01484 Eigenvalues --- 0.01559 0.01837 0.01950 0.02089 0.02107 Eigenvalues --- 0.02148 0.02153 0.02186 0.02192 0.02193 Eigenvalues --- 0.02203 0.02210 0.02221 0.02229 0.02239 Eigenvalues --- 0.02271 0.02277 0.02283 0.02309 0.02432 Eigenvalues --- 0.02503 0.02739 0.02802 0.02808 0.04052 Eigenvalues --- 0.04873 0.05138 0.05287 0.05639 0.05693 Eigenvalues --- 0.05721 0.05821 0.06733 0.06997 0.07075 Eigenvalues --- 0.07801 0.08477 0.08755 0.09238 0.12372 Eigenvalues --- 0.14162 0.15049 0.15674 0.15959 0.15984 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16010 Eigenvalues --- 0.16030 0.16049 0.16092 0.16276 0.17197 Eigenvalues --- 0.17509 0.19752 0.20379 0.21121 0.22101 Eigenvalues --- 0.22477 0.22756 0.23155 0.23752 0.24096 Eigenvalues --- 0.24243 0.24479 0.24898 0.24995 0.25106 Eigenvalues --- 0.25431 0.25905 0.25994 0.27045 0.27900 Eigenvalues --- 0.28395 0.29170 0.29692 0.30805 0.31621 Eigenvalues --- 0.32710 0.33695 0.34053 0.34097 0.34568 Eigenvalues --- 0.34571 0.34646 0.34957 0.34965 0.35149 Eigenvalues --- 0.35478 0.35499 0.35548 0.35620 0.35654 Eigenvalues --- 0.35677 0.35738 0.35908 0.36176 0.36415 Eigenvalues --- 0.37091 0.40059 0.40816 0.42054 0.42472 Eigenvalues --- 0.42911 0.43439 0.44264 0.45956 0.46059 Eigenvalues --- 0.46602 0.46774 0.47333 0.47554 0.47671 Eigenvalues --- 0.48035 0.49322 0.49465 0.50366 0.52426 Eigenvalues --- 0.52872 0.53292 0.54985 0.56559 0.60315 Eigenvalues --- 0.63740 0.65956 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.12689790D-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: 0.59634 0.40366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.772547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757809 -1.550709 2.613045 2 9 0 -3.555458 -0.924286 1.740451 3 9 0 -6.938801 -0.986702 -1.491134 4 8 0 -0.783505 0.306813 -1.221872 5 7 0 -2.203780 2.004646 0.784488 6 7 0 1.569204 -1.036965 0.238663 7 7 0 -1.994671 2.742600 -0.325307 8 7 0 -3.829718 3.466294 0.764825 9 7 0 8.696818 0.780411 -1.731140 10 6 0 -1.506664 -0.179500 -0.116718 11 6 0 -0.867568 -1.537873 0.290940 12 6 0 -1.387733 0.834056 1.046904 13 6 0 -2.976277 -0.397512 -0.489790 14 6 0 -0.783454 -2.491128 -0.903818 15 6 0 0.498719 -1.349549 0.899587 16 6 0 -3.934629 -0.764330 0.453197 17 6 0 -3.420329 -0.237587 -1.803043 18 6 0 2.669096 -0.932665 1.066648 19 6 0 -5.270064 -0.968422 0.152989 20 6 0 -4.752101 -0.433362 -2.158061 21 6 0 -3.306599 2.438582 1.412943 22 6 0 2.416187 -1.173741 2.389661 23 6 0 -5.651866 -0.795511 -1.168832 24 6 0 3.973882 -0.574166 0.479466 25 6 0 -2.993498 3.608020 -0.292577 26 6 0 5.158057 -0.666355 1.223141 27 6 0 4.034258 -0.132040 -0.848418 28 6 0 6.375311 -0.316820 0.660592 29 6 0 5.247068 0.218504 -1.422341 30 6 0 6.420956 0.127788 -0.666386 31 6 0 7.681616 0.489275 -1.256092 32 1 0 -1.519500 -1.969449 1.057596 33 1 0 -0.343401 1.144266 1.131730 34 1 0 -1.718778 0.407350 1.993565 35 1 0 -0.125089 -2.073237 -1.666106 36 1 0 -1.773497 -2.650967 -1.336817 37 1 0 -0.383535 -3.455384 -0.583230 38 1 0 -1.026492 1.241692 -1.341723 39 1 0 -2.695112 0.039263 -2.559143 40 1 0 -5.980300 -1.248888 0.920517 41 1 0 -5.093704 -0.310229 -3.178587 42 1 0 -3.674650 1.985523 2.323018 43 1 0 3.095476 -1.143393 3.228634 44 1 0 -3.115061 4.364802 -1.054150 45 1 0 5.135324 -1.024882 2.246417 46 1 0 3.117397 -0.064894 -1.421934 47 1 0 7.289519 -0.391357 1.238466 48 1 0 5.290738 0.562834 -2.449485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531294 4.239656 6.295503 0.000000 5 N 4.975458 3.364453 6.045415 2.987524 0.000000 6 N 2.561247 5.341370 8.682216 3.078010 4.876960 7 N 5.885793 4.488816 6.301688 2.864230 1.349055 8 N 7.044973 4.506024 5.880894 4.817540 2.186429 9 N 9.345262 12.848199 15.736990 9.505797 11.253896 10 C 3.802586 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351335 2.387160 3.818179 12 C 3.569770 2.876075 6.369549 2.406329 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953252 4.138981 6.363689 2.815960 5.007963 15 C 1.744572 4.162241 7.820736 2.981312 4.308988 16 C 5.225161 1.351436 3.585376 3.725961 3.282197 17 C 6.219563 3.611948 3.610832 2.754445 3.633582 18 C 2.535022 6.260923 9.942678 4.323665 5.696695 19 C 6.536528 2.337062 2.342681 4.862683 4.317410 20 C 7.373671 4.107476 2.352155 4.144160 4.593084 21 C 5.820146 3.387931 5.775736 4.225245 1.341441 22 C 1.715290 6.012008 10.129726 5.047102 5.832908 23 C 7.480431 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642227 11.096851 5.128685 6.701255 25 C 7.009096 4.999080 6.173607 4.079905 2.086751 26 C 4.698521 8.732668 12.401770 6.498255 7.843680 27 C 4.972873 8.058145 11.025043 4.852103 6.793006 28 C 6.073786 10.007761 13.503490 7.428407 8.888496 29 C 6.290302 9.423041 12.245516 6.034551 7.973427 30 C 6.755979 10.316422 13.431508 7.228062 8.945038 31 C 8.189680 11.715343 14.696610 8.467157 10.206928 32 H 2.789427 2.388260 6.068825 3.304396 4.041814 33 H 3.266473 3.868690 7.410786 2.536624 2.078904 34 H 3.217334 2.282699 6.429241 3.350206 2.061176 35 H 4.400418 4.969120 6.902018 2.509082 5.191868 36 H 4.818660 3.953023 5.428992 3.121179 5.134180 37 H 3.891866 4.676221 7.063299 3.836922 5.915731 38 H 5.159595 4.537283 6.320085 0.973348 2.547328 39 H 6.418894 4.489447 4.494680 2.348216 3.909477 40 H 6.953982 2.580217 2.608357 5.832385 4.986591 41 H 8.325984 5.190396 2.590270 4.773604 5.423677 42 H 5.677654 2.969946 5.834086 4.872682 2.128591 43 H 2.451437 6.818917 11.089972 6.079194 6.630695 44 H 7.964968 5.998183 6.591702 4.683114 3.127516 45 H 4.424200 8.706079 12.639432 6.988203 8.073272 46 H 4.904728 7.434126 10.098596 3.923675 6.120965 47 H 6.774717 10.869661 14.500008 8.468437 9.801513 48 H 7.116440 9.900620 12.364511 6.202339 8.288861 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960588 13.052123 0.000000 10 C 3.212866 2.969904 4.411974 10.374913 0.000000 11 C 2.488272 4.469068 5.834431 10.046926 1.555573 12 C 3.591303 2.427730 3.601601 10.460333 1.547726 13 C 4.647682 3.294072 4.151074 11.797864 1.531821 14 C 2.992466 5.403113 6.896011 10.062950 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534452 16 C 5.514756 4.082654 4.243382 12.911661 2.561610 17 C 5.450047 3.619077 4.525514 12.160046 2.551309 18 C 1.380651 6.098839 7.853440 6.862629 4.405063 19 C 6.840149 4.972792 4.702728 14.201484 3.854650 20 C 6.787306 4.587935 4.959977 13.510326 3.842446 21 C 6.101788 2.198885 1.322839 12.518658 3.526185 22 C 2.315789 6.493415 7.948669 7.761832 4.760169 23 C 7.360924 5.157988 5.022174 14.445914 4.320777 24 C 2.460618 6.875479 8.792207 5.387744 5.526986 25 C 6.532714 1.321998 1.355525 12.113146 4.072703 26 C 3.739842 8.073425 9.902977 4.831535 6.815479 27 C 2.842029 6.699641 8.797311 4.832310 5.589227 28 C 4.878042 8.965971 10.884182 3.509087 7.921401 29 C 4.226324 7.747086 9.885337 3.508827 6.890280 30 C 5.071021 8.819090 10.875215 2.595990 7.952592 31 C 6.474973 9.978695 12.060578 1.158044 9.282775 32 H 3.328704 4.933722 5.913554 10.941294 2.140817 33 H 3.035358 2.721088 4.204859 9.489677 2.159667 34 H 3.997069 3.302526 3.914461 11.067847 2.200609 35 H 2.751842 5.337168 7.093666 9.272193 2.809909 36 H 4.032467 5.492052 6.787180 11.025304 2.769113 37 H 3.215191 6.409157 7.848761 10.085260 3.494348 38 H 3.798360 2.055042 4.152646 9.742031 1.936747 39 H 5.212522 3.576126 4.907202 11.446002 2.725015 40 H 7.583196 5.776616 5.184803 15.052147 4.715175 41 H 7.523304 5.202402 5.604488 13.909101 4.717944 42 H 6.401405 3.226317 2.155155 13.074468 3.916606 43 H 3.358685 7.324004 8.676283 7.724986 5.770630 44 H 7.265865 2.101910 2.150981 12.362308 4.910845 45 H 4.092485 8.464308 10.135963 5.635981 7.100357 46 H 2.469697 5.934463 8.094047 5.651556 4.806106 47 H 5.842808 9.922865 11.778932 3.488853 8.902485 48 H 4.861616 7.895612 10.096761 3.487798 7.224786 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840993 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424879 5.880402 4.269852 2.216357 19 C 4.441316 4.372700 2.449605 4.854395 5.829367 20 C 4.723045 4.816339 2.436794 4.643026 6.144894 21 C 4.797912 2.527950 3.431171 6.002973 5.393878 22 C 3.914111 4.506002 6.162178 4.777051 2.434731 23 C 5.056832 5.074229 2.788956 5.162053 6.512681 24 C 4.940031 5.572431 7.019642 5.312294 3.585314 25 C 5.598240 3.473840 4.010421 6.515944 6.180156 26 C 6.159277 6.717862 8.317079 6.569270 4.720263 27 C 5.225170 5.824395 7.024720 5.364580 4.127698 28 C 7.354380 7.857392 9.422425 7.643488 5.971431 29 C 6.588548 7.106101 8.298948 6.631603 5.513344 30 C 7.537472 8.025572 9.413560 7.669330 6.301404 31 C 8.921389 9.363534 10.722140 8.981331 7.721544 32 H 1.095004 2.806621 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189653 2.642380 34 H 2.721651 1.089879 2.897612 4.203669 3.033278 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170087 4.239850 2.691132 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766268 3.750236 39 H 3.735004 3.917207 2.133553 3.577348 4.908377 40 H 5.159449 5.044433 3.426071 5.646112 6.479835 41 H 5.604013 5.735711 3.423558 5.339397 6.999063 42 H 4.942001 2.860827 3.752129 6.229919 5.528641 43 H 4.948876 5.363714 7.158855 5.825775 3.494297 44 H 6.457714 4.456933 4.797645 7.243119 7.037777 45 H 6.334174 6.888016 8.583618 6.863366 4.839160 46 H 4.580780 5.215311 6.173523 4.622953 3.727905 47 H 8.291584 8.765446 10.410258 8.612276 6.866435 48 H 7.060285 7.543227 8.550217 6.972200 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402084 4.185377 6.869800 4.129208 4.805165 22 C 6.652095 7.247073 1.368373 8.007703 8.521402 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116971 25 C 4.534242 4.153599 7.384462 5.130800 4.785968 26 C 9.125753 9.106610 2.508055 10.487240 10.473684 27 C 8.099207 7.516204 2.484381 9.395359 8.888536 28 C 10.321731 10.101006 3.778912 11.674631 11.479446 29 C 9.422694 8.687734 3.763801 10.700493 10.047368 30 C 10.454065 9.913444 4.266664 11.770855 11.286150 31 C 11.808063 11.139150 5.704594 13.109402 12.500485 32 H 2.765946 3.846525 4.315013 3.985863 4.811416 33 H 4.123114 4.471006 3.659647 5.449165 5.722611 34 H 2.942033 4.210160 4.680626 4.229906 5.209975 35 H 4.551624 3.774516 4.071402 5.567809 4.933604 36 H 3.381426 2.958686 5.335338 4.156496 3.803195 37 H 4.574519 4.589584 4.290077 5.532193 5.540494 38 H 3.962717 2.851586 4.917870 5.012652 4.165619 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335493 4.693749 7.094886 3.997520 5.204995 43 H 7.567636 8.282148 2.213683 8.914734 9.544899 44 H 5.408491 4.672902 8.125110 5.877457 5.188535 45 H 9.249193 9.498271 2.735442 10.614035 10.840226 46 H 7.330511 6.551101 2.673395 8.581739 7.912436 47 H 11.257764 11.134418 4.655195 12.619604 12.511545 48 H 9.761881 8.771616 4.633866 10.983996 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837626 0.000000 23 C 4.756595 8.826064 0.000000 24 C 7.934320 2.536681 9.768362 0.000000 25 C 2.091511 7.702228 5.217837 8.162788 0.000000 26 C 9.018152 3.022592 11.072157 1.401365 9.328212 27 C 8.100002 3.766757 9.714106 1.400856 7.980373 28 C 10.094437 4.404391 12.174930 2.421961 10.202327 29 C 9.280776 4.948090 10.948939 2.422024 8.981766 30 C 10.212184 5.203036 12.118497 2.791754 10.044087 31 C 11.474512 6.616788 13.395523 4.229700 11.163019 32 H 4.769773 4.230506 4.838550 5.697218 5.924846 33 H 3.245748 3.817181 6.102059 4.692269 3.888669 34 H 2.642763 4.444623 5.188141 5.971788 4.134688 35 H 6.321318 4.869951 5.694307 4.863359 6.510839 36 H 5.984571 5.798473 4.302636 6.375293 6.461715 37 H 6.875161 4.677865 5.930697 5.330838 7.535786 38 H 3.770891 5.622240 5.057092 5.622971 3.251050 39 H 4.680611 7.217162 3.372270 7.354246 4.238205 40 H 4.581331 8.524378 2.163054 9.986767 5.829421 41 H 5.641973 9.388797 2.141532 9.781214 5.300245 42 H 1.081185 6.861755 4.882269 8.273496 3.152428 43 H 7.557371 1.079922 9.796669 2.941690 8.488254 44 H 3.135850 8.551608 5.751291 8.774879 1.080504 45 H 9.162768 2.726974 11.317244 2.161991 9.694741 46 H 7.454639 4.031067 8.803285 2.146684 7.218641 47 H 10.968897 5.068209 13.169581 3.406310 11.139100 48 H 9.609942 5.890338 11.100710 3.406705 9.085922 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152495 8.075694 7.531512 8.391744 33 H 5.792474 4.971302 6.891867 6.215598 7.072692 34 H 7.002661 6.439351 8.235018 7.760612 8.567892 35 H 6.183745 4.662299 7.124165 5.845645 6.978156 36 H 7.651047 6.349296 8.708671 7.584821 8.678711 37 H 6.461495 5.534605 7.555110 6.775342 7.690718 38 H 6.961883 5.267037 7.824634 6.356962 7.560512 39 H 8.745047 6.945528 9.631514 8.025128 9.310911 40 H 11.157685 10.230732 12.393444 11.562700 12.577943 41 H 11.162467 9.422375 12.094530 10.502168 11.793660 42 H 9.287568 8.600544 10.443475 9.836012 10.691538 43 H 2.916129 4.304243 4.246808 5.302422 5.276922 44 H 9.947014 8.448472 10.720312 9.340908 10.442140 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398310 3.329254 0.000000 34 H 9.946577 2.562211 1.782545 0.000000 35 H 8.226738 3.061651 4.269411 4.699612 0.000000 36 H 9.963273 2.502437 4.747915 4.521918 1.777485 37 H 9.003319 2.488117 4.909122 4.831507 1.774753 38 H 8.740973 4.038715 2.567893 3.507069 3.450580 39 H 10.467901 4.300906 4.513771 4.670746 3.444588 40 H 13.942984 4.520701 6.127514 4.696288 6.453966 41 H 12.943879 5.785602 6.577217 6.217411 5.484791 42 H 12.000565 4.678437 3.636496 2.534680 6.707162 43 H 6.618992 5.166603 4.632091 5.206462 5.932549 44 H 11.472957 6.864985 4.778287 5.186482 7.124799 45 H 4.587357 6.825847 5.997012 7.006707 6.639189 46 H 4.600729 5.592514 4.467705 5.939464 3.821881 47 H 2.674336 8.951084 7.786591 9.075105 8.138898 48 H 2.673181 8.067925 6.701245 8.300493 6.074021 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095286 4.632514 2.390030 0.000000 40 H 4.975799 6.201101 5.988401 4.955787 0.000000 41 H 4.460375 6.230054 4.724907 2.501819 4.297649 42 H 6.205305 6.991508 4.582178 5.346300 4.212416 43 H 6.842735 5.655009 6.600562 8.272120 9.365269 44 H 7.148476 8.296886 3.768108 4.599092 6.604727 45 H 7.950819 6.661235 7.481984 9.248867 11.196664 46 H 5.533160 4.945238 4.345735 5.923627 9.468739 47 H 9.688972 8.460650 8.858908 10.691124 13.301299 48 H 7.840279 7.199053 6.449448 8.003746 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127957 0.000000 43 H 10.431171 7.512980 0.000000 44 H 5.503106 4.168857 9.340944 0.000000 45 H 11.600622 9.310427 2.267107 10.392848 0.000000 46 H 8.400488 8.022517 4.774037 7.655129 4.295394 47 H 13.147667 11.271150 4.702799 11.667580 2.461275 48 H 10.446553 10.255682 6.322296 9.330562 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731385618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000001 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000712 -0.000002895 -0.000001928 2 9 0.000000523 -0.000002424 -0.000000167 3 9 -0.000000341 0.000001272 0.000000593 4 8 -0.000000276 0.000001387 0.000000635 5 7 -0.000000048 -0.000001167 0.000003129 6 7 0.000000077 -0.000000072 -0.000001520 7 7 -0.000000402 0.000000250 0.000003912 8 7 -0.000000208 -0.000001445 0.000005152 9 7 -0.000000523 0.000002712 -0.000001070 10 6 -0.000000024 0.000000047 0.000000265 11 6 0.000000238 -0.000000464 -0.000001549 12 6 0.000000248 -0.000001466 0.000001454 13 6 -0.000000093 0.000000325 0.000000420 14 6 -0.000000050 0.000001055 -0.000002723 15 6 0.000000342 -0.000001252 -0.000001752 16 6 0.000000224 -0.000000850 0.000000162 17 6 -0.000000440 0.000001923 0.000000631 18 6 0.000000401 -0.000001009 -0.000001622 19 6 0.000000019 -0.000000610 0.000000139 20 6 -0.000000509 0.000002254 0.000000722 21 6 0.000000255 -0.000001908 0.000003994 22 6 0.000000679 -0.000002964 -0.000001996 23 6 -0.000000156 0.000000972 0.000000637 24 6 0.000000134 -0.000000299 -0.000001580 25 6 -0.000000119 0.000000254 0.000005301 26 6 0.000000307 -0.000001131 -0.000002013 27 6 -0.000000180 0.000001322 -0.000000998 28 6 0.000000196 -0.000000340 -0.000001925 29 6 -0.000000358 0.000002121 -0.000000932 30 6 -0.000000202 0.000001244 -0.000001274 31 6 -0.000000307 0.000002144 -0.000001221 32 1 0.000000378 -0.000001444 -0.000001891 33 1 0.000000214 -0.000001431 0.000001616 34 1 0.000000442 -0.000002600 0.000001032 35 1 -0.000000264 0.000001994 -0.000002406 36 1 -0.000000146 0.000001473 -0.000002712 37 1 0.000000113 0.000000651 -0.000004026 38 1 -0.000000427 0.000001549 0.000001884 39 1 -0.000000652 0.000002911 0.000000815 40 1 0.000000338 -0.000001600 0.000000062 41 1 -0.000000756 0.000003483 0.000000989 42 1 0.000000404 -0.000003167 0.000003432 43 1 0.000000883 -0.000003776 -0.000002060 44 1 -0.000000614 0.000001031 0.000006214 45 1 0.000000638 -0.000002402 -0.000002399 46 1 -0.000000351 0.000001967 -0.000000755 47 1 0.000000331 -0.000001003 -0.000002166 48 1 -0.000000649 0.000003378 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000043 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 16 17 18 47 DE= 1.27D-11 DEPred=-2.77D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00085 0.00271 0.00299 0.00461 0.00571 Eigenvalues --- 0.00836 0.00930 0.01288 0.01460 0.01483 Eigenvalues --- 0.01555 0.01837 0.01959 0.02089 0.02107 Eigenvalues --- 0.02149 0.02153 0.02186 0.02191 0.02193 Eigenvalues --- 0.02202 0.02210 0.02220 0.02225 0.02239 Eigenvalues --- 0.02272 0.02277 0.02283 0.02311 0.02473 Eigenvalues --- 0.02502 0.02630 0.02780 0.02823 0.04054 Eigenvalues --- 0.04882 0.05126 0.05278 0.05637 0.05691 Eigenvalues --- 0.05719 0.05825 0.06729 0.07015 0.07089 Eigenvalues --- 0.07784 0.08437 0.08764 0.09238 0.12359 Eigenvalues --- 0.14139 0.15066 0.15653 0.15950 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16032 0.16051 0.16092 0.16262 0.17200 Eigenvalues --- 0.17439 0.19661 0.20370 0.21218 0.22103 Eigenvalues --- 0.22486 0.22748 0.23144 0.23741 0.24055 Eigenvalues --- 0.24235 0.24452 0.24897 0.24997 0.25123 Eigenvalues --- 0.25403 0.25910 0.25968 0.26981 0.27829 Eigenvalues --- 0.28428 0.29212 0.29745 0.30754 0.31608 Eigenvalues --- 0.32653 0.33725 0.34013 0.34079 0.34560 Eigenvalues --- 0.34572 0.34627 0.34958 0.34972 0.35119 Eigenvalues --- 0.35478 0.35498 0.35536 0.35610 0.35654 Eigenvalues --- 0.35670 0.35727 0.35908 0.36180 0.36409 Eigenvalues --- 0.36995 0.40005 0.40646 0.42062 0.42476 Eigenvalues --- 0.42964 0.43443 0.44308 0.45873 0.46034 Eigenvalues --- 0.46588 0.46772 0.47259 0.47549 0.47669 Eigenvalues --- 0.48018 0.49121 0.49486 0.50275 0.52395 Eigenvalues --- 0.52877 0.53282 0.54979 0.56578 0.60330 Eigenvalues --- 0.63595 0.65952 1.29740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.63131590D-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: 0.64629 0.35371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.060712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550704 2.613046 2 9 0 -3.555458 -0.924289 1.740451 3 9 0 -6.938800 -0.986706 -1.491136 4 8 0 -0.783505 0.306815 -1.221870 5 7 0 -2.203784 2.004647 0.784488 6 7 0 1.569205 -1.036962 0.238664 7 7 0 -1.994671 2.742602 -0.325305 8 7 0 -3.829723 3.466292 0.764821 9 7 0 8.696819 0.780404 -1.731144 10 6 0 -1.506664 -0.179498 -0.116717 11 6 0 -0.867567 -1.537871 0.290943 12 6 0 -1.387736 0.834058 1.046905 13 6 0 -2.976277 -0.397512 -0.489790 14 6 0 -0.783453 -2.491127 -0.903815 15 6 0 0.498720 -1.349546 0.899588 16 6 0 -3.934629 -0.764332 0.453196 17 6 0 -3.420328 -0.237586 -1.803043 18 6 0 2.669097 -0.932663 1.066648 19 6 0 -5.270064 -0.968426 0.152988 20 6 0 -4.752100 -0.433363 -2.158062 21 6 0 -3.306605 2.438581 1.412940 22 6 0 2.416188 -1.173739 2.389662 23 6 0 -5.651865 -0.795513 -1.168834 24 6 0 3.973883 -0.574165 0.479466 25 6 0 -2.993499 3.608021 -0.292578 26 6 0 5.158059 -0.666360 1.223139 27 6 0 4.034259 -0.132035 -0.848417 28 6 0 6.375313 -0.316827 0.660589 29 6 0 5.247069 0.218507 -1.422341 30 6 0 6.420957 0.127785 -0.666388 31 6 0 7.681618 0.489271 -1.256094 32 1 0 -1.519499 -1.969447 1.057599 33 1 0 -0.343404 1.144269 1.131734 34 1 0 -1.718783 0.407351 1.993566 35 1 0 -0.125090 -2.073236 -1.666104 36 1 0 -1.773497 -2.650967 -1.336813 37 1 0 -0.383534 -3.455383 -0.583226 38 1 0 -1.026491 1.241695 -1.341721 39 1 0 -2.695112 0.039266 -2.559142 40 1 0 -5.980300 -1.248893 0.920515 41 1 0 -5.093703 -0.310228 -3.178588 42 1 0 -3.674659 1.985520 2.323013 43 1 0 3.095478 -1.143392 3.228635 44 1 0 -3.115061 4.364804 -1.054150 45 1 0 5.135327 -1.024890 2.246413 46 1 0 3.117396 -0.064884 -1.421932 47 1 0 7.289521 -0.391369 1.238462 48 1 0 5.290738 0.562841 -2.449484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531293 4.239657 6.295503 0.000000 5 N 4.975458 3.364455 6.045414 2.987524 0.000000 6 N 2.561247 5.341370 8.682216 3.078009 4.876961 7 N 5.885792 4.488819 6.301691 2.864230 1.349055 8 N 7.044974 4.506027 5.880892 4.817539 2.186429 9 N 9.345262 12.848201 15.736990 9.505798 11.253903 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569770 2.876075 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138977 6.363688 2.815961 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219563 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260924 9.942679 4.323665 5.696698 19 C 6.536529 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593082 21 C 5.820148 3.387933 5.775733 4.225244 1.341441 22 C 1.715290 6.012010 10.129727 5.047102 5.832911 23 C 7.480432 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642228 11.096851 5.128685 6.701259 25 C 7.009096 4.999084 6.173610 4.079905 2.086751 26 C 4.698521 8.732670 12.401771 6.498255 7.843687 27 C 4.972873 8.058146 11.025042 4.852103 6.793008 28 C 6.073786 10.007764 13.503491 7.428408 8.888503 29 C 6.290302 9.423042 12.245516 6.034551 7.973430 30 C 6.755979 10.316424 13.431508 7.228063 8.945044 31 C 8.189680 11.715345 14.696610 8.467158 10.206934 32 H 2.789427 2.388257 6.068826 3.304396 4.041813 33 H 3.266472 3.868690 7.410786 2.536626 2.078904 34 H 3.217336 2.282698 6.429239 3.350206 2.061176 35 H 4.400418 4.969117 6.902015 2.509082 5.191868 36 H 4.818660 3.953018 5.428990 3.121181 5.134180 37 H 3.891867 4.676218 7.063298 3.836922 5.915731 38 H 5.159593 4.537284 6.320086 0.973348 2.547328 39 H 6.418895 4.489447 4.494679 2.348217 3.909475 40 H 6.953983 2.580216 2.608357 5.832385 4.986592 41 H 8.325984 5.190396 2.590270 4.773604 5.423675 42 H 5.677657 2.969946 5.834079 4.872681 2.128590 43 H 2.451437 6.818919 11.089974 6.079194 6.630700 44 H 7.964967 5.998187 6.591706 4.683114 3.127517 45 H 4.424200 8.706082 12.639433 6.988204 8.073281 46 H 4.904728 7.434126 10.098595 3.923673 6.120964 47 H 6.774717 10.869664 14.500009 8.468438 9.801521 48 H 7.116440 9.900621 12.364510 6.202339 8.288862 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960592 13.052130 0.000000 10 C 3.212866 2.969905 4.411973 10.374915 0.000000 11 C 2.488272 4.469069 5.834430 10.046926 1.555573 12 C 3.591305 2.427730 3.601601 10.460339 1.547726 13 C 4.647682 3.294074 4.151072 11.797865 1.531821 14 C 2.992466 5.403114 6.896010 10.062950 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534452 16 C 5.514756 4.082657 4.243383 12.911663 2.561610 17 C 5.450047 3.619078 4.525510 12.160047 2.551310 18 C 1.380652 6.098840 7.853443 6.862629 4.405064 19 C 6.840149 4.972795 4.702728 14.201485 3.854650 20 C 6.787306 4.587936 4.959973 13.510326 3.842446 21 C 6.101790 2.198885 1.322839 12.518666 3.526185 22 C 2.315789 6.493416 7.948673 7.761832 4.760170 23 C 7.360924 5.157990 5.022171 14.445915 4.320777 24 C 2.460618 6.875481 8.792212 5.387744 5.526987 25 C 6.532714 1.321998 1.355526 12.113151 4.072703 26 C 3.739841 8.073429 9.902985 4.831535 6.815481 27 C 2.842029 6.699640 8.797312 4.832310 5.589227 28 C 4.878042 8.965976 10.884191 3.509087 7.921403 29 C 4.226325 7.747086 9.885339 3.508827 6.890280 30 C 5.071021 8.819094 10.875221 2.595990 7.952593 31 C 6.474973 9.978699 12.060585 1.158044 9.282777 32 H 3.328704 4.933723 5.913554 10.941294 2.140817 33 H 3.035361 2.721088 4.204859 9.489684 2.159667 34 H 3.997072 3.302526 3.914461 11.067854 2.200609 35 H 2.751843 5.337169 7.093664 9.272193 2.809909 36 H 4.032468 5.492053 6.787178 11.025304 2.769113 37 H 3.215191 6.409158 7.848760 10.085258 3.494348 38 H 3.798358 2.055042 4.152645 9.742033 1.936747 39 H 5.212522 3.576125 4.907197 11.446002 2.725015 40 H 7.583196 5.776620 5.184804 15.052148 4.715175 41 H 7.523303 5.202403 5.604483 13.909101 4.717944 42 H 6.401407 3.226317 2.155155 13.074478 3.916605 43 H 3.358685 7.324006 8.676288 7.724986 5.770631 44 H 7.265865 2.101910 2.150981 12.362312 4.910846 45 H 4.092484 8.464314 10.135973 5.635981 7.100360 46 H 2.469698 5.934459 8.094045 5.651556 4.806106 47 H 5.842808 9.922871 11.778942 3.488853 8.902487 48 H 4.861616 7.895612 10.096761 3.487799 7.224786 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424883 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829368 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797911 2.527950 3.431169 6.002972 5.393879 22 C 3.914111 4.506005 6.162179 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162051 6.512681 24 C 4.940031 5.572436 7.019643 5.312293 3.585314 25 C 5.598240 3.473840 4.010422 6.515944 6.180156 26 C 6.159277 6.717868 8.317080 6.569268 4.720262 27 C 5.225171 5.824398 7.024720 5.364581 4.127698 28 C 7.354379 7.857398 9.422426 7.643486 5.971430 29 C 6.588548 7.106104 8.298948 6.631605 5.513344 30 C 7.537472 8.025577 9.413561 7.669329 6.301404 31 C 8.921389 9.363539 10.722141 8.981330 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189654 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170087 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735005 3.917206 2.133553 3.577350 4.908378 40 H 5.159448 5.044433 3.426071 5.646108 6.479835 41 H 5.604014 5.735711 3.423558 5.339397 6.999064 42 H 4.942000 2.860827 3.752125 6.229917 5.528643 43 H 4.948876 5.363717 7.158856 5.825774 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334173 6.888022 8.583619 6.863362 4.839159 46 H 4.580781 5.215311 6.173522 4.622956 3.727905 47 H 8.291583 8.765453 10.410259 8.612273 6.866435 48 H 7.060286 7.543229 8.550217 6.972202 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383896 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402084 4.185373 6.869805 4.129207 4.805161 22 C 6.652096 7.247074 1.368373 8.007705 8.521402 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258109 9.116971 25 C 4.534245 4.153599 7.384464 5.130804 4.785968 26 C 9.125754 9.106611 2.508055 10.487241 10.473684 27 C 8.099207 7.516203 2.484381 9.395359 8.888535 28 C 10.321733 10.101007 3.778912 11.674632 11.479446 29 C 9.422695 8.687734 3.763801 10.700493 10.047367 30 C 10.454066 9.913445 4.266664 11.770855 11.286150 31 C 11.808064 11.139150 5.704594 13.109403 12.500485 32 H 2.765946 3.846526 4.315013 3.985863 4.811417 33 H 4.123113 4.471006 3.659651 5.449165 5.722611 34 H 2.942032 4.210158 4.680631 4.229904 5.209973 35 H 4.551621 3.774514 4.071403 5.567806 4.933602 36 H 3.381422 2.958687 5.335338 4.156492 3.803195 37 H 4.574516 4.589584 4.290076 5.532191 5.540494 38 H 3.962718 2.851587 4.917870 5.012654 4.165620 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335489 4.693743 7.094891 3.997515 5.204989 43 H 7.567638 8.282149 2.213683 8.914736 9.544900 44 H 5.408495 4.672902 8.125111 5.877462 5.188537 45 H 9.249195 9.498272 2.735441 10.614036 10.840226 46 H 7.330511 6.551100 2.673395 8.581739 7.912435 47 H 11.257766 11.134418 4.655195 12.619605 12.511546 48 H 9.761881 8.771615 4.633866 10.983996 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837631 0.000000 23 C 4.756592 8.826065 0.000000 24 C 7.934325 2.536681 9.768363 0.000000 25 C 2.091511 7.702230 5.217839 8.162790 0.000000 26 C 9.018161 3.022593 11.072158 1.401365 9.328217 27 C 8.100005 3.766757 9.714106 1.400856 7.980373 28 C 10.094446 4.404391 12.174930 2.421961 10.202333 29 C 9.280780 4.948090 10.948939 2.422024 8.981766 30 C 10.212191 5.203036 12.118497 2.791754 10.044091 31 C 11.474519 6.616788 13.395523 4.229700 11.163023 32 H 4.769772 4.230505 4.838550 5.697218 5.924846 33 H 3.245748 3.817183 6.102059 4.692274 3.888669 34 H 2.642763 4.444628 5.188139 5.971793 4.134688 35 H 6.321316 4.869952 5.694304 4.863359 6.510839 36 H 5.984568 5.798472 4.302634 6.375293 6.461715 37 H 6.875160 4.677864 5.930696 5.330836 7.535786 38 H 3.770890 5.622239 5.057093 5.622971 3.251050 39 H 4.680606 7.217162 3.372270 7.354246 4.238203 40 H 4.581331 8.524379 2.163054 9.986768 5.829425 41 H 5.641968 9.388798 2.141532 9.781214 5.300244 42 H 1.081185 6.861762 4.882262 8.273502 3.152428 43 H 7.557377 1.079922 9.796671 2.941690 8.488257 44 H 3.135850 8.551609 5.751295 8.774880 1.080504 45 H 9.162779 2.726974 11.317245 2.161991 9.694749 46 H 7.454638 4.031066 8.803284 2.146684 7.218637 47 H 10.968908 5.068209 13.169582 3.406310 11.139107 48 H 9.609944 5.890338 11.100709 3.406705 9.085920 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152496 8.075693 7.531512 8.391743 33 H 5.792481 4.971306 6.891875 6.215603 7.072699 34 H 7.002669 6.439355 8.235026 7.760616 8.567898 35 H 6.183744 4.662301 7.124164 5.845647 6.978156 36 H 7.651045 6.349297 8.708670 7.584823 8.678711 37 H 6.461490 5.534606 7.555106 6.775342 7.690716 38 H 6.961885 5.267036 7.824636 6.356962 7.560513 39 H 8.745048 6.945527 9.631515 8.025128 9.310912 40 H 11.157686 10.230732 12.393445 11.562700 12.577944 41 H 11.162467 9.422374 12.094530 10.502168 11.793660 42 H 9.287578 8.600547 10.443485 9.836017 10.691546 43 H 2.916130 4.304243 4.246809 5.302422 5.276922 44 H 9.947019 8.448471 10.720317 9.340908 10.442143 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398317 3.329252 0.000000 34 H 9.946584 2.562209 1.782545 0.000000 35 H 8.226738 3.061651 4.269414 4.699612 0.000000 36 H 9.963273 2.502437 4.747915 4.521916 1.777485 37 H 9.003317 2.488117 4.909123 4.831507 1.774753 38 H 8.740974 4.038715 2.567894 3.507069 3.450581 39 H 10.467901 4.300908 4.513771 4.670745 3.444589 40 H 13.942985 4.520701 6.127514 4.696286 6.453962 41 H 12.943879 5.785604 6.577217 6.217409 5.484790 42 H 12.000574 4.678435 3.636497 2.534680 6.707160 43 H 6.618992 5.166602 4.632094 5.206468 5.932549 44 H 11.472960 6.864986 4.778286 5.186482 7.124799 45 H 4.587357 6.825846 5.997020 7.006716 6.639187 46 H 4.600729 5.592515 4.467706 5.939466 3.821886 47 H 2.674336 8.951083 7.786599 9.075113 8.138896 48 H 2.673181 8.067926 6.701249 8.300497 6.074024 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095289 4.632516 2.390031 0.000000 40 H 4.975794 6.201098 5.988402 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205300 6.991506 4.582177 5.346294 4.212412 43 H 6.842734 5.655008 6.600562 8.272120 9.365270 44 H 7.148477 8.296886 3.768107 4.599091 6.604732 45 H 7.950816 6.661229 7.481985 9.248868 11.196666 46 H 5.533164 4.945242 4.345731 5.923626 9.468738 47 H 9.688969 8.460645 8.858910 10.691124 13.301300 48 H 7.840281 7.199055 6.449446 8.003746 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127949 0.000000 43 H 10.431172 7.512989 0.000000 44 H 5.503106 4.168857 9.340946 0.000000 45 H 11.600622 9.310439 2.267109 10.392854 0.000000 46 H 8.400487 8.022517 4.774037 7.655124 4.295394 47 H 13.147667 11.271162 4.702800 11.667587 2.461274 48 H 10.446552 10.255685 6.322296 9.330559 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730350442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3411. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3411. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3442 3135. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 -0.000003040 -0.000001951 2 9 0.000000502 -0.000002409 -0.000000153 3 9 -0.000000279 0.000001282 0.000000621 4 8 -0.000000313 0.000001395 0.000000661 5 7 0.000000110 -0.000001136 0.000003082 6 7 0.000000242 -0.000000105 -0.000001561 7 7 -0.000000389 0.000000191 0.000003919 8 7 -0.000000129 -0.000001245 0.000005221 9 7 -0.000000475 0.000002766 -0.000001092 10 6 0.000000014 0.000000018 0.000000278 11 6 0.000000173 -0.000000458 -0.000001589 12 6 0.000000170 -0.000001414 0.000001478 13 6 -0.000000061 0.000000353 0.000000357 14 6 -0.000000040 0.000001013 -0.000002754 15 6 0.000000251 -0.000001210 -0.000001625 16 6 0.000000106 -0.000000898 0.000000202 17 6 -0.000000447 0.000001926 0.000000615 18 6 0.000000363 -0.000001085 -0.000001650 19 6 0.000000110 -0.000000593 0.000000200 20 6 -0.000000536 0.000002243 0.000000768 21 6 0.000000186 -0.000001997 0.000003947 22 6 0.000000702 -0.000002834 -0.000002007 23 6 -0.000000215 0.000000985 0.000000528 24 6 0.000000125 -0.000000304 -0.000001588 25 6 -0.000000266 0.000000150 0.000005297 26 6 0.000000289 -0.000001122 -0.000002005 27 6 -0.000000202 0.000001287 -0.000000991 28 6 0.000000195 -0.000000345 -0.000001822 29 6 -0.000000397 0.000002102 -0.000000937 30 6 -0.000000167 0.000001285 -0.000001334 31 6 -0.000000355 0.000002080 -0.000001190 32 1 0.000000403 -0.000001428 -0.000001917 33 1 0.000000204 -0.000001436 0.000001587 34 1 0.000000465 -0.000002597 0.000001035 35 1 -0.000000251 0.000002010 -0.000002401 36 1 -0.000000134 0.000001477 -0.000002698 37 1 0.000000115 0.000000661 -0.000004019 38 1 -0.000000435 0.000001544 0.000001882 39 1 -0.000000627 0.000002898 0.000000817 40 1 0.000000324 -0.000001592 0.000000053 41 1 -0.000000757 0.000003476 0.000000986 42 1 0.000000420 -0.000003138 0.000003463 43 1 0.000000868 -0.000003746 -0.000002071 44 1 -0.000000601 0.000001026 0.000006209 45 1 0.000000637 -0.000002374 -0.000002411 46 1 -0.000000334 0.000001945 -0.000000750 47 1 0.000000339 -0.000000974 -0.000002169 48 1 -0.000000642 0.000003366 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001705 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 0.000000025 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 16 17 18 48 DE= -2.36D-11 DEPred=-4.06D-12 R= 5.82D+00 Trust test= 5.82D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00078 0.00265 0.00401 0.00471 0.00555 Eigenvalues --- 0.00816 0.00935 0.01324 0.01450 0.01480 Eigenvalues --- 0.01557 0.01838 0.01945 0.02090 0.02107 Eigenvalues --- 0.02148 0.02153 0.02186 0.02187 0.02194 Eigenvalues --- 0.02202 0.02211 0.02216 0.02228 0.02238 Eigenvalues --- 0.02272 0.02278 0.02283 0.02311 0.02462 Eigenvalues --- 0.02501 0.02556 0.02779 0.02810 0.04055 Eigenvalues --- 0.04874 0.05114 0.05283 0.05637 0.05695 Eigenvalues --- 0.05721 0.05816 0.06732 0.07030 0.07081 Eigenvalues --- 0.07776 0.08458 0.08766 0.09243 0.12406 Eigenvalues --- 0.14259 0.15046 0.15628 0.15955 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16010 Eigenvalues --- 0.16030 0.16047 0.16092 0.16264 0.17194 Eigenvalues --- 0.17525 0.19682 0.20339 0.21132 0.22111 Eigenvalues --- 0.22493 0.22749 0.23172 0.23785 0.24086 Eigenvalues --- 0.24242 0.24462 0.24893 0.24994 0.25110 Eigenvalues --- 0.25407 0.25928 0.26009 0.27035 0.27894 Eigenvalues --- 0.28418 0.29189 0.29706 0.30772 0.31628 Eigenvalues --- 0.32664 0.33676 0.34033 0.34076 0.34564 Eigenvalues --- 0.34571 0.34636 0.34950 0.34963 0.35161 Eigenvalues --- 0.35478 0.35498 0.35547 0.35626 0.35655 Eigenvalues --- 0.35672 0.35746 0.35911 0.36180 0.36416 Eigenvalues --- 0.37055 0.40045 0.40872 0.42048 0.42508 Eigenvalues --- 0.42945 0.43419 0.44290 0.46031 0.46062 Eigenvalues --- 0.46568 0.46784 0.47323 0.47557 0.47667 Eigenvalues --- 0.48034 0.49296 0.49509 0.50387 0.52382 Eigenvalues --- 0.52877 0.53315 0.55004 0.56565 0.60315 Eigenvalues --- 0.63456 0.66005 1.29788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.18025407D-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= 7.83568418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 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2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00344 A46 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 -0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90007 0.00000 0.00000 -0.00000 -0.00000 -2.90007 D6 -0.82120 -0.00000 0.00000 -0.00000 -0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 -0.00000 -0.00000 1.30089 D8 3.02895 0.00000 0.00000 -0.00001 -0.00001 3.02895 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00000 0.00000 -1.01990 D11 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0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92873 D31 1.22458 0.00000 0.00000 0.00000 0.00000 1.22458 D32 -3.00909 -0.00000 0.00000 0.00000 0.00000 -3.00909 D33 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99481 D34 -0.84150 0.00000 0.00000 0.00000 0.00000 -0.84150 D35 1.20801 0.00000 0.00000 0.00000 0.00000 1.20801 D36 1.16521 0.00000 0.00000 0.00000 0.00000 1.16521 D37 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96466 D38 -0.91515 -0.00000 0.00000 0.00000 0.00000 -0.91515 D39 1.29056 0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 0.00000 0.00000 0.00000 0.00000 -0.78986 D41 -2.90113 0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 -0.00000 0.00000 0.00000 0.00000 -2.94487 D43 1.25788 -0.00000 0.00000 0.00000 0.00000 1.25789 D44 -0.85338 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 0.00000 0.00000 0.00000 0.00000 -0.83208 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25941 0.00000 0.00000 0.00000 0.00000 1.25941 D48 -3.04262 0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00000 0.00000 0.10022 D50 1.18224 -0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95809 -0.00000 0.00000 0.00000 0.00000 -1.95809 D52 -0.93657 0.00000 0.00000 0.00000 0.00000 -0.93656 D53 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10613 -0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 -0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06298 0.00000 0.00000 -0.00000 -0.00000 -1.06298 D58 3.11906 0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 0.00000 0.00000 -0.00000 -0.00000 1.05321 D62 -1.03913 -0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86191 -0.00000 0.00000 -0.00001 -0.00001 1.86190 D64 -1.28298 0.00000 0.00000 -0.00000 -0.00000 -1.28299 D65 -2.25666 -0.00000 0.00000 -0.00001 -0.00001 -2.25667 D66 0.88163 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0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95712 -0.00000 0.00000 -0.00005 -0.00005 -2.95717 D90 0.18454 -0.00000 0.00000 -0.00005 -0.00005 0.18449 D91 0.19263 -0.00000 0.00000 -0.00005 -0.00005 0.19258 D92 -2.94889 -0.00000 0.00000 -0.00005 -0.00005 -2.94894 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 0.00000 0.00000 -0.00000 -0.00000 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D105 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 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 0.000033 0.000004 NO Predicted change in Energy=-6.546700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757806 -1.550709 2.613039 2 9 0 -3.555457 -0.924292 1.740447 3 9 0 -6.938801 -0.986689 -1.491138 4 8 0 -0.783504 0.306822 -1.221869 5 7 0 -2.203781 2.004642 0.784503 6 7 0 1.569205 -1.036966 0.238659 7 7 0 -1.994673 2.742603 -0.325287 8 7 0 -3.829728 3.466279 0.764843 9 7 0 8.696821 0.780401 -1.731143 10 6 0 -1.506663 -0.179498 -0.116718 11 6 0 -0.867567 -1.537873 0.290932 12 6 0 -1.387731 0.834052 1.046910 13 6 0 -2.976276 -0.397507 -0.489791 14 6 0 -0.783452 -2.491121 -0.903832 15 6 0 0.498719 -1.349552 0.899580 16 6 0 -3.934628 -0.764329 0.453194 17 6 0 -3.420328 -0.237575 -1.803044 18 6 0 2.669096 -0.932666 1.066645 19 6 0 -5.270064 -0.968419 0.152985 20 6 0 -4.752100 -0.433348 -2.158062 21 6 0 -3.306604 2.438567 1.412957 22 6 0 2.416184 -1.173743 2.389658 23 6 0 -5.651865 -0.795500 -1.168835 24 6 0 3.973882 -0.574167 0.479465 25 6 0 -2.993505 3.608018 -0.292555 26 6 0 5.158051 -0.666303 1.223158 27 6 0 4.034267 -0.132097 -0.848438 28 6 0 6.375305 -0.316770 0.660608 29 6 0 5.247078 0.218443 -1.422362 30 6 0 6.420958 0.127781 -0.666389 31 6 0 7.681619 0.489267 -1.256094 32 1 0 -1.519500 -1.969454 1.057585 33 1 0 -0.343399 1.144262 1.131735 34 1 0 -1.718773 0.407340 1.993570 35 1 0 -0.125088 -2.073224 -1.666118 36 1 0 -1.773496 -2.650958 -1.336831 37 1 0 -0.383533 -3.455379 -0.583249 38 1 0 -1.026492 1.241702 -1.341715 39 1 0 -2.695112 0.039278 -2.559143 40 1 0 -5.980300 -1.248888 0.920512 41 1 0 -5.093703 -0.310209 -3.178588 42 1 0 -3.674655 1.985501 2.323029 43 1 0 3.095472 -1.143400 3.228632 44 1 0 -3.115071 4.364803 -1.054124 45 1 0 5.135312 -1.024782 2.246450 46 1 0 3.117411 -0.064992 -1.421968 47 1 0 7.289507 -0.391264 1.238497 48 1 0 5.290754 0.562729 -2.449521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531289 4.239656 6.295503 0.000000 5 N 4.975445 3.364448 6.045413 2.987525 0.000000 6 N 2.561246 5.341370 8.682217 3.078010 4.876961 7 N 5.885782 4.488811 6.301685 2.864231 1.349055 8 N 7.044960 4.506012 5.880877 4.817538 2.186430 9 N 9.345263 12.848200 15.736991 9.505798 11.253904 10 C 3.802580 2.863798 5.661158 1.407417 2.463460 11 C 2.834464 3.114857 6.351335 2.387160 3.818179 12 C 3.569758 2.876074 6.369549 2.406329 1.450887 13 C 4.990070 2.363666 4.129338 2.416664 2.826817 14 C 3.953257 4.138983 6.363691 2.815960 5.007963 15 C 1.744572 4.162241 7.820735 2.981311 4.308986 16 C 5.225157 1.351436 3.585376 3.725961 3.282194 17 C 6.219559 3.611948 3.610832 2.754446 3.633583 18 C 2.535023 6.260922 9.942678 4.323664 5.696693 19 C 6.536524 2.337062 2.342681 4.862683 4.317407 20 C 7.373668 4.107476 2.352155 4.144160 4.593084 21 C 5.820133 3.387919 5.775725 4.225243 1.341442 22 C 1.715290 6.012005 10.129724 5.047098 5.832900 23 C 7.480428 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642226 11.096851 5.128684 6.701255 25 C 7.009085 4.999072 6.173596 4.079904 2.086752 26 C 4.698521 8.732661 12.401769 6.498246 7.843655 27 C 4.972875 8.058153 11.025045 4.852115 6.793040 28 C 6.073786 10.007756 13.503489 7.428400 8.888476 29 C 6.290303 9.423048 12.245518 6.034561 7.973459 30 C 6.755980 10.316423 13.431508 7.228063 8.945044 31 C 8.189681 11.715344 14.696611 8.467158 10.206935 32 H 2.789428 2.388261 6.068825 3.304395 4.041813 33 H 3.266464 3.868690 7.410785 2.536622 2.078904 34 H 3.217319 2.282701 6.429245 3.350205 2.061176 35 H 4.400422 4.969121 6.902018 2.509081 5.191868 36 H 4.818663 3.953025 5.428994 3.121180 5.134181 37 H 3.891874 4.676224 7.063301 3.836921 5.915731 38 H 5.159589 4.537281 6.320083 0.973348 2.547330 39 H 6.418891 4.489447 4.494679 2.348217 3.909480 40 H 6.953979 2.580217 2.608356 5.832385 4.986587 41 H 8.325981 5.190396 2.590270 4.773604 5.423678 42 H 5.677640 2.969933 5.834074 4.872680 2.128590 43 H 2.451436 6.818912 11.089969 6.079191 6.630687 44 H 7.964957 5.998174 6.591689 4.683114 3.127517 45 H 4.424200 8.706067 12.639431 6.988189 8.073226 46 H 4.904730 7.434141 10.098600 3.923701 6.121028 47 H 6.774716 10.869651 14.500006 8.468425 9.801478 48 H 7.116442 9.900632 12.364514 6.202357 8.288912 6 7 8 9 10 6 N 0.000000 7 N 5.225362 0.000000 8 N 7.050147 2.253778 0.000000 9 N 7.614844 10.960598 13.052138 0.000000 10 C 3.212866 2.969904 4.411969 10.374915 0.000000 11 C 2.488272 4.469069 5.834426 10.046925 1.555573 12 C 3.591303 2.427730 3.601601 10.460337 1.547727 13 C 4.647682 3.294070 4.151064 11.797865 1.531821 14 C 2.992465 5.403114 6.896005 10.062946 2.546799 15 C 1.296329 4.946013 6.476560 8.869401 2.534452 16 C 5.514757 4.082650 4.243368 12.911662 2.561610 17 C 5.450047 3.619077 4.525504 12.160047 2.551309 18 C 1.380652 6.098838 7.853439 6.862630 4.405062 19 C 6.840149 4.972788 4.702711 14.201485 3.854650 20 C 6.787307 4.587934 4.959964 13.510327 3.842446 21 C 6.101789 2.198885 1.322839 12.518670 3.526182 22 C 2.315789 6.493409 7.948663 7.761834 4.760165 23 C 7.360924 5.157985 5.022157 14.445915 4.320777 24 C 2.460618 6.875482 8.792211 5.387744 5.526986 25 C 6.532716 1.321998 1.355526 12.113160 4.072700 26 C 3.739845 8.073400 9.902951 4.831536 6.815472 27 C 2.842024 6.699680 8.797352 4.832310 5.589237 28 C 4.878044 8.965951 10.884163 3.509087 7.921395 29 C 4.226321 7.747123 9.885378 3.508827 6.890289 30 C 5.071021 8.819098 10.875227 2.595990 7.952593 31 C 6.474973 9.978705 12.060592 1.158044 9.282777 32 H 3.328704 4.933722 5.913548 10.941294 2.140816 33 H 3.035358 2.721087 4.204861 9.489681 2.159666 34 H 3.997066 3.302526 3.914461 11.067848 2.200610 35 H 2.751842 5.337169 7.093661 9.272189 2.809909 36 H 4.032467 5.492053 6.787173 11.025300 2.769114 37 H 3.215189 6.409157 7.848755 10.085252 3.494348 38 H 3.798362 2.055044 4.152645 9.742036 1.936747 39 H 5.212523 3.576128 4.907196 11.446002 2.725016 40 H 7.583197 5.776612 5.184785 15.052148 4.715175 41 H 7.523304 5.202401 5.604476 13.909101 4.717944 42 H 6.401404 3.226317 2.155155 13.074478 3.916602 43 H 3.358684 7.323998 8.676277 7.724991 5.770626 44 H 7.265868 2.101910 2.150981 12.362325 4.910843 45 H 4.092492 8.464261 10.135912 5.635980 7.100345 46 H 2.469688 5.934535 8.094119 5.651556 4.806127 47 H 5.842812 9.922829 11.778895 3.488853 8.902474 48 H 4.861611 7.895674 10.096827 3.487799 7.224801 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507533 2.889382 3.861649 2.489867 0.000000 16 C 3.167265 3.064964 1.393635 3.840995 4.494031 17 C 3.548534 3.660884 1.395490 3.583317 4.888721 18 C 3.670966 4.424876 5.880401 4.269853 2.216357 19 C 4.441316 4.372700 2.449605 4.854397 5.829367 20 C 4.723044 4.816340 2.436794 4.643026 6.144893 21 C 4.797908 2.527950 3.431164 6.002969 5.393875 22 C 3.914110 4.505994 6.162175 4.777053 2.434730 23 C 5.056832 5.074230 2.788956 5.162054 6.512680 24 C 4.940031 5.572430 7.019642 5.312293 3.585315 25 C 5.598237 3.473839 4.010415 6.515941 6.180155 26 C 6.159281 6.717841 8.317074 6.569285 4.720265 27 C 5.225165 5.824419 7.024727 5.364558 4.127696 28 C 7.354383 7.857376 9.422420 7.643499 5.971433 29 C 6.588543 7.106122 8.298954 6.631584 5.513342 30 C 7.537471 8.025574 9.413561 7.669326 6.301404 31 C 8.921388 9.363537 10.722141 8.981327 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189653 2.642380 34 H 2.721650 1.089879 2.897615 4.203669 3.033274 35 H 2.160537 4.172175 3.510135 1.090486 2.737818 36 H 2.170087 4.239850 2.691133 1.092347 3.443567 37 H 2.162246 4.697345 4.010191 1.092017 2.722436 38 H 3.227511 2.449939 2.685970 3.766268 3.750236 39 H 3.735004 3.917209 2.133553 3.577347 4.908377 40 H 5.159450 5.044433 3.426071 5.646114 6.479835 41 H 5.604013 5.735712 3.423558 5.339397 6.999063 42 H 4.941996 2.860827 3.752121 6.229913 5.528637 43 H 4.948876 5.363706 7.158852 5.825776 3.494297 44 H 6.457712 4.456933 4.797638 7.243116 7.037776 45 H 6.334182 6.887979 8.583609 6.863395 4.839166 46 H 4.580771 5.215357 6.173536 4.622911 3.727899 47 H 8.291588 8.765419 10.410250 8.612296 6.866438 48 H 7.060278 7.543263 8.550227 6.972169 6.151171 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767521 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402073 4.185371 6.869799 4.129196 4.805157 22 C 6.652092 7.247070 1.368373 8.007701 8.521399 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116971 25 C 4.534233 4.153593 7.384462 5.130790 4.785960 26 C 9.125747 9.106606 2.508056 10.487236 10.473682 27 C 8.099214 7.516208 2.484381 9.395364 8.888539 28 C 10.321727 10.101003 3.778912 11.674628 11.479444 29 C 9.422700 8.687738 3.763801 10.700497 10.047370 30 C 10.454066 9.913444 4.266665 11.770855 11.286150 31 C 11.808064 11.139150 5.704594 13.109403 12.500485 32 H 2.765947 3.846524 4.315014 3.985863 4.811415 33 H 4.123114 4.471006 3.659644 5.449165 5.722610 34 H 2.942037 4.210164 4.680619 4.229909 5.209979 35 H 4.551624 3.774515 4.071404 5.567810 4.933604 36 H 3.381428 2.958687 5.335339 4.156498 3.803196 37 H 4.574521 4.589584 4.290078 5.532196 5.540495 38 H 3.962715 2.851584 4.917870 5.012651 4.165618 39 H 3.355050 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335481 4.693743 7.094883 3.997507 5.204987 43 H 7.567633 8.282145 2.213684 8.914730 9.544896 44 H 5.408482 4.672895 8.125111 5.877446 5.188526 45 H 9.249185 9.498266 2.735443 10.614029 10.840223 46 H 7.330523 6.551110 2.673395 8.581748 7.912442 47 H 11.257757 11.134413 4.655195 12.619598 12.511542 48 H 9.761891 8.771623 4.633867 10.984003 10.096338 21 22 23 24 25 21 C 0.000000 22 C 6.837619 0.000000 23 C 4.756584 8.826062 0.000000 24 C 7.934322 2.536681 9.768362 0.000000 25 C 2.091511 7.702223 5.217827 8.162792 0.000000 26 C 9.018127 3.022590 11.072155 1.401365 9.328186 27 C 8.100038 3.766761 9.714110 1.400856 7.980416 28 C 10.094418 4.404390 12.174928 2.421961 10.202307 29 C 9.280811 4.948094 10.948942 2.422024 8.981808 30 C 10.212193 5.203038 12.118497 2.791754 10.044098 31 C 11.474522 6.616790 13.395523 4.229700 11.163032 32 H 4.769767 4.230506 4.838549 5.697218 5.924842 33 H 3.245750 3.817174 6.102058 4.692268 3.888670 34 H 2.642764 4.444612 5.188145 5.971783 4.134688 35 H 6.321314 4.869954 5.694307 4.863359 6.510837 36 H 5.984566 5.798474 4.302638 6.375292 6.461711 37 H 6.875157 4.677868 5.930699 5.330836 7.535783 38 H 3.770891 5.622236 5.057090 5.622973 3.251050 39 H 4.680608 7.217159 3.372270 7.354246 4.238203 40 H 4.581318 8.524376 2.163053 9.986768 5.829409 41 H 5.641966 9.388795 2.141532 9.781214 5.300238 42 H 1.081185 6.861747 4.882258 8.273497 3.152428 43 H 7.557364 1.079922 9.796666 2.941692 8.488249 44 H 3.135850 8.551603 5.751280 8.774884 1.080504 45 H 9.162720 2.726968 11.317241 2.161992 9.694691 46 H 7.454702 4.031072 8.803291 2.146683 7.218717 47 H 10.968862 5.068206 13.169577 3.406310 11.139062 48 H 9.609998 5.890343 11.100714 3.406705 9.085990 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805534 6.152490 8.075698 7.531507 8.391743 33 H 5.792448 4.971332 6.891847 6.215624 7.072695 34 H 7.002639 6.439369 8.235000 7.760628 8.567891 35 H 6.183761 4.662276 7.124177 5.845625 6.978152 36 H 7.651061 6.349276 8.708682 7.584803 8.678708 37 H 6.461517 5.534572 7.555126 6.775312 7.690712 38 H 6.961869 5.267061 7.824623 6.356984 7.560516 39 H 8.745044 6.945532 9.631512 8.025132 9.310912 40 H 11.157682 10.230737 12.393441 11.562705 12.577944 41 H 11.162465 9.422376 12.094528 10.502170 11.793660 42 H 9.287543 8.600576 10.443456 9.836044 10.691545 43 H 2.916124 4.304251 4.246807 5.302430 5.276926 44 H 9.946988 8.448518 10.720292 9.340955 10.442152 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398313 3.329255 0.000000 34 H 9.946577 2.562211 1.782545 0.000000 35 H 8.226734 3.061651 4.269410 4.699611 0.000000 36 H 9.963269 2.502437 4.747915 4.521919 1.777485 37 H 9.003312 2.488117 4.909122 4.831507 1.774753 38 H 8.740977 4.038715 2.567892 3.507070 3.450580 39 H 10.467901 4.300905 4.513770 4.670749 3.444587 40 H 13.942985 4.520702 6.127515 4.696292 6.453967 41 H 12.943879 5.785601 6.577216 6.217415 5.484790 42 H 12.000574 4.678430 3.636499 2.534681 6.707157 43 H 6.618996 5.166602 4.632085 5.206451 5.932551 44 H 11.472972 6.864982 4.778287 5.186482 7.124797 45 H 4.587356 6.825857 5.996967 7.006668 6.639219 46 H 4.600729 5.592504 4.467763 5.939502 3.821833 47 H 2.674336 8.951090 7.786558 9.075076 8.138919 48 H 2.673181 8.067918 6.701287 8.300522 6.073987 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095285 4.632513 2.390030 0.000000 40 H 4.975802 6.201105 5.988399 4.955788 0.000000 41 H 4.460376 6.230055 4.724906 2.501819 4.297649 42 H 6.205298 6.991502 4.582177 5.346296 4.212401 43 H 6.842736 5.655012 6.600559 8.272117 9.365265 44 H 7.148472 8.296883 3.768108 4.599089 6.604714 45 H 7.950848 6.661280 7.481958 9.248863 11.196659 46 H 5.533122 4.945178 4.345782 5.923636 9.468748 47 H 9.688991 8.460679 8.858889 10.691120 13.301293 48 H 7.840248 7.199006 6.449483 8.003753 11.902762 41 42 43 44 45 41 H 0.000000 42 H 6.127950 0.000000 43 H 10.431169 7.512972 0.000000 44 H 5.503097 4.168857 9.340939 0.000000 45 H 11.600621 9.310380 2.267090 10.392797 0.000000 46 H 8.400491 8.022573 4.774048 7.655210 4.295394 47 H 13.147665 11.271116 4.702794 11.667541 2.461273 48 H 10.446555 10.255733 6.322307 9.330637 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617401 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6736788794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 -0.000000 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003308 -0.000002145 2 9 0.000000471 -0.000002423 -0.000000163 3 9 -0.000000442 0.000001250 0.000000572 4 8 -0.000000340 0.000001407 0.000000591 5 7 -0.000000321 -0.000001190 0.000003096 6 7 -0.000000360 -0.000000481 -0.000001335 7 7 -0.000000108 0.000000116 0.000003972 8 7 -0.000000027 -0.000001290 0.000005270 9 7 -0.000000527 0.000002706 -0.000001064 10 6 0.000000018 -0.000000039 0.000000365 11 6 0.000000337 -0.000000439 -0.000001352 12 6 0.000000292 -0.000001281 0.000001378 13 6 -0.000000341 0.000000317 0.000000245 14 6 -0.000000039 0.000001011 -0.000002729 15 6 0.000000641 -0.000000763 -0.000001906 16 6 0.000000498 -0.000000793 0.000000093 17 6 -0.000000375 0.000001926 0.000000813 18 6 0.000000149 -0.000001088 -0.000001905 19 6 -0.000000033 -0.000000626 0.000000183 20 6 -0.000000430 0.000002267 0.000000670 21 6 0.000000439 -0.000001938 0.000003829 22 6 0.000000711 -0.000002717 -0.000001579 23 6 -0.000000133 0.000000987 0.000000594 24 6 0.000000245 -0.000000343 -0.000001565 25 6 -0.000000515 0.000000169 0.000005393 26 6 0.000000718 -0.000001110 -0.000001937 27 6 -0.000000161 0.000001484 -0.000001364 28 6 0.000000132 -0.000000317 -0.000002236 29 6 -0.000000047 0.000002146 -0.000000652 30 6 -0.000000062 0.000001276 -0.000001332 31 6 -0.000000704 0.000002046 -0.000001066 32 1 0.000000435 -0.000001461 -0.000001945 33 1 0.000000147 -0.000001421 0.000001657 34 1 0.000000411 -0.000002585 0.000000976 35 1 -0.000000280 0.000001985 -0.000002375 36 1 -0.000000135 0.000001477 -0.000002713 37 1 0.000000096 0.000000669 -0.000004051 38 1 -0.000000392 0.000001564 0.000001875 39 1 -0.000000651 0.000002901 0.000000859 40 1 0.000000331 -0.000001613 0.000000108 41 1 -0.000000780 0.000003474 0.000000989 42 1 0.000000362 -0.000003126 0.000003392 43 1 0.000001002 -0.000003721 -0.000001989 44 1 -0.000000592 0.000001034 0.000006205 45 1 0.000000588 -0.000002485 -0.000002375 46 1 -0.000000403 0.000002003 -0.000000710 47 1 0.000000263 -0.000001067 -0.000002184 48 1 -0.000000715 0.000003411 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000118 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 16 17 18 49 DE= 5.87D-11 DEPred=-6.55D-12 R=-8.96D+00 Trust test=-8.96D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00260 0.00334 0.00474 0.00565 Eigenvalues --- 0.00838 0.00935 0.01281 0.01453 0.01493 Eigenvalues --- 0.01576 0.01839 0.01957 0.02090 0.02108 Eigenvalues --- 0.02149 0.02154 0.02185 0.02187 0.02193 Eigenvalues --- 0.02202 0.02211 0.02217 0.02228 0.02238 Eigenvalues --- 0.02272 0.02280 0.02283 0.02312 0.02462 Eigenvalues --- 0.02501 0.02569 0.02791 0.02829 0.04054 Eigenvalues --- 0.04878 0.05087 0.05277 0.05635 0.05686 Eigenvalues --- 0.05718 0.05846 0.06699 0.06868 0.07025 Eigenvalues --- 0.07766 0.08438 0.08727 0.09235 0.12358 Eigenvalues --- 0.14113 0.15006 0.15497 0.15947 0.15987 Eigenvalues --- 0.15999 0.16000 0.16005 0.16008 0.16010 Eigenvalues --- 0.16035 0.16050 0.16095 0.16258 0.17191 Eigenvalues --- 0.17505 0.19733 0.20450 0.20985 0.22111 Eigenvalues --- 0.22465 0.22743 0.23110 0.23728 0.24070 Eigenvalues --- 0.24228 0.24429 0.24890 0.24996 0.25105 Eigenvalues --- 0.25394 0.25940 0.25996 0.27002 0.27850 Eigenvalues --- 0.28363 0.29187 0.29742 0.30637 0.31606 Eigenvalues --- 0.32620 0.33662 0.33947 0.34058 0.34556 Eigenvalues --- 0.34571 0.34618 0.34941 0.34962 0.35145 Eigenvalues --- 0.35475 0.35498 0.35529 0.35622 0.35658 Eigenvalues --- 0.35671 0.35740 0.35910 0.36200 0.36389 Eigenvalues --- 0.37028 0.40020 0.40702 0.42135 0.42495 Eigenvalues --- 0.42908 0.43453 0.44261 0.46035 0.46046 Eigenvalues --- 0.46521 0.46816 0.47285 0.47533 0.47679 Eigenvalues --- 0.48044 0.49134 0.49489 0.50295 0.52333 Eigenvalues --- 0.52875 0.53285 0.55008 0.56568 0.60319 Eigenvalues --- 0.63438 0.65959 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.66099991D-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: 0.12256 0.87744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 0.00000 1.89556 A36 1.98878 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3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 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 0.000030 0.000004 NO Predicted change in Energy=-7.063743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757807 -1.550708 2.613043 2 9 0 -3.555456 -0.924284 1.740452 3 9 0 -6.938804 -0.986701 -1.491128 4 8 0 -0.783506 0.306811 -1.221876 5 7 0 -2.203779 2.004645 0.784486 6 7 0 1.569204 -1.036964 0.238662 7 7 0 -1.994672 2.742598 -0.325310 8 7 0 -3.829715 3.466295 0.764826 9 7 0 8.696819 0.780414 -1.731136 10 6 0 -1.506664 -0.179501 -0.116721 11 6 0 -0.867568 -1.537874 0.290938 12 6 0 -1.387731 0.834056 1.046901 13 6 0 -2.976278 -0.397513 -0.489790 14 6 0 -0.783454 -2.491129 -0.903821 15 6 0 0.498718 -1.349550 0.899585 16 6 0 -3.934628 -0.764329 0.453198 17 6 0 -3.420331 -0.237589 -1.803043 18 6 0 2.669095 -0.932665 1.066647 19 6 0 -5.270065 -0.968421 0.152993 20 6 0 -4.752104 -0.433364 -2.158059 21 6 0 -3.306595 2.438583 1.412944 22 6 0 2.416185 -1.173743 2.389660 23 6 0 -5.651868 -0.795510 -1.168828 24 6 0 3.973882 -0.574165 0.479467 25 6 0 -2.993497 3.608020 -0.292577 26 6 0 5.158057 -0.666355 1.223142 27 6 0 4.034259 -0.132039 -0.848418 28 6 0 6.375310 -0.316819 0.660594 29 6 0 5.247069 0.218505 -1.422339 30 6 0 6.420957 0.127789 -0.666383 31 6 0 7.681617 0.489278 -1.256088 32 1 0 -1.519500 -1.969450 1.057593 33 1 0 -0.343399 1.144266 1.131726 34 1 0 -1.718776 0.407350 1.993562 35 1 0 -0.125089 -2.073237 -1.666109 36 1 0 -1.773497 -2.650968 -1.336820 37 1 0 -0.383536 -3.455385 -0.583232 38 1 0 -1.026493 1.241691 -1.341727 39 1 0 -2.695116 0.039260 -2.559145 40 1 0 -5.980299 -1.248885 0.920522 41 1 0 -5.093709 -0.310231 -3.178585 42 1 0 -3.674644 1.985525 2.323020 43 1 0 3.095475 -1.143398 3.228634 44 1 0 -3.115062 4.364802 -1.054150 45 1 0 5.135323 -1.024882 2.246418 46 1 0 3.117398 -0.064893 -1.421934 47 1 0 7.289518 -0.391357 1.238469 48 1 0 5.290739 0.562836 -2.449483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531294 4.239656 6.295503 0.000000 5 N 4.975455 3.364451 6.045414 2.987525 0.000000 6 N 2.561247 5.341368 8.682217 3.078010 4.876957 7 N 5.885791 4.488814 6.301686 2.864230 1.349055 8 N 7.044968 4.506023 5.880895 4.817542 2.186429 9 N 9.345262 12.848196 15.736994 9.505799 11.253894 10 C 3.802584 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351335 2.387160 3.818179 12 C 3.569767 2.876074 6.369548 2.406330 1.450888 13 C 4.990073 2.363666 4.129338 2.416664 2.826817 14 C 3.953253 4.138983 6.363692 2.815959 5.007963 15 C 1.744572 4.162240 7.820735 2.981313 4.308987 16 C 5.225158 1.351436 3.585376 3.725961 3.282196 17 C 6.219561 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260920 9.942679 4.323667 5.696693 19 C 6.536524 2.337062 2.342681 4.862683 4.317408 20 C 7.373669 4.107476 2.352155 4.144160 4.593084 21 C 5.820141 3.387930 5.775738 4.225246 1.341441 22 C 1.715290 6.012005 10.129725 5.047104 5.832907 23 C 7.480428 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642224 11.096852 5.128687 6.701253 25 C 7.009093 4.999079 6.173608 4.079907 2.086751 26 C 4.698521 8.732665 12.401771 6.498257 7.843678 27 C 4.972873 8.058143 11.025046 4.852105 6.793004 28 C 6.073786 10.007758 13.503492 7.428409 8.888494 29 C 6.290302 9.423039 12.245520 6.034553 7.973425 30 C 6.755979 10.316420 13.431511 7.228064 8.945036 31 C 8.189680 11.715341 14.696614 8.467159 10.206926 32 H 2.789427 2.388260 6.068824 3.304396 4.041814 33 H 3.266471 3.868689 7.410786 2.536625 2.078904 34 H 3.217329 2.282697 6.429240 3.350206 2.061176 35 H 4.400419 4.969122 6.902021 2.509081 5.191868 36 H 4.818661 3.953026 5.428995 3.121177 5.134181 37 H 3.891868 4.676223 7.063301 3.836921 5.915731 38 H 5.159595 4.537282 6.320085 0.973348 2.547329 39 H 6.418894 4.489447 4.494679 2.348217 3.909478 40 H 6.953978 2.580216 2.608357 5.832385 4.986589 41 H 8.325982 5.190396 2.590270 4.773604 5.423677 42 H 5.677647 2.969946 5.834088 4.872684 2.128591 43 H 2.451437 6.818913 11.089971 6.079197 6.630695 44 H 7.964966 5.998181 6.591701 4.683116 3.127517 45 H 4.424200 8.706076 12.639432 6.988205 8.073270 46 H 4.904728 7.434125 10.098599 3.923677 6.120964 47 H 6.774717 10.869657 14.500009 8.468439 9.801510 48 H 7.116440 9.900619 12.364515 6.202341 8.288859 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050143 2.253778 0.000000 9 N 7.614844 10.960588 13.052120 0.000000 10 C 3.212865 2.969903 4.411975 10.374913 0.000000 11 C 2.488273 4.469068 5.834432 10.046926 1.555573 12 C 3.591300 2.427730 3.601601 10.460330 1.547726 13 C 4.647682 3.294071 4.151075 11.797865 1.531821 14 C 2.992467 5.403113 6.896013 10.062952 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534452 16 C 5.514756 4.082652 4.243382 12.911661 2.561610 17 C 5.450048 3.619076 4.525517 12.160050 2.551310 18 C 1.380651 6.098839 7.853437 6.862629 4.405063 19 C 6.840149 4.972789 4.702728 14.201485 3.854650 20 C 6.787307 4.587933 4.959979 13.510331 3.842446 21 C 6.101785 2.198885 1.322839 12.518654 3.526187 22 C 2.315789 6.493417 7.948667 7.761832 4.760169 23 C 7.360925 5.157985 5.022175 14.445917 4.320777 24 C 2.460618 6.875480 8.792205 5.387744 5.526986 25 C 6.532713 1.321998 1.355525 12.113145 4.072704 26 C 3.739842 8.073425 9.902973 4.831535 6.815479 27 C 2.842029 6.699641 8.797309 4.832310 5.589227 28 C 4.878042 8.965972 10.884179 3.509087 7.921401 29 C 4.226324 7.747086 9.885335 3.508827 6.890280 30 C 5.071021 8.819091 10.875212 2.595990 7.952592 31 C 6.474973 9.978696 12.060576 1.158044 9.282775 32 H 3.328705 4.933722 5.913555 10.941295 2.140817 33 H 3.035354 2.721089 4.204858 9.489673 2.159667 34 H 3.997065 3.302526 3.914461 11.067843 2.200609 35 H 2.751844 5.337167 7.093667 9.272195 2.809909 36 H 4.032468 5.492051 6.787182 11.025306 2.769113 37 H 3.215193 6.409156 7.848762 10.085262 3.494348 38 H 3.798360 2.055042 4.152648 9.742032 1.936747 39 H 5.212524 3.576126 4.907206 11.446007 2.725015 40 H 7.583195 5.776613 5.184802 15.052147 4.715175 41 H 7.523306 5.202401 5.604491 13.909107 4.717944 42 H 6.401401 3.226317 2.155155 13.074462 3.916607 43 H 3.358684 7.324007 8.676282 7.724986 5.770630 44 H 7.265865 2.101910 2.150981 12.362309 4.910846 45 H 4.092485 8.464309 10.135960 5.635981 7.100357 46 H 2.469697 5.934463 8.094046 5.651556 4.806106 47 H 5.842808 9.922866 11.778928 3.488853 8.902484 48 H 4.861616 7.895612 10.096759 3.487799 7.224786 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840995 4.494030 17 C 3.548535 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424877 5.880402 4.269853 2.216357 19 C 4.441316 4.372700 2.449605 4.854397 5.829367 20 C 4.723045 4.816339 2.436794 4.643027 6.144894 21 C 4.797912 2.527950 3.431173 6.002975 5.393876 22 C 3.914111 4.506001 6.162177 4.777051 2.434731 23 C 5.056832 5.074229 2.788956 5.162055 6.512680 24 C 4.940031 5.572429 7.019642 5.312294 3.585314 25 C 5.598240 3.473840 4.010422 6.515945 6.180155 26 C 6.159277 6.717859 8.317079 6.569271 4.720263 27 C 5.225170 5.824393 7.024722 5.364581 4.127698 28 C 7.354380 7.857389 9.422425 7.643489 5.971431 29 C 6.588548 7.106098 8.298949 6.631605 5.513344 30 C 7.537472 8.025569 9.413561 7.669331 6.301404 31 C 8.921389 9.363531 10.722142 8.981332 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897612 4.203669 3.033276 35 H 2.160537 4.172175 3.510136 1.090486 2.737817 36 H 2.170088 4.239850 2.691133 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766268 3.750236 39 H 3.735004 3.917208 2.133553 3.577348 4.908378 40 H 5.159449 5.044432 3.426071 5.646114 6.479834 41 H 5.604013 5.735712 3.423558 5.339398 6.999064 42 H 4.942001 2.860827 3.752131 6.229921 5.528639 43 H 4.948876 5.363713 7.158855 5.825774 3.494297 44 H 6.457714 4.456933 4.797645 7.243120 7.037777 45 H 6.334174 6.888013 8.583617 6.863366 4.839160 46 H 4.580781 5.215308 6.173525 4.622954 3.727905 47 H 8.291584 8.765443 10.410258 8.612277 6.866435 48 H 7.060286 7.543225 8.550219 6.972202 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402085 4.185380 6.869797 4.129209 4.805168 22 C 6.652093 7.247073 1.368373 8.007701 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745807 1.475049 9.258108 9.116973 25 C 4.534242 4.153601 7.384461 5.130800 4.785970 26 C 9.125751 9.106612 2.508055 10.487239 10.473686 27 C 8.099207 7.516207 2.484381 9.395360 8.888539 28 C 10.321730 10.101009 3.778912 11.674631 11.479449 29 C 9.422695 8.687738 3.763801 10.700494 10.047372 30 C 10.454065 9.913448 4.266664 11.770855 11.286154 31 C 11.808063 11.139154 5.704594 13.109403 12.500489 32 H 2.765946 3.846523 4.315013 3.985862 4.811414 33 H 4.123113 4.471007 3.659645 5.449165 5.722611 34 H 2.942032 4.210160 4.680622 4.229905 5.209975 35 H 4.551626 3.774517 4.071403 5.567812 4.933606 36 H 3.381428 2.958686 5.335339 4.156500 3.803196 37 H 4.574520 4.589584 4.290078 5.532195 5.540495 38 H 3.962717 2.851586 4.917871 5.012652 4.165619 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335494 4.693752 7.094881 3.997522 5.204999 43 H 7.567634 8.282149 2.213683 8.914731 9.544899 44 H 5.408490 4.672904 8.125110 5.877456 5.188536 45 H 9.249191 9.498272 2.735441 10.614033 10.840227 46 H 7.330512 6.551104 2.673395 8.581741 7.912440 47 H 11.257762 11.134420 4.655195 12.619603 12.511548 48 H 9.761882 8.771620 4.633866 10.983998 10.096338 21 22 23 24 25 21 C 0.000000 22 C 6.837623 0.000000 23 C 4.756597 8.826063 0.000000 24 C 7.934316 2.536681 9.768363 0.000000 25 C 2.091511 7.702228 5.217838 8.162787 0.000000 26 C 9.018148 3.022592 11.072157 1.401365 9.328211 27 C 8.099999 3.766757 9.714109 1.400856 7.980373 28 C 10.094432 4.404391 12.174931 2.421961 10.202326 29 C 9.280773 4.948090 10.948942 2.422024 8.981765 30 C 10.212180 5.203036 12.118499 2.791754 10.044086 31 C 11.474507 6.616788 13.395526 4.229700 11.163018 32 H 4.769774 4.230505 4.838548 5.697218 5.924846 33 H 3.245747 3.817181 6.102059 4.692266 3.888669 34 H 2.642763 4.444620 5.188140 5.971784 4.134688 35 H 6.321319 4.869952 5.694310 4.863360 6.510840 36 H 5.984573 5.798473 4.302639 6.375294 6.461716 37 H 6.875163 4.677865 5.930698 5.330839 7.535786 38 H 3.770893 5.622242 5.057092 5.622973 3.251052 39 H 4.680614 7.217163 3.372270 7.354249 4.238208 40 H 4.581331 8.524375 2.163054 9.986766 5.829419 41 H 5.641976 9.388797 2.141532 9.781217 5.300247 42 H 1.081185 6.861751 4.882271 8.273491 3.152428 43 H 7.557368 1.079922 9.796668 2.941690 8.488255 44 H 3.135850 8.551609 5.751291 8.774879 1.080504 45 H 9.162764 2.726974 11.317243 2.161991 9.694740 46 H 7.454637 4.031067 8.803288 2.146684 7.218640 47 H 10.968893 5.068208 13.169582 3.406310 11.139098 48 H 9.609939 5.890338 11.100713 3.406705 9.085921 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152495 8.075694 7.531512 8.391744 33 H 5.792471 4.971299 6.891864 6.215595 7.072689 34 H 7.002657 6.439347 8.235014 7.760608 8.567888 35 H 6.183746 4.662300 7.124166 5.845647 6.978157 36 H 7.651048 6.349297 8.708672 7.584823 8.678712 37 H 6.461495 5.534606 7.555111 6.775343 7.690719 38 H 6.961885 5.267038 7.824636 6.356963 7.560513 39 H 8.745050 6.945532 9.631518 8.025133 9.310916 40 H 11.157683 10.230732 12.393442 11.562700 12.577943 41 H 11.162469 9.422379 12.094534 10.502174 11.793665 42 H 9.287562 8.600540 10.443469 9.836008 10.691533 43 H 2.916129 4.304243 4.246808 5.302422 5.276922 44 H 9.947015 8.448473 10.720312 9.340909 10.442140 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398306 3.329255 0.000000 34 H 9.946573 2.562211 1.782545 0.000000 35 H 8.226740 3.061651 4.269410 4.699611 0.000000 36 H 9.963274 2.502437 4.747915 4.521918 1.777485 37 H 9.003321 2.488117 4.909122 4.831507 1.774753 38 H 8.740974 4.038715 2.567894 3.507069 3.450580 39 H 10.467906 4.300904 4.513772 4.670746 3.444589 40 H 13.942984 4.520700 6.127514 4.696287 6.453968 41 H 12.943885 5.785601 6.577217 6.217411 5.484794 42 H 12.000560 4.678438 3.636495 2.534680 6.707164 43 H 6.618992 5.166602 4.632092 5.206460 5.932549 44 H 11.472957 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825847 5.997010 7.006703 6.639190 46 H 4.600729 5.592514 4.467702 5.939461 3.821883 47 H 2.674336 8.951083 7.786588 9.075100 8.138900 48 H 2.673181 8.067926 6.701241 8.300490 6.074023 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095284 4.632513 2.390031 0.000000 40 H 4.975803 6.201104 5.988400 4.955787 0.000000 41 H 4.460376 6.230055 4.724908 2.501819 4.297649 42 H 6.205308 6.991510 4.582179 5.346303 4.212417 43 H 6.842735 5.655009 6.600565 8.272122 9.365265 44 H 7.148477 8.296887 3.768109 4.599095 6.604725 45 H 7.950820 6.661236 7.481985 9.248870 11.196661 46 H 5.533162 4.945239 4.345736 5.923631 9.468740 47 H 9.688973 8.460651 8.858910 10.691128 13.301297 48 H 7.840280 7.199055 6.449449 8.003752 11.902755 41 42 43 44 45 41 H 0.000000 42 H 6.127960 0.000000 43 H 10.431172 7.512976 0.000000 44 H 5.503108 4.168857 9.340946 0.000000 45 H 11.600624 9.310421 2.267107 10.392848 0.000000 46 H 8.400493 8.022514 4.774038 7.655130 4.295394 47 H 13.147671 11.271143 4.702799 11.667580 2.461274 48 H 10.446559 10.255678 6.322296 9.330563 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732397918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3564. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 494 439. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000855 -0.000003261 -0.000001985 2 9 0.000000519 -0.000002430 -0.000000130 3 9 -0.000000280 0.000001276 0.000000615 4 8 -0.000000321 0.000001413 0.000000682 5 7 0.000000020 -0.000001125 0.000003141 6 7 0.000000176 -0.000000227 -0.000001653 7 7 -0.000000217 0.000000377 0.000003947 8 7 -0.000000041 -0.000001279 0.000005374 9 7 -0.000000491 0.000002731 -0.000001089 10 6 -0.000000025 0.000000040 0.000000202 11 6 0.000000171 -0.000000458 -0.000001613 12 6 0.000000200 -0.000001438 0.000001454 13 6 -0.000000036 0.000000352 0.000000373 14 6 -0.000000029 0.000001033 -0.000002735 15 6 0.000000268 -0.000000995 -0.000001585 16 6 0.000000102 -0.000000880 0.000000139 17 6 -0.000000438 0.000001926 0.000000634 18 6 0.000000346 -0.000001172 -0.000001615 19 6 0.000000112 -0.000000610 0.000000208 20 6 -0.000000529 0.000002252 0.000000760 21 6 0.000000030 -0.000002005 0.000003901 22 6 0.000000611 -0.000002678 -0.000001898 23 6 -0.000000224 0.000000976 0.000000543 24 6 0.000000195 -0.000000313 -0.000001562 25 6 -0.000000334 0.000000006 0.000005150 26 6 0.000000325 -0.000001132 -0.000001969 27 6 -0.000000211 0.000001322 -0.000001046 28 6 0.000000174 -0.000000353 -0.000001872 29 6 -0.000000322 0.000002125 -0.000000928 30 6 -0.000000132 0.000001289 -0.000001371 31 6 -0.000000403 0.000002095 -0.000001160 32 1 0.000000401 -0.000001438 -0.000001897 33 1 0.000000203 -0.000001434 0.000001585 34 1 0.000000451 -0.000002585 0.000001053 35 1 -0.000000263 0.000002003 -0.000002387 36 1 -0.000000135 0.000001486 -0.000002692 37 1 0.000000109 0.000000658 -0.000004014 38 1 -0.000000436 0.000001536 0.000001882 39 1 -0.000000633 0.000002914 0.000000821 40 1 0.000000325 -0.000001600 0.000000050 41 1 -0.000000757 0.000003481 0.000000987 42 1 0.000000434 -0.000003136 0.000003416 43 1 0.000000858 -0.000003735 -0.000002078 44 1 -0.000000588 0.000001040 0.000006217 45 1 0.000000636 -0.000002370 -0.000002426 46 1 -0.000000358 0.000001948 -0.000000755 47 1 0.000000338 -0.000000985 -0.000002162 48 1 -0.000000654 0.000003359 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000027 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 16 17 18 50 DE= -2.50D-11 DEPred=-7.06D-11 R= 3.54D-01 Trust test= 3.54D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00097 0.00263 0.00347 0.00460 0.00577 Eigenvalues --- 0.00823 0.00937 0.01326 0.01455 0.01487 Eigenvalues --- 0.01567 0.01838 0.01950 0.02090 0.02108 Eigenvalues --- 0.02149 0.02153 0.02186 0.02186 0.02196 Eigenvalues --- 0.02202 0.02211 0.02217 0.02229 0.02238 Eigenvalues --- 0.02272 0.02281 0.02284 0.02311 0.02453 Eigenvalues --- 0.02500 0.02554 0.02783 0.02821 0.04058 Eigenvalues --- 0.04877 0.05115 0.05286 0.05636 0.05696 Eigenvalues --- 0.05718 0.05820 0.06720 0.07004 0.07182 Eigenvalues --- 0.07768 0.08477 0.08777 0.09231 0.12445 Eigenvalues --- 0.14152 0.15002 0.15514 0.15953 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16031 0.16048 0.16096 0.16267 0.17203 Eigenvalues --- 0.17544 0.19710 0.20346 0.20855 0.22112 Eigenvalues --- 0.22469 0.22745 0.23167 0.23771 0.24068 Eigenvalues --- 0.24239 0.24453 0.24899 0.24995 0.25117 Eigenvalues --- 0.25400 0.25942 0.26047 0.27037 0.27883 Eigenvalues --- 0.28409 0.29175 0.29721 0.30717 0.31588 Eigenvalues --- 0.32583 0.33683 0.34025 0.34072 0.34558 Eigenvalues --- 0.34571 0.34636 0.34936 0.34970 0.35189 Eigenvalues --- 0.35475 0.35495 0.35539 0.35628 0.35658 Eigenvalues --- 0.35676 0.35757 0.35911 0.36197 0.36416 Eigenvalues --- 0.37094 0.40068 0.40862 0.42081 0.42525 Eigenvalues --- 0.42915 0.43393 0.44295 0.46008 0.46076 Eigenvalues --- 0.46559 0.46788 0.47326 0.47565 0.47659 Eigenvalues --- 0.48059 0.49333 0.49528 0.50363 0.52332 Eigenvalues --- 0.52879 0.53306 0.55008 0.56575 0.60396 Eigenvalues --- 0.63361 0.65958 1.29857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.52848627D-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=F Rises=F RFO-DIIS coefs: 0.91713 0.08287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 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 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.056043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550701 2.613048 2 9 0 -3.555459 -0.924294 1.740449 3 9 0 -6.938797 -0.986706 -1.491141 4 8 0 -0.783503 0.306820 -1.221865 5 7 0 -2.203787 2.004647 0.784493 6 7 0 1.569206 -1.036960 0.238665 7 7 0 -1.994671 2.742607 -0.325298 8 7 0 -3.829734 3.466284 0.764817 9 7 0 8.696821 0.780396 -1.731150 10 6 0 -1.506664 -0.179496 -0.116714 11 6 0 -0.867566 -1.537868 0.290945 12 6 0 -1.387739 0.834059 1.046910 13 6 0 -2.976276 -0.397510 -0.489789 14 6 0 -0.783452 -2.491124 -0.903813 15 6 0 0.498721 -1.349543 0.899590 16 6 0 -3.934628 -0.764334 0.453195 17 6 0 -3.420326 -0.237581 -1.803042 18 6 0 2.669098 -0.932661 1.066649 19 6 0 -5.270063 -0.968429 0.152984 20 6 0 -4.752097 -0.433358 -2.158063 21 6 0 -3.306616 2.438574 1.412937 22 6 0 2.416190 -1.173736 2.389663 23 6 0 -5.651863 -0.795513 -1.168837 24 6 0 3.973884 -0.574165 0.479466 25 6 0 -2.993503 3.608020 -0.292576 26 6 0 5.158061 -0.666356 1.223139 27 6 0 4.034260 -0.132041 -0.848420 28 6 0 6.375314 -0.316825 0.660587 29 6 0 5.247070 0.218498 -1.422345 30 6 0 6.420959 0.127781 -0.666391 31 6 0 7.681619 0.489264 -1.256099 32 1 0 -1.519497 -1.969445 1.057601 33 1 0 -0.343407 1.144271 1.131741 34 1 0 -1.718787 0.407351 1.993569 35 1 0 -0.125089 -2.073232 -1.666102 36 1 0 -1.773496 -2.650963 -1.336811 37 1 0 -0.383533 -3.455380 -0.583225 38 1 0 -1.026489 1.241699 -1.341714 39 1 0 -2.695109 0.039274 -2.559140 40 1 0 -5.980299 -1.248899 0.920510 41 1 0 -5.093699 -0.310222 -3.178589 42 1 0 -3.674674 1.985510 2.323007 43 1 0 3.095481 -1.143391 3.228635 44 1 0 -3.115064 4.364804 -1.054147 45 1 0 5.135328 -1.024881 2.246415 46 1 0 3.117398 -0.064894 -1.421935 47 1 0 7.289523 -0.391364 1.238461 48 1 0 5.290739 0.562827 -2.449490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531291 4.239656 6.295503 0.000000 5 N 4.975459 3.364457 6.045413 2.987524 0.000000 6 N 2.561247 5.341371 8.682216 3.078008 4.876964 7 N 5.885791 4.488823 6.301694 2.864231 1.349055 8 N 7.044976 4.506025 5.880879 4.817535 2.186429 9 N 9.345262 12.848204 15.736988 9.505798 11.253910 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569770 2.876076 6.369548 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138974 6.363686 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981310 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260926 9.942679 4.323664 5.696702 19 C 6.536531 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593081 21 C 5.820151 3.387930 5.775721 4.225240 1.341441 22 C 1.715290 6.012013 10.129729 5.047100 5.832914 23 C 7.480435 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642231 11.096851 5.128684 6.701264 25 C 7.009096 4.999086 6.173606 4.079902 2.086752 26 C 4.698521 8.732673 12.401770 6.498253 7.843690 27 C 4.972873 8.058148 11.025041 4.852103 6.793017 28 C 6.073786 10.007766 13.503490 7.428407 8.888508 29 C 6.290302 9.423045 12.245514 6.034551 7.973440 30 C 6.755979 10.316427 13.431507 7.228062 8.945051 31 C 8.189680 11.715348 14.696608 8.467157 10.206942 32 H 2.789427 2.388255 6.068828 3.304396 4.041813 33 H 3.266471 3.868690 7.410785 2.536626 2.078904 34 H 3.217338 2.282699 6.429239 3.350206 2.061176 35 H 4.400418 4.969114 6.902012 2.509084 5.191869 36 H 4.818660 3.953013 5.428987 3.121182 5.134179 37 H 3.891867 4.676213 7.063296 3.836923 5.915731 38 H 5.159591 4.537284 6.320087 0.973348 2.547327 39 H 6.418895 4.489447 4.494679 2.348217 3.909472 40 H 6.953986 2.580217 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423673 42 H 5.677662 2.969940 5.834063 4.872677 2.128591 43 H 2.451437 6.818923 11.089976 6.079192 6.630702 44 H 7.964967 5.998189 6.591704 4.683112 3.127517 45 H 4.424200 8.706084 12.639433 6.988201 8.073281 46 H 4.904728 7.434129 10.098593 3.923676 6.120975 47 H 6.774717 10.869666 14.500008 8.468436 9.801525 48 H 7.116440 9.900624 12.364507 6.202340 8.288873 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050149 2.253778 0.000000 9 N 7.614844 10.960597 13.052142 0.000000 10 C 3.212867 2.969906 4.411969 10.374916 0.000000 11 C 2.488272 4.469070 5.834427 10.046925 1.555573 12 C 3.591308 2.427730 3.601601 10.460346 1.547726 13 C 4.647682 3.294077 4.151065 11.797865 1.531821 14 C 2.992466 5.403116 6.896004 10.062947 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534452 16 C 5.514757 4.082661 4.243376 12.911664 2.561610 17 C 5.450046 3.619080 4.525498 12.160045 2.551310 18 C 1.380652 6.098840 7.853448 6.862629 4.405064 19 C 6.840149 4.972799 4.702719 14.201485 3.854650 20 C 6.787305 4.587939 4.959959 13.510323 3.842446 21 C 6.101794 2.198885 1.322838 12.518679 3.526181 22 C 2.315789 6.493416 7.948678 7.761833 4.760170 23 C 7.360923 5.157994 5.022159 14.445913 4.320777 24 C 2.460618 6.875483 8.792219 5.387744 5.526988 25 C 6.532715 1.321998 1.355526 12.113159 4.072702 26 C 3.739842 8.073429 9.902991 4.831535 6.815481 27 C 2.842028 6.699647 8.797323 4.832310 5.589229 28 C 4.878042 8.965977 10.884199 3.509087 7.921403 29 C 4.226324 7.747093 9.885351 3.508827 6.890283 30 C 5.071021 8.819097 10.875232 2.595990 7.952595 31 C 6.474973 9.978704 12.060597 1.158044 9.282778 32 H 3.328704 4.933724 5.913550 10.941294 2.140817 33 H 3.035365 2.721086 4.204861 9.489693 2.159667 34 H 3.997076 3.302526 3.914461 11.067862 2.200609 35 H 2.751842 5.337171 7.093660 9.272190 2.809909 36 H 4.032467 5.492056 6.787170 11.025301 2.769113 37 H 3.215190 6.409159 7.848755 10.085254 3.494348 38 H 3.798358 2.055043 4.152642 9.742034 1.936747 39 H 5.212521 3.576126 4.907185 11.445999 2.725016 40 H 7.583196 5.776624 5.184797 15.052149 4.715175 41 H 7.523302 5.202404 5.604468 13.909096 4.717944 42 H 6.401412 3.226317 2.155155 13.074492 3.916599 43 H 3.358685 7.324005 8.676296 7.724987 5.770631 44 H 7.265865 2.101910 2.150981 12.362319 4.910845 45 H 4.092485 8.464311 10.135978 5.635981 7.100359 46 H 2.469697 5.934469 8.094056 5.651556 4.806109 47 H 5.842808 9.922870 11.778950 3.488853 8.902487 48 H 4.861616 7.895621 10.096775 3.487798 7.224789 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840987 4.494032 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424886 5.880403 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854389 5.829368 20 C 4.723046 4.816337 2.436794 4.643025 6.144894 21 C 4.797908 2.527950 3.431161 6.002966 5.393880 22 C 3.914111 4.506007 6.162179 4.777050 2.434731 23 C 5.056832 5.074228 2.788956 5.162049 6.512681 24 C 4.940031 5.572440 7.019643 5.312292 3.585314 25 C 5.598238 3.473840 4.010420 6.515941 6.180155 26 C 6.159277 6.717871 8.317081 6.569268 4.720263 27 C 5.225170 5.824405 7.024721 5.364578 4.127698 28 C 7.354379 7.857402 9.422426 7.643485 5.971431 29 C 6.588548 7.106112 8.298949 6.631601 5.513344 30 C 7.537471 8.025583 9.413561 7.669327 6.301404 31 C 8.921389 9.363545 10.722141 8.981328 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189656 2.642382 34 H 2.721651 1.089879 2.897611 4.203669 3.033283 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170087 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722436 38 H 3.227511 2.449938 2.685973 3.766270 3.750233 39 H 3.735007 3.917206 2.133553 3.577352 4.908378 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604015 5.735710 3.423558 5.339398 6.999064 42 H 4.941995 2.860827 3.752114 6.229909 5.528645 43 H 4.948876 5.363720 7.158857 5.825773 3.494297 44 H 6.457713 4.456933 4.797645 7.243118 7.037776 45 H 6.334174 6.888024 8.583619 6.863364 4.839160 46 H 4.580780 5.215321 6.173523 4.622951 3.727905 47 H 8.291583 8.765456 10.410259 8.612274 6.866435 48 H 7.060285 7.543239 8.550217 6.972198 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402077 4.185363 6.869811 4.129198 4.805149 22 C 6.652098 7.247074 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745804 1.475049 9.258110 9.116970 25 C 4.534244 4.153593 7.384466 5.130802 4.785962 26 C 9.125755 9.106609 2.508055 10.487242 10.473683 27 C 8.099209 7.516202 2.484381 9.395360 8.888534 28 C 10.321734 10.101006 3.778912 11.674633 11.479445 29 C 9.422696 8.687732 3.763801 10.700493 10.047365 30 C 10.454068 9.913443 4.266664 11.770856 11.286148 31 C 11.808065 11.139148 5.704594 13.109403 12.500482 32 H 2.765946 3.846528 4.315013 3.985863 4.811420 33 H 4.123114 4.471006 3.659655 5.449165 5.722610 34 H 2.942032 4.210158 4.680636 4.229904 5.209973 35 H 4.551618 3.774514 4.071402 5.567803 4.933601 36 H 3.381417 2.958688 5.335338 4.156488 3.803195 37 H 4.574513 4.589585 4.290076 5.532188 5.540494 38 H 3.962719 2.851587 4.917868 5.012655 4.165620 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335478 4.693730 7.094900 3.997501 5.204973 43 H 7.567641 8.282150 2.213683 8.914738 9.544901 44 H 5.408495 4.672898 8.125112 5.877462 5.188533 45 H 9.249196 9.498271 2.735442 10.614038 10.840226 46 H 7.330512 6.551099 2.673395 8.581739 7.912433 47 H 11.257767 11.134417 4.655195 12.619606 12.511544 48 H 9.761882 8.771614 4.633866 10.983996 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756581 8.826066 0.000000 24 C 7.934333 2.536681 9.768362 0.000000 25 C 2.091511 7.702232 5.217836 8.162794 0.000000 26 C 9.018168 3.022593 11.072158 1.401365 9.328219 27 C 8.100016 3.766757 9.714105 1.400857 7.980381 28 C 10.094455 4.404391 12.174930 2.421961 10.202336 29 C 9.280792 4.948091 10.948937 2.422024 8.981775 30 C 10.212202 5.203036 12.118496 2.791754 10.044098 31 C 11.474531 6.616789 13.395521 4.229700 11.163030 32 H 4.769768 4.230505 4.838552 5.697218 5.924845 33 H 3.245751 3.817185 6.102058 4.692280 3.888669 34 H 2.642764 4.444633 5.188139 5.971799 4.134688 35 H 6.321312 4.869951 5.694301 4.863358 6.510837 36 H 5.984560 5.798472 4.302631 6.375291 6.461712 37 H 6.875155 4.677863 5.930694 5.330835 7.535784 38 H 3.770887 5.622237 5.057094 5.622971 3.251047 39 H 4.680596 7.217162 3.372270 7.354244 4.238196 40 H 4.581324 8.524382 2.163054 9.986769 5.829425 41 H 5.641955 9.388798 2.141532 9.781212 5.300237 42 H 1.081185 6.861771 4.882247 8.273513 3.152428 43 H 7.557385 1.079922 9.796673 2.941690 8.488260 44 H 3.135850 8.551609 5.751293 8.774883 1.080504 45 H 9.162784 2.726974 11.317245 2.161991 9.694748 46 H 7.454650 4.031067 8.803283 2.146684 7.218647 47 H 10.968917 5.068209 13.169581 3.406310 11.139110 48 H 9.609957 5.890338 11.100707 3.406705 9.085932 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152495 8.075693 7.531512 8.391743 33 H 5.792484 4.971316 6.891880 6.215613 7.072707 34 H 7.002674 6.439363 8.235031 7.760625 8.567906 35 H 6.183744 4.662297 7.124163 5.845643 6.978153 36 H 7.651045 6.349294 8.708669 7.584819 8.678708 37 H 6.461491 5.534601 7.555105 6.775338 7.690713 38 H 6.961883 5.267038 7.824635 6.356964 7.560513 39 H 8.745046 6.945525 9.631512 8.025125 9.310909 40 H 11.157688 10.230733 12.393446 11.562701 12.577945 41 H 11.162465 9.422371 12.094527 10.502164 11.793656 42 H 9.287588 8.600560 10.443497 9.836031 10.691560 43 H 2.916130 4.304243 4.246809 5.302423 5.276922 44 H 9.947019 8.448478 10.720319 9.340916 10.442148 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398325 3.329251 0.000000 34 H 9.946591 2.562208 1.782545 0.000000 35 H 8.226735 3.061651 4.269416 4.699613 0.000000 36 H 9.963270 2.502437 4.747916 4.521915 1.777485 37 H 9.003314 2.488117 4.909124 4.831507 1.774753 38 H 8.740975 4.038715 2.567893 3.507069 3.450583 39 H 10.467898 4.300910 4.513770 4.670744 3.444590 40 H 13.942986 4.520701 6.127514 4.696287 6.453958 41 H 12.943875 5.785607 6.577216 6.217409 5.484789 42 H 12.000589 4.678429 3.636500 2.534681 6.707155 43 H 6.618993 5.166602 4.632096 5.206473 5.932548 44 H 11.472966 6.864985 4.778286 5.186482 7.124798 45 H 4.587357 6.825846 5.997021 7.006719 6.639188 46 H 4.600729 5.592514 4.467719 5.939475 3.821879 47 H 2.674336 8.951083 7.786602 9.075118 8.138896 48 H 2.673181 8.067925 6.701261 8.300506 6.074019 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801172 0.000000 39 H 3.095292 4.632518 2.390030 0.000000 40 H 4.975789 6.201094 5.988403 4.955788 0.000000 41 H 4.460377 6.230056 4.724909 2.501819 4.297649 42 H 6.205290 6.991499 4.582173 5.346283 4.212399 43 H 6.842734 5.655007 6.600560 8.272120 9.365274 44 H 7.148475 8.296885 3.768106 4.599085 6.604733 45 H 7.950818 6.661232 7.481982 9.248866 11.196668 46 H 5.533159 4.945235 4.345736 5.923624 9.468739 47 H 9.688969 8.460645 8.858908 10.691122 13.301302 48 H 7.840276 7.199049 6.449451 8.003743 11.902755 41 42 43 44 45 41 H 0.000000 42 H 6.127934 0.000000 43 H 10.431172 7.513000 0.000000 44 H 5.503101 4.168857 9.340947 0.000000 45 H 11.600621 9.310448 2.267107 10.392852 0.000000 46 H 8.400484 8.022529 4.774038 7.655134 4.295394 47 H 13.147665 11.271174 4.702800 11.667587 2.461274 48 H 10.446548 10.255700 6.322297 9.330570 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730868826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3132 2892. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003022 -0.000001980 2 9 0.000000469 -0.000002395 -0.000000154 3 9 -0.000000329 0.000001277 0.000000611 4 8 -0.000000366 0.000001412 0.000000686 5 7 0.000000024 -0.000001211 0.000003091 6 7 -0.000000024 -0.000000176 -0.000001397 7 7 -0.000000386 -0.000000016 0.000003871 8 7 -0.000000071 -0.000001210 0.000005249 9 7 -0.000000501 0.000002769 -0.000001063 10 6 0.000000011 -0.000000058 0.000000316 11 6 0.000000195 -0.000000406 -0.000001477 12 6 0.000000210 -0.000001400 0.000001463 13 6 -0.000000191 0.000000362 0.000000344 14 6 -0.000000041 0.000001012 -0.000002763 15 6 0.000000466 -0.000001191 -0.000001814 16 6 0.000000287 -0.000000856 0.000000117 17 6 -0.000000418 0.000001916 0.000000715 18 6 0.000000304 -0.000001058 -0.000001830 19 6 0.000000091 -0.000000602 0.000000244 20 6 -0.000000441 0.000002270 0.000000729 21 6 0.000000327 -0.000001922 0.000003888 22 6 0.000000750 -0.000002887 -0.000001891 23 6 -0.000000247 0.000000984 0.000000513 24 6 0.000000156 -0.000000299 -0.000001592 25 6 -0.000000388 0.000000263 0.000005401 26 6 0.000000388 -0.000001138 -0.000001979 27 6 -0.000000219 0.000001326 -0.000001074 28 6 0.000000178 -0.000000368 -0.000001782 29 6 -0.000000457 0.000002103 -0.000000926 30 6 -0.000000236 0.000001267 -0.000001268 31 6 -0.000000198 0.000002110 -0.000001289 32 1 0.000000425 -0.000001416 -0.000001968 33 1 0.000000164 -0.000001414 0.000001601 34 1 0.000000461 -0.000002593 0.000000995 35 1 -0.000000258 0.000002000 -0.000002397 36 1 -0.000000121 0.000001465 -0.000002696 37 1 0.000000121 0.000000670 -0.000004033 38 1 -0.000000403 0.000001548 0.000001862 39 1 -0.000000640 0.000002876 0.000000822 40 1 0.000000313 -0.000001593 0.000000071 41 1 -0.000000774 0.000003470 0.000000982 42 1 0.000000424 -0.000003127 0.000003454 43 1 0.000000932 -0.000003729 -0.000002014 44 1 -0.000000595 0.000001019 0.000006195 45 1 0.000000622 -0.000002391 -0.000002411 46 1 -0.000000339 0.000001956 -0.000000722 47 1 0.000000338 -0.000000989 -0.000002183 48 1 -0.000000645 0.000003390 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001706 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 0.000000055 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 16 17 18 51 DE= -2.91D-11 DEPred=-4.06D-12 R= 7.18D+00 Trust test= 7.18D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00099 0.00263 0.00405 0.00473 0.00584 Eigenvalues --- 0.00824 0.00932 0.01296 0.01460 0.01479 Eigenvalues --- 0.01554 0.01840 0.01939 0.02090 0.02108 Eigenvalues --- 0.02149 0.02153 0.02185 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02217 0.02227 0.02238 Eigenvalues --- 0.02272 0.02280 0.02284 0.02311 0.02466 Eigenvalues --- 0.02500 0.02534 0.02792 0.02813 0.04057 Eigenvalues --- 0.04876 0.05088 0.05282 0.05636 0.05690 Eigenvalues --- 0.05720 0.05819 0.06719 0.06959 0.07029 Eigenvalues --- 0.07746 0.08437 0.08744 0.09237 0.12336 Eigenvalues --- 0.14134 0.15019 0.15554 0.15951 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16009 Eigenvalues --- 0.16029 0.16047 0.16094 0.16266 0.17194 Eigenvalues --- 0.17466 0.19623 0.20377 0.21058 0.22113 Eigenvalues --- 0.22482 0.22751 0.23125 0.23755 0.24081 Eigenvalues --- 0.24226 0.24456 0.24908 0.24993 0.25099 Eigenvalues --- 0.25383 0.25948 0.26034 0.26999 0.27892 Eigenvalues --- 0.28398 0.29156 0.29714 0.30761 0.31610 Eigenvalues --- 0.32616 0.33625 0.34049 0.34068 0.34562 Eigenvalues --- 0.34571 0.34641 0.34918 0.34965 0.35121 Eigenvalues --- 0.35476 0.35496 0.35535 0.35621 0.35663 Eigenvalues --- 0.35677 0.35739 0.35910 0.36204 0.36419 Eigenvalues --- 0.37037 0.40045 0.40641 0.42052 0.42506 Eigenvalues --- 0.42906 0.43432 0.44286 0.45962 0.46081 Eigenvalues --- 0.46546 0.46783 0.47285 0.47531 0.47672 Eigenvalues --- 0.48038 0.49162 0.49533 0.50275 0.52373 Eigenvalues --- 0.52881 0.53274 0.55019 0.56561 0.60363 Eigenvalues --- 0.63348 0.65989 1.29845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.49166994D-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= 9.92089076D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 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0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13833 -0.00000 0.00000 0.00000 0.00000 -3.13833 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00001 -0.00001 3.12660 D5 -2.90006 0.00000 0.00000 -0.00000 -0.00000 -2.90007 D6 -0.82120 -0.00000 0.00000 -0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 0.00000 -0.00000 -0.00000 1.30089 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01403 0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01990 0.00000 0.00000 0.00001 0.00001 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-0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12664 0.00000 0.00000 0.00001 0.00001 -3.12663 D87 3.13890 -0.00000 0.00000 -0.00001 -0.00001 3.13889 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95713 0.00000 0.00000 0.00007 0.00007 -2.95706 D90 0.18454 0.00000 0.00000 0.00007 0.00007 0.18460 D91 0.19263 0.00000 0.00000 0.00007 0.00007 0.19270 D92 -2.94889 0.00000 0.00000 0.00007 0.00007 -2.94882 D93 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00001 0.00001 0.02110 D103 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.496723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757804 -1.550709 2.613045 2 9 0 -3.555451 -0.924265 1.740462 3 9 0 -6.938813 -0.986707 -1.491103 4 8 0 -0.783511 0.306789 -1.221893 5 7 0 -2.203768 2.004648 0.784460 6 7 0 1.569202 -1.036968 0.238663 7 7 0 -1.994667 2.742587 -0.325347 8 7 0 -3.829688 3.466315 0.764805 9 7 0 8.696813 0.780445 -1.731116 10 6 0 -1.506664 -0.179510 -0.116729 11 6 0 -0.867570 -1.537881 0.290940 12 6 0 -1.387724 0.834058 1.046882 13 6 0 -2.976280 -0.397521 -0.489789 14 6 0 -0.783457 -2.491144 -0.903812 15 6 0 0.498716 -1.349554 0.899586 16 6 0 -3.934628 -0.764323 0.453208 17 6 0 -3.420339 -0.237611 -1.803042 18 6 0 2.669092 -0.932668 1.066649 19 6 0 -5.270066 -0.968414 0.153010 20 6 0 -4.752114 -0.433386 -2.158050 21 6 0 -3.306570 2.438605 1.412927 22 6 0 2.416182 -1.173744 2.389663 23 6 0 -5.651875 -0.795517 -1.168811 24 6 0 3.973878 -0.574163 0.479471 25 6 0 -2.993482 3.608020 -0.292611 26 6 0 5.158061 -0.666427 1.223124 27 6 0 4.034245 -0.131956 -0.848387 28 6 0 6.375315 -0.316883 0.660579 29 6 0 5.247055 0.218596 -1.422304 30 6 0 6.420951 0.127807 -0.666371 31 6 0 7.681611 0.489303 -1.256072 32 1 0 -1.519503 -1.969451 1.057598 33 1 0 -0.343390 1.144264 1.131701 34 1 0 -1.718766 0.407361 1.993548 35 1 0 -0.125090 -2.073260 -1.666102 36 1 0 -1.773500 -2.650984 -1.336810 37 1 0 -0.383541 -3.455399 -0.583216 38 1 0 -1.026493 1.241669 -1.341751 39 1 0 -2.695126 0.039226 -2.559150 40 1 0 -5.980298 -1.248867 0.920546 41 1 0 -5.093723 -0.310264 -3.178576 42 1 0 -3.674613 1.985561 2.323013 43 1 0 3.095472 -1.143391 3.228635 44 1 0 -3.115049 4.364793 -1.054191 45 1 0 5.135333 -1.025022 2.246376 46 1 0 3.117377 -0.064755 -1.421886 47 1 0 7.289529 -0.391478 1.238436 48 1 0 5.290718 0.562990 -2.449428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444998 0.000000 3 F 8.740712 4.679107 0.000000 4 O 4.531302 4.239657 6.295503 0.000000 5 N 4.975460 3.364449 6.045415 2.987525 0.000000 6 N 2.561247 5.341363 8.682219 3.078012 4.876947 7 N 5.885800 4.488810 6.301682 2.864228 1.349055 8 N 7.044970 4.506030 5.880917 4.817548 2.186429 9 N 9.345260 12.848185 15.737002 9.505798 11.253864 10 C 3.802587 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114858 6.351335 2.387160 3.818179 12 C 3.569772 2.876073 6.369548 2.406330 1.450888 13 C 4.990071 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138991 6.363698 2.815956 5.007963 15 C 1.744572 4.162236 7.820734 2.981317 4.308984 16 C 5.225153 1.351436 3.585376 3.725961 3.282195 17 C 6.219561 3.611948 3.610832 2.754446 3.633584 18 C 2.535022 6.260913 9.942678 4.323672 5.696685 19 C 6.536518 2.337062 2.342682 4.862683 4.317408 20 C 7.373667 4.107476 2.352155 4.144160 4.593086 21 C 5.820142 3.387937 5.775755 4.225251 1.341441 22 C 1.715290 6.011997 10.129722 5.047112 5.832906 23 C 7.480423 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642215 11.096854 5.128690 6.701238 25 C 7.009099 4.999080 6.173616 4.079909 2.086751 26 C 4.698521 8.732663 12.401773 6.498271 7.843698 27 C 4.972870 8.058125 11.025048 4.852090 6.792943 28 C 6.073786 10.007755 13.503496 7.428422 8.888504 29 C 6.290299 9.423021 12.245524 6.034539 7.973365 30 C 6.755977 10.316409 13.431516 7.228064 8.945011 31 C 8.189678 11.715330 14.696620 8.467158 10.206898 32 H 2.789425 2.388263 6.068820 3.304395 4.041817 33 H 3.266480 3.868687 7.410786 2.536626 2.078904 34 H 3.217331 2.282694 6.429239 3.350206 2.061176 35 H 4.400416 4.969129 6.902031 2.509078 5.191867 36 H 4.818658 3.953038 5.429003 3.121171 5.134182 37 H 3.891863 4.676230 7.063305 3.836919 5.915731 38 H 5.159603 4.537282 6.320086 0.973348 2.547329 39 H 6.418895 4.489447 4.494680 2.348216 3.909481 40 H 6.953969 2.580216 2.608357 5.832385 4.986588 41 H 8.325980 5.190396 2.590270 4.773604 5.423680 42 H 5.677644 2.969959 5.834112 4.872690 2.128590 43 H 2.451438 6.818904 11.089966 6.079205 6.630693 44 H 7.964973 5.998181 6.591708 4.683118 3.127516 45 H 4.424201 8.706080 12.639431 6.988227 8.073320 46 H 4.904724 7.434099 10.098601 3.923642 6.120863 47 H 6.774718 10.869659 14.500014 8.468457 9.801541 48 H 7.116436 9.900596 12.364521 6.202317 8.288771 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614845 10.960563 13.052078 0.000000 10 C 3.212862 2.969902 4.411982 10.374907 0.000000 11 C 2.488273 4.469067 5.834438 10.046928 1.555573 12 C 3.591289 2.427731 3.601602 10.460307 1.547726 13 C 4.647681 3.294068 4.151089 11.797864 1.531821 14 C 2.992471 5.403109 6.896023 10.062964 2.546798 15 C 1.296329 4.946012 6.476561 8.869402 2.534452 16 C 5.514753 4.082648 4.243395 12.911657 2.561610 17 C 5.450050 3.619075 4.525536 12.160057 2.551310 18 C 1.380651 6.098836 7.853426 6.862628 4.405062 19 C 6.840148 4.972785 4.702744 14.201485 3.854650 20 C 6.787310 4.587931 4.960002 13.510340 3.842446 21 C 6.101775 2.198885 1.322839 12.518615 3.526193 22 C 2.315790 6.493421 7.948661 7.761829 4.760170 23 C 7.360926 5.157982 5.022196 14.445923 4.320777 24 C 2.460619 6.875470 8.792185 5.387743 5.526983 25 C 6.532706 1.321998 1.355525 12.113112 4.072707 26 C 3.739837 8.073454 9.902992 4.831536 6.815486 27 C 2.842035 6.699578 8.797237 4.832311 5.589209 28 C 4.878039 8.965991 10.884187 3.509087 7.921405 29 C 4.226329 7.747024 9.885261 3.508827 6.890264 30 C 5.071022 8.819070 10.875178 2.595990 7.952586 31 C 6.474974 9.978672 12.060537 1.158044 9.282770 32 H 3.328705 4.933722 5.913563 10.941297 2.140817 33 H 3.035341 2.721092 4.204855 9.489644 2.159667 34 H 3.997054 3.302526 3.914460 11.067819 2.200608 35 H 2.751846 5.337164 7.093676 9.272208 2.809909 36 H 4.032471 5.492047 6.787197 11.025318 2.769113 37 H 3.215199 6.409154 7.848771 10.085281 3.494348 38 H 3.798358 2.055040 4.152653 9.742024 1.936747 39 H 5.212527 3.576126 4.907224 11.446017 2.725015 40 H 7.583193 5.776609 5.184816 15.052144 4.715175 41 H 7.523309 5.202399 5.604515 13.909122 4.717944 42 H 6.401389 3.226317 2.155155 13.074420 3.916616 43 H 3.358685 7.324011 8.676272 7.724979 5.770631 44 H 7.265859 2.101910 2.150981 12.362277 4.910848 45 H 4.092474 8.464369 10.136013 5.635982 7.100372 46 H 2.469710 5.934354 8.093935 5.651557 4.806075 47 H 5.842803 9.922907 11.778959 3.488852 8.902495 48 H 4.861624 7.895517 10.096653 3.487799 7.224762 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902219 3.059926 0.000000 15 C 1.507532 2.889379 3.861649 2.489867 0.000000 16 C 3.167265 3.064962 1.393635 3.841002 4.494028 17 C 3.548534 3.660883 1.395490 3.583319 4.888722 18 C 3.670965 4.424869 5.880401 4.269855 2.216357 19 C 4.441316 4.372699 2.449605 4.854405 5.829365 20 C 4.723044 4.816339 2.436794 4.643030 6.144894 21 C 4.797918 2.527951 3.431186 6.002984 5.393874 22 C 3.914111 4.505999 6.162177 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162061 6.512679 24 C 4.940031 5.572415 7.019641 5.312299 3.585314 25 C 5.598243 3.473840 4.010428 6.515948 6.180155 26 C 6.159272 6.717873 8.317084 6.569253 4.720258 27 C 5.225178 5.824343 7.024712 5.364615 4.127702 28 C 7.354376 7.857395 9.422430 7.643477 5.971428 29 C 6.588555 7.106051 8.298941 6.631636 5.513347 30 C 7.537473 8.025548 9.413560 7.669341 6.301404 31 C 8.921391 9.363508 10.722141 8.981344 7.721544 32 H 1.095004 2.806624 2.643401 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189650 2.642376 34 H 2.721650 1.089879 2.897610 4.203669 3.033271 35 H 2.160537 4.172172 3.510142 1.090486 2.737817 36 H 2.170088 4.239850 2.691137 1.092347 3.443567 37 H 2.162247 4.697344 4.010193 1.092017 2.722437 38 H 3.227511 2.449939 2.685973 3.766265 3.750239 39 H 3.735001 3.917208 2.133553 3.577345 4.908379 40 H 5.159450 5.044431 3.426071 5.646122 6.479831 41 H 5.604012 5.735712 3.423558 5.339399 6.999064 42 H 4.942009 2.860827 3.752147 6.229934 5.528635 43 H 4.948877 5.363711 7.158853 5.825774 3.494298 44 H 6.457717 4.456934 4.797650 7.243123 7.037778 45 H 6.334161 6.888050 8.583626 6.863328 4.839151 46 H 4.580794 5.215229 6.173508 4.623015 3.727912 47 H 8.291577 8.765463 10.410266 8.612255 6.866431 48 H 7.060296 7.543159 8.550206 6.972250 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634287 6.767526 0.000000 19 C 1.383896 2.789571 7.991636 0.000000 20 C 2.756169 1.392114 8.106927 2.428071 0.000000 21 C 3.402098 4.185396 6.869784 4.129224 4.805186 22 C 6.652088 7.247075 1.368373 8.007696 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910835 7.745810 1.475049 9.258105 9.116977 25 C 4.534245 4.153611 7.384455 5.130805 4.785980 26 C 9.125752 9.106619 2.508054 10.487239 10.473692 27 C 8.099196 7.516206 2.484380 9.395354 8.888542 28 C 10.321731 10.101017 3.778911 11.674632 11.479456 29 C 9.422684 8.687739 3.763800 10.700488 10.047377 30 C 10.454060 9.913453 4.266663 11.770853 11.286161 31 C 11.808058 11.139160 5.704593 13.109402 12.500498 32 H 2.765944 3.846518 4.315012 3.985860 4.811409 33 H 4.123112 4.471008 3.659634 5.449164 5.722612 34 H 2.942030 4.210159 4.680611 4.229902 5.209973 35 H 4.551634 3.774523 4.071405 5.567821 4.933614 36 H 3.381439 2.958685 5.335340 4.156511 3.803198 37 H 4.574525 4.589584 4.290082 5.532201 5.540496 38 H 3.962717 2.851588 4.917874 5.012653 4.165621 39 H 3.355049 1.083638 6.547200 3.873173 2.148358 40 H 2.153591 3.872204 8.656401 1.082680 3.413385 41 H 3.839208 2.167391 8.869646 3.400547 1.083203 42 H 3.335512 4.693771 7.094864 3.997543 5.205021 43 H 7.567628 8.282150 2.213682 8.914725 9.544899 44 H 5.408493 4.672912 8.125106 5.877460 5.188546 45 H 9.249195 9.498280 2.735440 10.614034 10.840231 46 H 7.330494 6.551098 2.673395 8.581731 7.912440 47 H 11.257766 11.134431 4.655195 12.619606 12.511556 48 H 9.761868 8.771619 4.633866 10.983991 10.096343 21 22 23 24 25 21 C 0.000000 22 C 6.837615 0.000000 23 C 4.756614 8.826060 0.000000 24 C 7.934295 2.536679 9.768364 0.000000 25 C 2.091511 7.702229 5.217846 8.162773 0.000000 26 C 9.018161 3.022595 11.072160 1.401364 9.328237 27 C 8.099932 3.766751 9.714109 1.400856 7.980304 28 C 10.094436 4.404392 12.174935 2.421961 10.202342 29 C 9.280705 4.948085 10.948943 2.422023 8.981695 30 C 10.212147 5.203033 12.118503 2.791753 10.044060 31 C 11.474470 6.616785 13.395530 4.229700 11.162987 32 H 4.769782 4.230504 4.838544 5.697218 5.924851 33 H 3.245743 3.817181 6.102059 4.692248 3.888669 34 H 2.642763 4.444615 5.188138 5.971768 4.134687 35 H 6.321326 4.869951 5.694319 4.863365 6.510844 36 H 5.984587 5.798472 4.302647 6.375298 6.461721 37 H 6.875171 4.677864 5.930702 5.330847 7.535790 38 H 3.770896 5.622249 5.057093 5.622971 3.251055 39 H 4.680629 7.217168 3.372270 7.354255 4.238219 40 H 4.581344 8.524367 2.163054 9.986761 5.829423 41 H 5.641994 9.388799 2.141532 9.781223 5.300260 42 H 1.081185 6.861737 4.882295 8.273466 3.152428 43 H 7.557357 1.079922 9.796664 2.941687 8.488253 44 H 3.135850 8.551611 5.751298 8.774868 1.080504 45 H 9.162810 2.726982 11.317245 2.161991 9.694801 46 H 7.454534 4.031059 8.803285 2.146684 7.218527 47 H 10.968917 5.068212 13.169587 3.406310 11.139139 48 H 9.609843 5.890331 11.100714 3.406704 9.085815 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152502 8.075689 7.531519 8.391745 33 H 5.792488 4.971235 6.891872 6.215535 7.072663 34 H 7.002666 6.439301 8.235016 7.760564 8.567866 35 H 6.183728 4.662337 7.124154 5.845681 6.978167 36 H 7.651031 6.349328 8.708661 7.584853 8.678722 37 H 6.461470 5.534657 7.555094 6.775391 7.690735 38 H 6.961905 5.267004 7.824652 6.356931 7.560506 39 H 8.745061 6.945534 9.631529 8.025137 9.310925 40 H 11.157681 10.230723 12.393440 11.562693 12.577938 41 H 11.162477 9.422387 12.094543 10.502184 11.793676 42 H 9.287568 8.600474 10.443466 9.835941 10.691496 43 H 2.916136 4.304231 4.246810 5.302411 5.276915 44 H 9.947045 8.448404 10.720333 9.340838 10.442115 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398278 3.329258 0.000000 34 H 9.946549 2.562215 1.782545 0.000000 35 H 8.226752 3.061651 4.269405 4.699609 0.000000 36 H 9.963286 2.502437 4.747913 4.521920 1.777485 37 H 9.003338 2.488116 4.909120 4.831507 1.774753 38 H 8.740966 4.038715 2.567894 3.507069 3.450577 39 H 10.467915 4.300899 4.513774 4.670745 3.444592 40 H 13.942980 4.520699 6.127512 4.696284 6.453978 41 H 12.943898 5.785595 6.577219 6.217410 5.484801 42 H 12.000519 4.678450 3.636489 2.534679 6.707174 43 H 6.618985 5.166602 4.632092 5.206454 5.932549 44 H 11.472928 6.864989 4.778288 5.186482 7.124803 45 H 4.587358 6.825832 5.997058 7.006734 6.639152 46 H 4.600729 5.592528 4.467599 5.939391 3.821953 47 H 2.674336 8.951076 7.786613 9.075116 8.138877 48 H 2.673181 8.067937 6.701159 8.300429 6.074076 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963684 4.801168 0.000000 39 H 3.095276 4.632509 2.390034 0.000000 40 H 4.975816 6.201111 5.988400 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297650 42 H 6.205327 6.991521 4.582184 5.346320 4.212437 43 H 6.842735 5.655009 6.600571 8.272126 9.365256 44 H 7.148480 8.296889 3.768112 4.599106 6.604727 45 H 7.950783 6.661178 7.482021 9.248880 11.196660 46 H 5.533218 4.945328 4.345667 5.923628 9.468728 47 H 9.688951 8.460617 8.858937 10.691141 13.301297 48 H 7.840327 7.199126 6.449396 8.003753 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127982 0.000000 43 H 10.431173 7.512958 0.000000 44 H 5.503119 4.168857 9.340947 0.000000 45 H 11.600628 9.310458 2.267130 10.392914 0.000000 46 H 8.400500 8.022418 4.774022 7.655014 4.295394 47 H 13.147681 11.271159 4.702806 11.667627 2.461276 48 H 10.446571 10.255587 6.322282 9.330452 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733099510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000003 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000876 -0.000003292 -0.000002016 2 9 0.000000548 -0.000002455 -0.000000115 3 9 -0.000000241 0.000001281 0.000000635 4 8 -0.000000224 0.000001445 0.000000682 5 7 0.000000143 -0.000001121 0.000003205 6 7 0.000000115 -0.000000168 -0.000001626 7 7 -0.000000203 0.000000411 0.000004067 8 7 -0.000000016 -0.000001304 0.000005341 9 7 -0.000000535 0.000002720 -0.000001097 10 6 -0.000000174 0.000000099 0.000000189 11 6 0.000000227 -0.000000484 -0.000001599 12 6 0.000000150 -0.000001407 0.000001536 13 6 0.000000007 0.000000338 0.000000287 14 6 -0.000000028 0.000001031 -0.000002727 15 6 0.000000300 -0.000001013 -0.000001544 16 6 -0.000000003 -0.000000872 0.000000076 17 6 -0.000000386 0.000001890 0.000000672 18 6 0.000000292 -0.000001196 -0.000001666 19 6 0.000000234 -0.000000615 0.000000342 20 6 -0.000000538 0.000002245 0.000000757 21 6 -0.000000039 -0.000002076 0.000003850 22 6 0.000000610 -0.000002680 -0.000001900 23 6 -0.000000301 0.000000979 0.000000450 24 6 0.000000185 -0.000000317 -0.000001549 25 6 -0.000000397 0.000000035 0.000005070 26 6 0.000000439 -0.000001084 -0.000001954 27 6 -0.000000150 0.000001323 -0.000001177 28 6 0.000000151 -0.000000376 -0.000001836 29 6 -0.000000339 0.000002112 -0.000000925 30 6 -0.000000240 0.000001276 -0.000001388 31 6 -0.000000339 0.000002109 -0.000001127 32 1 0.000000382 -0.000001411 -0.000001878 33 1 0.000000228 -0.000001471 0.000001559 34 1 0.000000502 -0.000002536 0.000001036 35 1 -0.000000263 0.000001996 -0.000002389 36 1 -0.000000139 0.000001491 -0.000002699 37 1 0.000000095 0.000000654 -0.000004014 38 1 -0.000000500 0.000001510 0.000001868 39 1 -0.000000652 0.000002943 0.000000820 40 1 0.000000290 -0.000001604 0.000000034 41 1 -0.000000762 0.000003487 0.000000968 42 1 0.000000448 -0.000003142 0.000003433 43 1 0.000000847 -0.000003764 -0.000002041 44 1 -0.000000578 0.000001045 0.000006214 45 1 0.000000645 -0.000002349 -0.000002404 46 1 -0.000000340 0.000001945 -0.000000745 47 1 0.000000326 -0.000000984 -0.000002157 48 1 -0.000000653 0.000003355 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001707 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 0.000000049 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 16 17 18 52 DE= 7.05D-11 DEPred=-2.50D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00271 0.00317 0.00453 0.00590 Eigenvalues --- 0.00826 0.00939 0.01309 0.01455 0.01489 Eigenvalues --- 0.01565 0.01840 0.01943 0.02090 0.02108 Eigenvalues --- 0.02149 0.02153 0.02186 0.02187 0.02194 Eigenvalues --- 0.02202 0.02211 0.02217 0.02227 0.02238 Eigenvalues --- 0.02272 0.02281 0.02284 0.02311 0.02451 Eigenvalues --- 0.02501 0.02576 0.02792 0.02842 0.04058 Eigenvalues --- 0.04885 0.05120 0.05289 0.05635 0.05697 Eigenvalues --- 0.05721 0.05818 0.06732 0.07029 0.07216 Eigenvalues --- 0.07781 0.08458 0.08759 0.09242 0.12395 Eigenvalues --- 0.14305 0.15091 0.15453 0.15953 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16027 0.16048 0.16096 0.16271 0.17201 Eigenvalues --- 0.17521 0.19739 0.20360 0.21232 0.22109 Eigenvalues --- 0.22496 0.22743 0.23132 0.23738 0.24078 Eigenvalues --- 0.24231 0.24431 0.24915 0.24996 0.25121 Eigenvalues --- 0.25386 0.25952 0.26071 0.27001 0.27905 Eigenvalues --- 0.28487 0.29163 0.29766 0.30751 0.31646 Eigenvalues --- 0.32608 0.33715 0.34027 0.34073 0.34566 Eigenvalues --- 0.34571 0.34642 0.34929 0.34971 0.35175 Eigenvalues --- 0.35476 0.35496 0.35542 0.35626 0.35672 Eigenvalues --- 0.35682 0.35755 0.35912 0.36214 0.36419 Eigenvalues --- 0.37073 0.40092 0.40739 0.42060 0.42602 Eigenvalues --- 0.43025 0.43458 0.44326 0.46077 0.46098 Eigenvalues --- 0.46557 0.46813 0.47319 0.47551 0.47667 Eigenvalues --- 0.48060 0.49350 0.49540 0.50372 0.52351 Eigenvalues --- 0.52885 0.53279 0.55035 0.56559 0.60524 Eigenvalues --- 0.63281 0.66031 1.29955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.90385435D-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: 0.41608 0.58392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 0.00000 -0.00000 1.92747 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 A44 2.09234 -0.00000 -0.00000 0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 -0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09165 A54 1.92505 -0.00000 -0.00000 0.00000 -0.00000 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D115 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.482436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757807 -1.550712 2.613044 2 9 0 -3.555454 -0.924277 1.740455 3 9 0 -6.938807 -0.986703 -1.491120 4 8 0 -0.783507 0.306803 -1.221881 5 7 0 -2.203775 2.004647 0.784477 6 7 0 1.569203 -1.036965 0.238663 7 7 0 -1.994669 2.742595 -0.325324 8 7 0 -3.829705 3.466302 0.764818 9 7 0 8.696816 0.780426 -1.731129 10 6 0 -1.506664 -0.179504 -0.116723 11 6 0 -0.867569 -1.537876 0.290939 12 6 0 -1.387729 0.834057 1.046894 13 6 0 -2.976278 -0.397515 -0.489790 14 6 0 -0.783455 -2.491135 -0.903817 15 6 0 0.498717 -1.349552 0.899586 16 6 0 -3.934628 -0.764326 0.453201 17 6 0 -3.420334 -0.237596 -1.803043 18 6 0 2.669094 -0.932667 1.066648 19 6 0 -5.270065 -0.968418 0.152999 20 6 0 -4.752107 -0.433371 -2.158056 21 6 0 -3.306586 2.438592 1.412937 22 6 0 2.416185 -1.173746 2.389661 23 6 0 -5.651870 -0.795513 -1.168823 24 6 0 3.973880 -0.574165 0.479468 25 6 0 -2.993491 3.608020 -0.292590 26 6 0 5.158058 -0.666380 1.223136 27 6 0 4.034254 -0.132010 -0.848407 28 6 0 6.375312 -0.316841 0.660589 29 6 0 5.247064 0.218538 -1.422327 30 6 0 6.420954 0.127797 -0.666379 31 6 0 7.681614 0.489288 -1.256083 32 1 0 -1.519502 -1.969450 1.057596 33 1 0 -0.343395 1.144265 1.131717 34 1 0 -1.718772 0.407355 1.993558 35 1 0 -0.125089 -2.073246 -1.666105 36 1 0 -1.773499 -2.650973 -1.336816 37 1 0 -0.383539 -3.455391 -0.583225 38 1 0 -1.026493 1.241683 -1.341735 39 1 0 -2.695119 0.039248 -2.559146 40 1 0 -5.980299 -1.248878 0.920530 41 1 0 -5.093713 -0.310243 -3.178582 42 1 0 -3.674633 1.985539 2.323017 43 1 0 3.095475 -1.143400 3.228634 44 1 0 -3.115057 4.364798 -1.054166 45 1 0 5.135327 -1.024931 2.246403 46 1 0 3.117390 -0.064844 -1.421917 47 1 0 7.289522 -0.391398 1.238457 48 1 0 5.290731 0.562891 -2.449464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445003 0.000000 3 F 8.740717 4.679107 0.000000 4 O 4.531298 4.239656 6.295503 0.000000 5 N 4.975460 3.364451 6.045415 2.987524 0.000000 6 N 2.561247 5.341366 8.682217 3.078010 4.876953 7 N 5.885797 4.488813 6.301685 2.864229 1.349055 8 N 7.044973 4.506026 5.880903 4.817543 2.186429 9 N 9.345261 12.848192 15.736996 9.505797 11.253882 10 C 3.802587 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351335 2.387160 3.818179 12 C 3.569772 2.876074 6.369549 2.406329 1.450888 13 C 4.990074 2.363666 4.129338 2.416664 2.826818 14 C 3.953251 4.138985 6.363693 2.815958 5.007963 15 C 1.744572 4.162238 7.820735 2.981314 4.308986 16 C 5.225158 1.351436 3.585376 3.725961 3.282196 17 C 6.219562 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260918 9.942678 4.323669 5.696691 19 C 6.536523 2.337062 2.342682 4.862683 4.317409 20 C 7.373669 4.107476 2.352155 4.144160 4.593085 21 C 5.820145 3.387933 5.775744 4.225248 1.341441 22 C 1.715290 6.012003 10.129724 5.047108 5.832909 23 C 7.480428 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642221 11.096852 5.128687 6.701247 25 C 7.009099 4.999079 6.173611 4.079907 2.086752 26 C 4.698521 8.732665 12.401771 6.498261 7.843685 27 C 4.972872 8.058136 11.025046 4.852099 6.792982 28 C 6.073786 10.007757 13.503493 7.428413 8.888497 29 C 6.290301 9.423032 12.245520 6.034547 7.973403 30 C 6.755978 10.316416 13.431512 7.228063 8.945026 31 C 8.189679 11.715337 14.696615 8.467157 10.206915 32 H 2.789426 2.388260 6.068822 3.304396 4.041815 33 H 3.266478 3.868689 7.410786 2.536625 2.078904 34 H 3.217333 2.282697 6.429240 3.350206 2.061176 35 H 4.400417 4.969124 6.902024 2.509080 5.191868 36 H 4.818659 3.953029 5.428997 3.121175 5.134181 37 H 3.891864 4.676224 7.063301 3.836920 5.915731 38 H 5.159600 4.537282 6.320085 0.973348 2.547329 39 H 6.418896 4.489447 4.494680 2.348217 3.909479 40 H 6.953976 2.580216 2.608357 5.832385 4.986590 41 H 8.325982 5.190396 2.590270 4.773604 5.423679 42 H 5.677650 2.969951 5.834097 4.872685 2.128590 43 H 2.451437 6.818911 11.089970 6.079200 6.630697 44 H 7.964972 5.998181 6.591704 4.683116 3.127517 45 H 4.424200 8.706078 12.639432 6.988212 8.073288 46 H 4.904727 7.434115 10.098599 3.923663 6.120928 47 H 6.774717 10.869658 14.500010 8.468444 9.801521 48 H 7.116439 9.900611 12.364516 6.202331 8.288826 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614845 10.960577 13.052104 0.000000 10 C 3.212864 2.969903 4.411977 10.374910 0.000000 11 C 2.488273 4.469068 5.834433 10.046927 1.555573 12 C 3.591296 2.427730 3.601601 10.460322 1.547726 13 C 4.647681 3.294070 4.151080 11.797864 1.531821 14 C 2.992469 5.403112 6.896016 10.062957 2.546799 15 C 1.296329 4.946013 6.476562 8.869402 2.534452 16 C 5.514754 4.082651 4.243387 12.911659 2.561610 17 C 5.450048 3.619076 4.525523 12.160051 2.551310 18 C 1.380652 6.098838 7.853434 6.862629 4.405062 19 C 6.840148 4.972788 4.702734 14.201484 3.854650 20 C 6.787308 4.587933 4.959987 13.510333 3.842446 21 C 6.101781 2.198885 1.322839 12.518639 3.526189 22 C 2.315790 6.493420 7.948667 7.761831 4.760170 23 C 7.360924 5.157985 5.022182 14.445918 4.320777 24 C 2.460619 6.875476 8.792198 5.387744 5.526985 25 C 6.532709 1.321998 1.355525 12.113132 4.072705 26 C 3.739840 8.073435 9.902980 4.831535 6.815481 27 C 2.842031 6.699618 8.797283 4.832310 5.589220 28 C 4.878041 8.965977 10.884181 3.509087 7.921402 29 C 4.226326 7.747062 9.885307 3.508827 6.890273 30 C 5.071022 8.819082 10.875199 2.595990 7.952589 31 C 6.474974 9.978686 12.060561 1.158044 9.282773 32 H 3.328705 4.933722 5.913557 10.941295 2.140817 33 H 3.035349 2.721090 4.204857 9.489662 2.159667 34 H 3.997061 3.302526 3.914460 11.067834 2.200609 35 H 2.751844 5.337167 7.093670 9.272200 2.809910 36 H 4.032469 5.492049 6.787186 11.025311 2.769113 37 H 3.215196 6.409155 7.848765 10.085270 3.494348 38 H 3.798359 2.055041 4.152649 9.742028 1.936747 39 H 5.212524 3.576126 4.907211 11.446009 2.725015 40 H 7.583194 5.776613 5.184808 15.052145 4.715175 41 H 7.523306 5.202400 5.604499 13.909111 4.717944 42 H 6.401396 3.226317 2.155155 13.074447 3.916610 43 H 3.358685 7.324011 8.676282 7.724984 5.770632 44 H 7.265862 2.101910 2.150981 12.362295 4.910846 45 H 4.092482 8.464329 10.135979 5.635981 7.100362 46 H 2.469702 5.934423 8.094006 5.651556 4.806095 47 H 5.842807 9.922879 11.778939 3.488853 8.902488 48 H 4.861619 7.895577 10.096720 3.487799 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059924 0.000000 15 C 1.507532 2.889381 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840997 4.494030 17 C 3.548534 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424875 5.880401 4.269854 2.216357 19 C 4.441316 4.372700 2.449605 4.854399 5.829366 20 C 4.723044 4.816339 2.436794 4.643027 6.144893 21 C 4.797914 2.527950 3.431177 6.002977 5.393876 22 C 3.914111 4.506002 6.162178 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162056 6.512680 24 C 4.940031 5.572424 7.019642 5.312296 3.585314 25 C 5.598241 3.473840 4.010423 6.515945 6.180156 26 C 6.159276 6.717864 8.317081 6.569265 4.720261 27 C 5.225173 5.824375 7.024718 5.364593 4.127699 28 C 7.354379 7.857391 9.422426 7.643485 5.971430 29 C 6.588550 7.106081 8.298946 6.631616 5.513345 30 C 7.537472 8.025561 9.413560 7.669335 6.301404 31 C 8.921390 9.363522 10.722141 8.981337 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721650 1.089879 2.897612 4.203669 3.033274 35 H 2.160537 4.172174 3.510138 1.090486 2.737817 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162246 4.697345 4.010191 1.092017 2.722437 38 H 3.227511 2.449939 2.685972 3.766267 3.750238 39 H 3.735003 3.917208 2.133553 3.577347 4.908379 40 H 5.159449 5.044432 3.426071 5.646116 6.479833 41 H 5.604013 5.735712 3.423558 5.339398 6.999064 42 H 4.942004 2.860827 3.752136 6.229925 5.528638 43 H 4.948876 5.363715 7.158855 5.825773 3.494297 44 H 6.457715 4.456933 4.797646 7.243120 7.037777 45 H 6.334170 6.888026 8.583620 6.863353 4.839157 46 H 4.580785 5.215280 6.173518 4.622976 3.727907 47 H 8.291582 8.765450 10.410261 8.612270 6.866434 48 H 7.060289 7.543200 8.550213 6.972219 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383896 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402089 4.185385 6.869793 4.129214 4.805174 22 C 6.652092 7.247075 1.368373 8.007700 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745807 1.475049 9.258107 9.116974 25 C 4.534243 4.153604 7.384460 5.130802 4.785973 26 C 9.125752 9.106614 2.508055 10.487239 10.473687 27 C 8.099203 7.516206 2.484381 9.395357 8.888539 28 C 10.321730 10.101011 3.778912 11.674631 11.479451 29 C 9.422690 8.687737 3.763801 10.700491 10.047372 30 C 10.454063 9.913448 4.266664 11.770854 11.286155 31 C 11.808060 11.139155 5.704594 13.109402 12.500491 32 H 2.765945 3.846522 4.315013 3.985861 4.811412 33 H 4.123113 4.471007 3.659641 5.449165 5.722612 34 H 2.942032 4.210160 4.680619 4.229904 5.209975 35 H 4.551628 3.774519 4.071403 5.567815 4.933609 36 H 3.381431 2.958685 5.335339 4.156502 3.803196 37 H 4.574521 4.589583 4.290080 5.532196 5.540495 38 H 3.962717 2.851586 4.917873 5.012652 4.165620 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335501 4.693758 7.094876 3.997530 5.205006 43 H 7.567633 8.282150 2.213683 8.914730 9.544900 44 H 5.408491 4.672906 8.125109 5.877457 5.188539 45 H 9.249193 9.498275 2.735441 10.614034 10.840228 46 H 7.330505 6.551101 2.673395 8.581737 7.912439 47 H 11.257764 11.134423 4.655195 12.619604 12.511550 48 H 9.761876 8.771618 4.633866 10.983994 10.096339 21 22 23 24 25 21 C 0.000000 22 C 6.837623 0.000000 23 C 4.756603 8.826062 0.000000 24 C 7.934309 2.536680 9.768363 0.000000 25 C 2.091511 7.702231 5.217840 8.162782 0.000000 26 C 9.018153 3.022593 11.072158 1.401365 9.328220 27 C 8.099975 3.766755 9.714108 1.400856 7.980348 28 C 10.094433 4.404391 12.174932 2.421961 10.202331 29 C 9.280748 4.948089 10.948941 2.422024 8.981739 30 C 10.212168 5.203035 12.118499 2.791754 10.044076 31 C 11.474493 6.616787 13.395526 4.229700 11.163005 32 H 4.769777 4.230505 4.838547 5.697218 5.924848 33 H 3.245746 3.817183 6.102059 4.692259 3.888669 34 H 2.642763 4.444620 5.188140 5.971778 4.134688 35 H 6.321322 4.869950 5.694313 4.863361 6.510842 36 H 5.984577 5.798472 4.302641 6.375295 6.461716 37 H 6.875165 4.677863 5.930699 5.330842 7.535787 38 H 3.770894 5.622246 5.057092 5.622972 3.251052 39 H 4.680619 7.217165 3.372270 7.354250 4.238211 40 H 4.581336 8.524373 2.163054 9.986764 5.829421 41 H 5.641982 9.388798 2.141532 9.781218 5.300251 42 H 1.081185 6.861748 4.882280 8.273482 3.152428 43 H 7.557367 1.079922 9.796667 2.941689 8.488258 44 H 3.135850 8.551612 5.751293 8.774875 1.080504 45 H 9.162780 2.726976 11.317244 2.161991 9.694762 46 H 7.454600 4.031064 8.803286 2.146684 7.218599 47 H 10.968901 5.068210 13.169583 3.406310 11.139112 48 H 9.609904 5.890336 11.100712 3.406705 9.085882 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152498 8.075693 7.531514 8.391744 33 H 5.792477 4.971275 6.891866 6.215573 7.072679 34 H 7.002660 6.439331 8.235014 7.760592 8.567880 35 H 6.183740 4.662313 7.124162 5.845659 6.978161 36 H 7.651042 6.349308 8.708669 7.584834 8.678716 37 H 6.461487 5.534625 7.555106 6.775362 7.690726 38 H 6.961892 5.267025 7.824641 6.356951 7.560510 39 H 8.745053 6.945532 9.631521 8.025133 9.310918 40 H 11.157683 10.230728 12.393441 11.562697 12.577941 41 H 11.162471 9.422381 12.094536 10.502176 11.793668 42 H 9.287564 8.600516 10.443468 9.835983 10.691519 43 H 2.916131 4.304239 4.246809 5.302419 5.276920 44 H 9.947025 8.448447 10.720319 9.340882 10.442130 45 H 1.084505 3.404044 2.133955 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398295 3.329256 0.000000 34 H 9.946564 2.562213 1.782545 0.000000 35 H 8.226744 3.061651 4.269409 4.699610 0.000000 36 H 9.963279 2.502437 4.747914 4.521919 1.777485 37 H 9.003328 2.488116 4.909121 4.831507 1.774753 38 H 8.740970 4.038715 2.567894 3.507069 3.450579 39 H 10.467908 4.300903 4.513772 4.670746 3.444591 40 H 13.942982 4.520700 6.127513 4.696287 6.453971 41 H 12.943888 5.785599 6.577218 6.217411 5.484796 42 H 12.000545 4.678442 3.636493 2.534680 6.707167 43 H 6.618990 5.166602 4.632095 5.206460 5.932548 44 H 11.472945 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825842 5.997027 7.006714 6.639176 46 H 4.600729 5.592519 4.467665 5.939436 3.821907 47 H 2.674336 8.951081 7.786596 9.075106 8.138891 48 H 2.673181 8.067929 6.701211 8.300468 6.074042 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963686 4.801169 0.000000 39 H 3.095281 4.632512 2.390032 0.000000 40 H 4.975806 6.201105 5.988400 4.955787 0.000000 41 H 4.460375 6.230054 4.724908 2.501819 4.297649 42 H 6.205314 6.991513 4.582181 5.346308 4.212424 43 H 6.842734 5.655007 6.600569 8.272124 9.365263 44 H 7.148477 8.296887 3.768110 4.599098 6.604726 45 H 7.950807 6.661217 7.481998 9.248873 11.196662 46 H 5.533181 4.945271 4.345711 5.923629 9.468735 47 H 9.688965 8.460640 8.858919 10.691131 13.301297 48 H 7.840297 7.199081 6.449429 8.003751 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127968 0.000000 43 H 10.431173 7.512973 0.000000 44 H 5.503111 4.168857 9.340949 0.000000 45 H 11.600625 9.310435 2.267114 10.392871 0.000000 46 H 8.400494 8.022480 4.774033 7.655088 4.295394 47 H 13.147674 11.271149 4.702801 11.667596 2.461275 48 H 10.446562 10.255645 6.322292 9.330521 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732184328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2826 2627. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003208 -0.000002056 2 9 0.000000518 -0.000002420 -0.000000169 3 9 -0.000000256 0.000001279 0.000000630 4 8 -0.000000304 0.000001421 0.000000646 5 7 0.000000151 -0.000001110 0.000003036 6 7 0.000000186 -0.000000202 -0.000001416 7 7 -0.000000359 0.000000324 0.000003938 8 7 -0.000000056 -0.000001205 0.000005269 9 7 -0.000000388 0.000002778 -0.000001133 10 6 0.000000030 0.000000029 0.000000234 11 6 0.000000297 -0.000000431 -0.000001485 12 6 0.000000222 -0.000001455 0.000001487 13 6 0.000000004 0.000000361 0.000000377 14 6 -0.000000030 0.000001028 -0.000002712 15 6 0.000000228 -0.000001088 -0.000001634 16 6 0.000000105 -0.000000908 0.000000289 17 6 -0.000000508 0.000001919 0.000000531 18 6 0.000000497 -0.000001104 -0.000001810 19 6 0.000000077 -0.000000603 0.000000195 20 6 -0.000000552 0.000002237 0.000000773 21 6 0.000000022 -0.000001983 0.000003933 22 6 0.000000696 -0.000002693 -0.000002047 23 6 -0.000000219 0.000001002 0.000000466 24 6 0.000000063 -0.000000334 -0.000001562 25 6 -0.000000265 0.000000001 0.000005240 26 6 0.000000284 -0.000001145 -0.000002066 27 6 -0.000000135 0.000001342 -0.000000964 28 6 0.000000231 -0.000000337 -0.000002035 29 6 -0.000000283 0.000002147 -0.000000834 30 6 -0.000000051 0.000001311 -0.000001391 31 6 -0.000000726 0.000001987 -0.000001009 32 1 0.000000385 -0.000001421 -0.000001915 33 1 0.000000180 -0.000001448 0.000001579 34 1 0.000000448 -0.000002589 0.000001057 35 1 -0.000000257 0.000002004 -0.000002408 36 1 -0.000000162 0.000001474 -0.000002715 37 1 0.000000105 0.000000656 -0.000004026 38 1 -0.000000458 0.000001530 0.000001890 39 1 -0.000000619 0.000002915 0.000000812 40 1 0.000000319 -0.000001595 0.000000059 41 1 -0.000000741 0.000003476 0.000001010 42 1 0.000000417 -0.000003161 0.000003487 43 1 0.000000907 -0.000003737 -0.000001997 44 1 -0.000000598 0.000001027 0.000006227 45 1 0.000000647 -0.000002444 -0.000002389 46 1 -0.000000348 0.000002004 -0.000000741 47 1 0.000000312 -0.000001046 -0.000002177 48 1 -0.000000671 0.000003414 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000074 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 16 17 18 53 DE= -8.00D-11 DEPred=-2.48D-11 R= 3.22D+00 Trust test= 3.22D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00160 0.00252 0.00382 0.00501 0.00569 Eigenvalues --- 0.00866 0.00933 0.01266 0.01456 0.01490 Eigenvalues --- 0.01563 0.01841 0.01950 0.02089 0.02108 Eigenvalues --- 0.02149 0.02154 0.02185 0.02187 0.02192 Eigenvalues --- 0.02202 0.02211 0.02217 0.02223 0.02238 Eigenvalues --- 0.02272 0.02282 0.02284 0.02311 0.02470 Eigenvalues --- 0.02501 0.02617 0.02795 0.02834 0.04061 Eigenvalues --- 0.04874 0.05103 0.05279 0.05634 0.05681 Eigenvalues --- 0.05717 0.05845 0.06691 0.06828 0.07047 Eigenvalues --- 0.07767 0.08436 0.08702 0.09227 0.12324 Eigenvalues --- 0.13971 0.14957 0.15483 0.15950 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16035 0.16045 0.16098 0.16271 0.17210 Eigenvalues --- 0.17478 0.19803 0.20437 0.20723 0.22105 Eigenvalues --- 0.22460 0.22749 0.23140 0.23786 0.24058 Eigenvalues --- 0.24221 0.24391 0.24911 0.24993 0.25129 Eigenvalues --- 0.25377 0.25955 0.26075 0.26966 0.27879 Eigenvalues --- 0.28340 0.29135 0.29707 0.30806 0.31547 Eigenvalues --- 0.32615 0.33666 0.34017 0.34080 0.34556 Eigenvalues --- 0.34574 0.34642 0.34929 0.34974 0.35110 Eigenvalues --- 0.35475 0.35495 0.35531 0.35622 0.35655 Eigenvalues --- 0.35685 0.35746 0.35915 0.36231 0.36411 Eigenvalues --- 0.36983 0.40032 0.40595 0.42048 0.42475 Eigenvalues --- 0.42854 0.43374 0.44318 0.45968 0.46109 Eigenvalues --- 0.46464 0.46767 0.47304 0.47535 0.47665 Eigenvalues --- 0.48051 0.49194 0.49535 0.50188 0.52336 Eigenvalues --- 0.52888 0.53247 0.55028 0.56547 0.60428 Eigenvalues --- 0.63372 0.65985 1.29942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.32199304D-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: 0.20463 0.79537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 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 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.916827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550710 2.613051 2 9 0 -3.555455 -0.924276 1.740458 3 9 0 -6.938803 -0.986709 -1.491121 4 8 0 -0.783505 0.306802 -1.221877 5 7 0 -2.203776 2.004651 0.784471 6 7 0 1.569203 -1.036961 0.238668 7 7 0 -1.994662 2.742599 -0.325328 8 7 0 -3.829718 3.466294 0.764788 9 7 0 8.696814 0.780426 -1.731135 10 6 0 -1.506663 -0.179502 -0.116718 11 6 0 -0.867568 -1.537873 0.290950 12 6 0 -1.387731 0.834063 1.046896 13 6 0 -2.976277 -0.397516 -0.489787 14 6 0 -0.783457 -2.491137 -0.903801 15 6 0 0.498719 -1.349547 0.899594 16 6 0 -3.934627 -0.764327 0.453204 17 6 0 -3.420330 -0.237598 -1.803040 18 6 0 2.669097 -0.932666 1.066651 19 6 0 -5.270064 -0.968421 0.152999 20 6 0 -4.752103 -0.433375 -2.158055 21 6 0 -3.306600 2.438588 1.412916 22 6 0 2.416191 -1.173745 2.389665 23 6 0 -5.651867 -0.795516 -1.168823 24 6 0 3.973882 -0.574164 0.479469 25 6 0 -2.993492 3.608016 -0.292610 26 6 0 5.158066 -0.666419 1.223122 27 6 0 4.034248 -0.131969 -0.848393 28 6 0 6.375319 -0.316880 0.660573 29 6 0 5.247057 0.218579 -1.422315 30 6 0 6.420954 0.127798 -0.666382 31 6 0 7.681613 0.489289 -1.256087 32 1 0 -1.519500 -1.969443 1.057609 33 1 0 -0.343398 1.144272 1.131721 34 1 0 -1.718777 0.407364 1.993560 35 1 0 -0.125090 -2.073253 -1.666092 36 1 0 -1.773501 -2.650976 -1.336799 37 1 0 -0.383542 -3.455392 -0.583206 38 1 0 -1.026489 1.241681 -1.341733 39 1 0 -2.695115 0.039247 -2.559143 40 1 0 -5.980298 -1.248881 0.920530 41 1 0 -5.093708 -0.310247 -3.178581 42 1 0 -3.674656 1.985534 2.322992 43 1 0 3.095483 -1.143398 3.228636 44 1 0 -3.115053 4.364793 -1.054188 45 1 0 5.135339 -1.025004 2.246377 46 1 0 3.117379 -0.064773 -1.421892 47 1 0 7.289534 -0.391470 1.238429 48 1 0 5.290719 0.562964 -2.449441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531300 4.239656 6.295503 0.000000 5 N 4.975471 3.364455 6.045414 2.987523 0.000000 6 N 2.561247 5.341366 8.682215 3.078006 4.876954 7 N 5.885804 4.488821 6.301693 2.864230 1.349055 8 N 7.044987 4.506025 5.880881 4.817535 2.186429 9 N 9.345260 12.848193 15.736991 9.505793 11.253882 10 C 3.802591 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569782 2.876076 6.369548 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953247 4.138978 6.363689 2.815960 5.007962 15 C 1.744572 4.162239 7.820735 2.981313 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260920 9.942678 4.323667 5.696696 19 C 6.536529 2.337062 2.342681 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820161 3.387930 5.775724 4.225241 1.341441 22 C 1.715290 6.012009 10.129728 5.047108 5.832919 23 C 7.480433 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642223 11.096851 5.128684 6.701252 25 C 7.009109 4.999084 6.173606 4.079902 2.086752 26 C 4.698521 8.732672 12.401771 6.498264 7.843708 27 C 4.972871 8.058132 11.025041 4.852087 6.792962 28 C 6.073786 10.007764 13.503492 7.428415 8.888517 29 C 6.290300 9.423028 12.245515 6.034536 7.973385 30 C 6.755977 10.316417 13.431508 7.228059 8.945028 31 C 8.189678 11.715337 14.696611 8.467153 10.206915 32 H 2.789425 2.388256 6.068824 3.304396 4.041814 33 H 3.266486 3.868690 7.410785 2.536626 2.078904 34 H 3.217347 2.282698 6.429239 3.350206 2.061176 35 H 4.400413 4.969118 6.902019 2.509083 5.191869 36 H 4.818656 3.953020 5.428991 3.121177 5.134178 37 H 3.891858 4.676216 7.063296 3.836922 5.915730 38 H 5.159602 4.537284 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348217 3.909474 40 H 6.953982 2.580217 2.608357 5.832385 4.986592 41 H 8.325987 5.190396 2.590270 4.773604 5.423674 42 H 5.677670 2.969941 5.834067 4.872678 2.128591 43 H 2.451438 6.818919 11.089975 6.079201 6.630709 44 H 7.964980 5.998187 6.591703 4.683111 3.127517 45 H 4.424201 8.706090 12.639433 6.988219 8.073327 46 H 4.904725 7.434105 10.098591 3.923642 6.120886 47 H 6.774717 10.869668 14.500011 8.468449 9.801551 48 H 7.116437 9.900602 12.364508 6.202316 8.288794 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614844 10.960569 13.052108 0.000000 10 C 3.212863 2.969905 4.411969 10.374909 0.000000 11 C 2.488272 4.469069 5.834427 10.046927 1.555573 12 C 3.591298 2.427730 3.601601 10.460324 1.547726 13 C 4.647679 3.294075 4.151065 11.797861 1.531821 14 C 2.992469 5.403114 6.896005 10.062958 2.546798 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082659 4.243377 12.911658 2.561610 17 C 5.450046 3.619079 4.525500 12.160046 2.551310 18 C 1.380651 6.098838 7.853443 6.862628 4.405063 19 C 6.840147 4.972798 4.702720 14.201482 3.854650 20 C 6.787305 4.587938 4.959962 13.510327 3.842446 21 C 6.101783 2.198885 1.322839 12.518646 3.526181 22 C 2.315790 6.493424 7.948683 7.761830 4.760173 23 C 7.360922 5.157993 5.022161 14.445914 4.320777 24 C 2.460619 6.875473 8.792205 5.387743 5.526985 25 C 6.532707 1.321998 1.355526 12.113128 4.072701 26 C 3.739837 8.073452 9.903012 4.831535 6.815487 27 C 2.842034 6.699589 8.797261 4.832310 5.589212 28 C 4.878039 8.965991 10.884211 3.509087 7.921407 29 C 4.226328 7.747035 9.885288 3.508827 6.890267 30 C 5.071022 8.819076 10.875205 2.595990 7.952588 31 C 6.474973 9.978678 12.060565 1.158044 9.282771 32 H 3.328705 4.933724 5.913551 10.941295 2.140817 33 H 3.035352 2.721087 4.204861 9.489666 2.159667 34 H 3.997066 3.302526 3.914461 11.067839 2.200609 35 H 2.751844 5.337170 7.093661 9.272201 2.809910 36 H 4.032470 5.492052 6.787171 11.025312 2.769112 37 H 3.215198 6.409158 7.848755 10.085274 3.494348 38 H 3.798354 2.055041 4.152641 9.742022 1.936747 39 H 5.212522 3.576126 4.907188 11.446003 2.725016 40 H 7.583193 5.776623 5.184798 15.052144 4.715175 41 H 7.523304 5.202404 5.604471 13.909104 4.717944 42 H 6.401401 3.226317 2.155155 13.074459 3.916601 43 H 3.358685 7.324015 8.676302 7.724981 5.770635 44 H 7.265857 2.101910 2.150981 12.362287 4.910844 45 H 4.092476 8.464362 10.136031 5.635981 7.100372 46 H 2.469708 5.934371 8.093958 5.651556 4.806080 47 H 5.842804 9.922904 11.778983 3.488853 8.902495 48 H 4.861622 7.895533 10.096681 3.487798 7.224766 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494030 17 C 3.548536 3.660882 1.395490 3.583318 4.888723 18 C 3.670965 4.424881 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854393 5.829366 20 C 4.723045 4.816338 2.436794 4.643026 6.144894 21 C 4.797909 2.527950 3.431163 6.002968 5.393878 22 C 3.914111 4.506011 6.162181 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162052 6.512680 24 C 4.940031 5.572429 7.019641 5.312296 3.585314 25 C 5.598238 3.473840 4.010419 6.515941 6.180155 26 C 6.159272 6.717883 8.317084 6.569253 4.720259 27 C 5.225176 5.824362 7.024711 5.364608 4.127701 28 C 7.354376 7.857407 9.422429 7.643476 5.971428 29 C 6.588553 7.106070 8.298939 6.631629 5.513347 30 C 7.537472 8.025564 9.413558 7.669336 6.301404 31 C 8.921390 9.363525 10.722138 8.981338 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859292 1.092729 3.455205 4.189654 2.642381 34 H 2.721651 1.089879 2.897611 4.203670 3.033280 35 H 2.160537 4.172176 3.510136 1.090486 2.737816 36 H 2.170087 4.239848 2.691130 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722437 38 H 3.227511 2.449938 2.685973 3.766269 3.750236 39 H 3.735006 3.917206 2.133553 3.577351 4.908379 40 H 5.159448 5.044433 3.426071 5.646109 6.479833 41 H 5.604014 5.735710 3.423558 5.339398 6.999064 42 H 4.941997 2.860827 3.752117 6.229913 5.528642 43 H 4.948876 5.363725 7.158859 5.825771 3.494297 44 H 6.457712 4.456933 4.797644 7.243116 7.037776 45 H 6.334163 6.888057 8.583627 6.863331 4.839153 46 H 4.580792 5.215250 6.173506 4.623005 3.727911 47 H 8.291578 8.765474 10.410265 8.612254 6.866432 48 H 7.060294 7.543180 8.550203 6.972241 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402078 4.185365 6.869804 4.129199 4.805152 22 C 6.652097 7.247077 1.368373 8.007705 8.521405 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910838 7.745805 1.475049 9.258107 9.116971 25 C 4.534243 4.153594 7.384463 5.130801 4.785963 26 C 9.125756 9.106614 2.508055 10.487242 10.473687 27 C 8.099198 7.516199 2.484381 9.395352 8.888533 28 C 10.321734 10.101010 3.778912 11.674633 11.479449 29 C 9.422685 8.687730 3.763800 10.700486 10.047366 30 C 10.454062 9.913444 4.266663 11.770852 11.286151 31 C 11.808059 11.139150 5.704593 13.109400 12.500486 32 H 2.765944 3.846525 4.315012 3.985861 4.811416 33 H 4.123113 4.471006 3.659648 5.449165 5.722611 34 H 2.942032 4.210158 4.680628 4.229903 5.209973 35 H 4.551623 3.774519 4.071401 5.567809 4.933607 36 H 3.381423 2.958685 5.335338 4.156494 3.803194 37 H 4.574515 4.589584 4.290079 5.532189 5.540494 38 H 3.962719 2.851587 4.917870 5.012654 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335480 4.693734 7.094891 3.997505 5.204978 43 H 7.567639 8.282153 2.213683 8.914736 9.544903 44 H 5.408494 4.672898 8.125110 5.877460 5.188532 45 H 9.249201 9.498277 2.735440 10.614040 10.840229 46 H 7.330495 6.551090 2.673395 8.581728 7.912430 47 H 11.257770 11.134424 4.655195 12.619608 12.511550 48 H 9.761868 8.771608 4.633866 10.983986 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756583 8.826066 0.000000 24 C 7.934319 2.536680 9.768362 0.000000 25 C 2.091511 7.702240 5.217836 8.162783 0.000000 26 C 9.018185 3.022595 11.072159 1.401365 9.328244 27 C 8.099959 3.766752 9.714102 1.400856 7.980320 28 C 10.094463 4.404392 12.174932 2.421961 10.202351 29 C 9.280734 4.948086 10.948935 2.422024 8.981712 30 C 10.212176 5.203034 12.118496 2.791753 10.044073 31 C 11.474501 6.616786 13.395522 4.229699 11.163002 32 H 4.769770 4.230505 4.838549 5.697218 5.924845 33 H 3.245750 3.817192 6.102059 4.692266 3.888670 34 H 2.642764 4.444633 5.188139 5.971786 4.134688 35 H 6.321314 4.869948 5.694308 4.863360 6.510838 36 H 5.984562 5.798470 4.302635 6.375295 6.461709 37 H 6.875156 4.677860 5.930694 5.330844 7.535783 38 H 3.770887 5.622246 5.057094 5.622968 3.251047 39 H 4.680599 7.217167 3.372270 7.354247 4.238197 40 H 4.581325 8.524378 2.163054 9.986765 5.829423 41 H 5.641959 9.388800 2.141532 9.781215 5.300239 42 H 1.081185 6.861771 4.882251 8.273497 3.152428 43 H 7.557389 1.079922 9.796672 2.941688 8.488269 44 H 3.135850 8.551618 5.751292 8.774873 1.080504 45 H 9.162831 2.726981 11.317247 2.161991 9.694804 46 H 7.454560 4.031061 8.803278 2.146684 7.218546 47 H 10.968944 5.068212 13.169585 3.406310 11.139146 48 H 9.609873 5.890332 11.100704 3.406705 9.085836 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792500 4.971260 6.891886 6.215560 7.072683 34 H 7.002682 6.439322 8.235033 7.760585 8.567886 35 H 6.183727 4.662329 7.124151 5.845673 6.978162 36 H 7.651031 6.349321 8.708660 7.584846 8.678717 37 H 6.461471 5.534648 7.555094 6.775383 7.690730 38 H 6.961899 5.267006 7.824646 6.356933 7.560505 39 H 8.745052 6.945524 9.631519 8.025125 9.310913 40 H 11.157687 10.230724 12.393445 11.562693 12.577940 41 H 11.162469 9.422374 12.094533 10.502169 11.793662 42 H 9.287602 8.600505 10.443502 9.835975 10.691532 43 H 2.916135 4.304234 4.246811 5.302414 5.276917 44 H 9.947046 8.448415 10.720337 9.340850 10.442124 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398299 3.329253 0.000000 34 H 9.946570 2.562211 1.782545 0.000000 35 H 8.226745 3.061651 4.269413 4.699612 0.000000 36 H 9.963280 2.502438 4.747914 4.521917 1.777485 37 H 9.003333 2.488116 4.909123 4.831507 1.774753 38 H 8.740964 4.038715 2.567893 3.507068 3.450582 39 H 10.467902 4.300907 4.513771 4.670744 3.444593 40 H 13.942981 4.520699 6.127514 4.696286 6.453965 41 H 12.943881 5.785603 6.577216 6.217409 5.484795 42 H 12.000558 4.678433 3.636499 2.534681 6.707158 43 H 6.618987 5.166602 4.632104 5.206474 5.932545 44 H 11.472937 6.864985 4.778287 5.186482 7.124798 45 H 4.587357 6.825835 5.997064 7.006747 6.639154 46 H 4.600729 5.592526 4.467629 5.939414 3.821941 47 H 2.674336 8.951077 7.786625 9.075132 8.138875 48 H 2.673181 8.067935 6.701187 8.300452 6.074065 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801171 0.000000 39 H 3.095286 4.632516 2.390031 0.000000 40 H 4.975796 6.201096 5.988403 4.955788 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205295 6.991501 4.582174 5.346286 4.212402 43 H 6.842732 5.655004 6.600570 8.272125 9.365270 44 H 7.148471 8.296883 3.768105 4.599085 6.604732 45 H 7.950786 6.661184 7.482013 9.248874 11.196669 46 H 5.533208 4.945315 4.345674 5.923618 9.468727 47 H 9.688950 8.460618 8.858930 10.691131 13.301303 48 H 7.840317 7.199115 6.449402 8.003740 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127938 0.000000 43 H 10.431175 7.513001 0.000000 44 H 5.503101 4.168857 9.340958 0.000000 45 H 11.600623 9.310490 2.267127 10.392912 0.000000 46 H 8.400486 8.022447 4.774026 7.655029 4.295394 47 H 13.147671 11.271196 4.702806 11.667628 2.461276 48 H 10.446553 10.255621 6.322285 9.330468 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734059932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000804 -0.000003030 -0.000001900 2 9 0.000000478 -0.000002415 -0.000000093 3 9 -0.000000313 0.000001273 0.000000592 4 8 -0.000000348 0.000001409 0.000000711 5 7 -0.000000029 -0.000001152 0.000003154 6 7 0.000000015 -0.000000130 -0.000001569 7 7 -0.000000325 0.000000104 0.000003923 8 7 -0.000000102 -0.000001325 0.000005327 9 7 -0.000000545 0.000002735 -0.000001050 10 6 -0.000000034 -0.000000032 0.000000220 11 6 0.000000094 -0.000000362 -0.000001604 12 6 0.000000269 -0.000001424 0.000001459 13 6 -0.000000175 0.000000338 0.000000411 14 6 -0.000000039 0.000000996 -0.000002757 15 6 0.000000460 -0.000001187 -0.000001804 16 6 0.000000269 -0.000000846 -0.000000012 17 6 -0.000000407 0.000001932 0.000000731 18 6 0.000000269 -0.000001126 -0.000001551 19 6 0.000000080 -0.000000613 0.000000203 20 6 -0.000000432 0.000002279 0.000000719 21 6 0.000000249 -0.000001915 0.000003840 22 6 0.000000659 -0.000002885 -0.000001887 23 6 -0.000000261 0.000000968 0.000000618 24 6 0.000000209 -0.000000299 -0.000001566 25 6 -0.000000313 0.000000223 0.000005320 26 6 0.000000425 -0.000001126 -0.000001947 27 6 -0.000000210 0.000001353 -0.000001161 28 6 0.000000144 -0.000000311 -0.000001901 29 6 -0.000000313 0.000002077 -0.000000903 30 6 -0.000000174 0.000001275 -0.000001296 31 6 -0.000000279 0.000002103 -0.000001249 32 1 0.000000408 -0.000001417 -0.000001916 33 1 0.000000186 -0.000001421 0.000001602 34 1 0.000000448 -0.000002617 0.000001025 35 1 -0.000000254 0.000002012 -0.000002395 36 1 -0.000000117 0.000001465 -0.000002690 37 1 0.000000130 0.000000655 -0.000004029 38 1 -0.000000413 0.000001543 0.000001866 39 1 -0.000000647 0.000002896 0.000000817 40 1 0.000000327 -0.000001600 0.000000055 41 1 -0.000000778 0.000003481 0.000000975 42 1 0.000000422 -0.000003140 0.000003401 43 1 0.000000865 -0.000003733 -0.000002088 44 1 -0.000000601 0.000001039 0.000006207 45 1 0.000000610 -0.000002362 -0.000002403 46 1 -0.000000378 0.000001929 -0.000000737 47 1 0.000000325 -0.000000976 -0.000002164 48 1 -0.000000658 0.000003357 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001707 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 0.000000041 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 16 17 18 54 DE= 2.27D-11 DEPred=-3.92D-11 R=-5.81D-01 Trust test=-5.81D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00266 0.00346 0.00458 0.00563 Eigenvalues --- 0.00837 0.00942 0.01336 0.01469 0.01487 Eigenvalues --- 0.01565 0.01840 0.01946 0.02089 0.02108 Eigenvalues --- 0.02149 0.02153 0.02186 0.02188 0.02196 Eigenvalues --- 0.02202 0.02211 0.02218 0.02230 0.02238 Eigenvalues --- 0.02272 0.02281 0.02286 0.02310 0.02469 Eigenvalues --- 0.02501 0.02573 0.02795 0.02827 0.04060 Eigenvalues --- 0.04875 0.05115 0.05281 0.05635 0.05681 Eigenvalues --- 0.05717 0.05822 0.06718 0.06988 0.07138 Eigenvalues --- 0.07789 0.08480 0.08711 0.09230 0.12419 Eigenvalues --- 0.14098 0.14914 0.15343 0.15956 0.15988 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16029 0.16045 0.16099 0.16291 0.17205 Eigenvalues --- 0.17579 0.19875 0.20333 0.20631 0.22103 Eigenvalues --- 0.22456 0.22750 0.23140 0.23748 0.24108 Eigenvalues --- 0.24244 0.24462 0.24907 0.24994 0.25124 Eigenvalues --- 0.25412 0.25957 0.26121 0.27036 0.27899 Eigenvalues --- 0.28400 0.29152 0.29729 0.30725 0.31568 Eigenvalues --- 0.32571 0.33647 0.34040 0.34084 0.34558 Eigenvalues --- 0.34571 0.34643 0.34923 0.34966 0.35136 Eigenvalues --- 0.35473 0.35493 0.35540 0.35627 0.35656 Eigenvalues --- 0.35687 0.35763 0.35911 0.36228 0.36425 Eigenvalues --- 0.37085 0.40110 0.40823 0.42052 0.42576 Eigenvalues --- 0.42857 0.43380 0.44295 0.46094 0.46128 Eigenvalues --- 0.46520 0.46843 0.47348 0.47549 0.47678 Eigenvalues --- 0.48056 0.49392 0.49583 0.50391 0.52320 Eigenvalues --- 0.52890 0.53351 0.55079 0.56557 0.60473 Eigenvalues --- 0.63426 0.66036 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.83498972D-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: 0.75496 0.24504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 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1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 0.00000 -0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 -0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A71 2.07696 0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -2.94488 D43 1.25788 -0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 -0.00000 0.00000 -0.00000 0.00000 -0.85338 D45 -0.83209 0.00000 0.00000 -0.00000 0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 -0.00000 -0.00000 -2.91251 D47 1.25940 0.00000 0.00000 -0.00000 0.00000 1.25941 D48 -3.04263 0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 -0.00000 0.00000 0.00000 0.00000 0.10022 D50 1.18224 -0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95810 -0.00000 0.00000 0.00000 0.00000 -1.95809 D52 -0.93657 0.00000 0.00000 0.00000 0.00000 -0.93657 D53 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10613 -0.00000 -0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 -0.00000 -0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 -0.00000 -0.00000 -0.00000 -0.00000 -3.08734 D57 -1.06298 0.00000 -0.00000 -0.00000 -0.00000 -1.06298 D58 3.11906 0.00000 -0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 0.00000 -0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 0.00000 -0.00000 -0.00000 -0.00000 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-0.00400 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 -0.00000 -0.00000 -0.00000 -3.12663 D87 3.13889 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95707 -0.00000 -0.00001 -0.00000 -0.00001 -2.95708 D90 0.18459 -0.00000 -0.00001 -0.00000 -0.00001 0.18458 D91 0.19269 -0.00000 -0.00001 -0.00000 -0.00001 0.19268 D92 -2.94883 -0.00000 -0.00001 -0.00000 -0.00001 -2.94884 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.364167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550707 2.613049 2 9 0 -3.555456 -0.924275 1.740457 3 9 0 -6.938804 -0.986709 -1.491122 4 8 0 -0.783506 0.306802 -1.221879 5 7 0 -2.203776 2.004650 0.784473 6 7 0 1.569203 -1.036961 0.238667 7 7 0 -1.994666 2.742597 -0.325327 8 7 0 -3.829711 3.466300 0.764801 9 7 0 8.696814 0.780424 -1.731134 10 6 0 -1.506663 -0.179503 -0.116721 11 6 0 -0.867568 -1.537874 0.290946 12 6 0 -1.387730 0.834060 1.046895 13 6 0 -2.976277 -0.397516 -0.489789 14 6 0 -0.783456 -2.491137 -0.903806 15 6 0 0.498718 -1.349548 0.899591 16 6 0 -3.934628 -0.764327 0.453202 17 6 0 -3.420331 -0.237599 -1.803042 18 6 0 2.669095 -0.932665 1.066651 19 6 0 -5.270064 -0.968420 0.152998 20 6 0 -4.752104 -0.433376 -2.158057 21 6 0 -3.306594 2.438591 1.412925 22 6 0 2.416188 -1.173744 2.389664 23 6 0 -5.651868 -0.795517 -1.168824 24 6 0 3.973881 -0.574163 0.479469 25 6 0 -2.993490 3.608020 -0.292601 26 6 0 5.158063 -0.666408 1.223126 27 6 0 4.034249 -0.131979 -0.848397 28 6 0 6.375316 -0.316869 0.660577 29 6 0 5.247058 0.218568 -1.422318 30 6 0 6.420953 0.127797 -0.666381 31 6 0 7.681613 0.489287 -1.256086 32 1 0 -1.519501 -1.969445 1.057605 33 1 0 -0.343397 1.144269 1.131719 34 1 0 -1.718776 0.407360 1.993559 35 1 0 -0.125091 -2.073252 -1.666097 36 1 0 -1.773500 -2.650977 -1.336803 37 1 0 -0.383540 -3.455392 -0.583211 38 1 0 -1.026491 1.241681 -1.341735 39 1 0 -2.695116 0.039245 -2.559145 40 1 0 -5.980299 -1.248881 0.920529 41 1 0 -5.093709 -0.310249 -3.178583 42 1 0 -3.674645 1.985538 2.323003 43 1 0 3.095479 -1.143396 3.228636 44 1 0 -3.115053 4.364797 -1.054178 45 1 0 5.135335 -1.024983 2.246385 46 1 0 3.117381 -0.064792 -1.421899 47 1 0 7.289530 -0.391450 1.238437 48 1 0 5.290722 0.562943 -2.449448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975465 3.364453 6.045416 2.987524 0.000000 6 N 2.561247 5.341366 8.682216 3.078007 4.876953 7 N 5.885800 4.488817 6.301691 2.864230 1.349055 8 N 7.044979 4.506026 5.880896 4.817540 2.186429 9 N 9.345260 12.848193 15.736992 9.505795 11.253883 10 C 3.802589 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569776 2.876075 6.369549 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138981 6.363690 2.815960 5.007963 15 C 1.744572 4.162239 7.820735 2.981313 4.308987 16 C 5.225161 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260920 9.942678 4.323667 5.696693 19 C 6.536527 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593084 21 C 5.820153 3.387932 5.775736 4.225244 1.341441 22 C 1.715290 6.012007 10.129726 5.047108 5.832914 23 C 7.480431 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642223 11.096851 5.128685 6.701249 25 C 7.009103 4.999083 6.173612 4.079905 2.086752 26 C 4.698521 8.732671 12.401771 6.498263 7.843701 27 C 4.972871 8.058133 11.025042 4.852090 6.792967 28 C 6.073786 10.007763 13.503492 7.428414 8.888511 29 C 6.290300 9.423030 12.245516 6.034539 7.973390 30 C 6.755978 10.316417 13.431509 7.228060 8.945027 31 C 8.189678 11.715338 14.696612 8.467155 10.206915 32 H 2.789425 2.388258 6.068824 3.304396 4.041814 33 H 3.266480 3.868689 7.410786 2.536626 2.078904 34 H 3.217340 2.282697 6.429240 3.350206 2.061176 35 H 4.400415 4.969120 6.902020 2.509082 5.191869 36 H 4.818657 3.953024 5.428993 3.121178 5.134180 37 H 3.891861 4.676220 7.063298 3.836922 5.915731 38 H 5.159601 4.537283 6.320086 0.973348 2.547328 39 H 6.418897 4.489447 4.494680 2.348216 3.909477 40 H 6.953980 2.580216 2.608357 5.832385 4.986592 41 H 8.325984 5.190396 2.590270 4.773604 5.423678 42 H 5.677660 2.969946 5.834084 4.872682 2.128590 43 H 2.451438 6.818917 11.089973 6.079201 6.630704 44 H 7.964975 5.998185 6.591708 4.683115 3.127517 45 H 4.424201 8.706087 12.639433 6.988217 8.073315 46 H 4.904725 7.434108 10.098593 3.923648 6.120897 47 H 6.774718 10.869666 14.500011 8.468448 9.801542 48 H 7.116438 9.900605 12.364510 6.202320 8.288803 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614844 10.960573 13.052106 0.000000 10 C 3.212863 2.969904 4.411973 10.374909 0.000000 11 C 2.488273 4.469068 5.834431 10.046926 1.555573 12 C 3.591296 2.427730 3.601601 10.460323 1.547726 13 C 4.647680 3.294073 4.151074 11.797862 1.531821 14 C 2.992470 5.403114 6.896011 10.062957 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534452 16 C 5.514754 4.082656 4.243383 12.911658 2.561610 17 C 5.450046 3.619079 4.525514 12.160048 2.551310 18 C 1.380651 6.098837 7.853438 6.862628 4.405063 19 C 6.840147 4.972794 4.702729 14.201483 3.854650 20 C 6.787306 4.587937 4.959977 13.510329 3.842446 21 C 6.101781 2.198885 1.322839 12.518643 3.526185 22 C 2.315790 6.493422 7.948675 7.761831 4.760172 23 C 7.360923 5.157991 5.022175 14.445915 4.320777 24 C 2.460619 6.875474 8.792201 5.387743 5.526985 25 C 6.532707 1.321998 1.355526 12.113129 4.072704 26 C 3.739838 8.073447 9.903001 4.831535 6.815486 27 C 2.842033 6.699597 8.797266 4.832310 5.589214 28 C 4.878039 8.965988 10.884200 3.509086 7.921405 29 C 4.226328 7.747043 9.885292 3.508827 6.890269 30 C 5.071021 8.819078 10.875202 2.595990 7.952589 31 C 6.474973 9.978682 12.060563 1.158044 9.282772 32 H 3.328705 4.933723 5.913554 10.941295 2.140817 33 H 3.035350 2.721089 4.204859 9.489665 2.159667 34 H 3.997063 3.302526 3.914461 11.067838 2.200609 35 H 2.751845 5.337169 7.093667 9.272200 2.809910 36 H 4.032470 5.492053 6.787181 11.025311 2.769113 37 H 3.215197 6.409157 7.848761 10.085271 3.494348 38 H 3.798355 2.055042 4.152646 9.742025 1.936747 39 H 5.212522 3.576127 4.907201 11.446005 2.725015 40 H 7.583194 5.776619 5.184805 15.052144 4.715175 41 H 7.523304 5.202404 5.604488 13.909105 4.717944 42 H 6.401398 3.226317 2.155155 13.074454 3.916605 43 H 3.358685 7.324013 8.676292 7.724982 5.770634 44 H 7.265858 2.101910 2.150981 12.362290 4.910846 45 H 4.092478 8.464353 10.136013 5.635981 7.100369 46 H 2.469706 5.934385 8.093971 5.651556 4.806083 47 H 5.842805 9.922897 11.778968 3.488852 8.902493 48 H 4.861621 7.895546 10.096691 3.487798 7.224769 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424878 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854395 5.829366 20 C 4.723045 4.816339 2.436794 4.643026 6.144894 21 C 4.797912 2.527950 3.431171 6.002973 5.393877 22 C 3.914111 4.506007 6.162180 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572427 7.019641 5.312296 3.585314 25 C 5.598240 3.473840 4.010423 6.515945 6.180155 26 C 6.159273 6.717877 8.317084 6.569256 4.720260 27 C 5.225175 5.824365 7.024713 5.364604 4.127701 28 C 7.354377 7.857402 9.422428 7.643478 5.971429 29 C 6.588552 7.106072 8.298941 6.631626 5.513346 30 C 7.537472 8.025563 9.413559 7.669335 6.301404 31 C 8.921390 9.363524 10.722139 8.981337 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033277 35 H 2.160537 4.172175 3.510136 1.090486 2.737817 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766268 3.750236 39 H 3.735004 3.917207 2.133553 3.577349 4.908379 40 H 5.159448 5.044433 3.426071 5.646112 6.479833 41 H 5.604013 5.735711 3.423558 5.339398 6.999064 42 H 4.942000 2.860827 3.752127 6.229919 5.528640 43 H 4.948876 5.363721 7.158858 5.825772 3.494298 44 H 6.457714 4.456933 4.797648 7.243120 7.037777 45 H 6.334165 6.888048 8.583625 6.863337 4.839154 46 H 4.580790 5.215257 6.173509 4.622997 3.727910 47 H 8.291579 8.765467 10.410264 8.612258 6.866432 48 H 7.060293 7.543185 8.550206 6.972234 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402085 4.185376 6.869798 4.129209 4.805165 22 C 6.652095 7.247076 1.368373 8.007703 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745806 1.475049 9.258107 9.116972 25 C 4.534245 4.153602 7.384460 5.130804 4.785972 26 C 9.125755 9.106614 2.508055 10.487241 10.473687 27 C 8.099199 7.516200 2.484381 9.395354 8.888535 28 C 10.321733 10.101011 3.778912 11.674633 11.479449 29 C 9.422687 8.687732 3.763801 10.700488 10.047367 30 C 10.454063 9.913445 4.266664 11.770853 11.286152 31 C 11.808060 11.139151 5.704593 13.109400 12.500487 32 H 2.765945 3.846524 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659645 5.449165 5.722612 34 H 2.942032 4.210159 4.680624 4.229904 5.209974 35 H 4.551625 3.774518 4.071403 5.567810 4.933606 36 H 3.381426 2.958686 5.335339 4.156497 3.803195 37 H 4.574518 4.589584 4.290079 5.532193 5.540494 38 H 3.962718 2.851587 4.917871 5.012653 4.165620 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335491 4.693747 7.094884 3.997518 5.204993 43 H 7.567637 8.282152 2.213683 8.914734 9.544902 44 H 5.408495 4.672905 8.125109 5.877462 5.188540 45 H 9.249199 9.498277 2.735440 10.614038 10.840229 46 H 7.330497 6.551093 2.673395 8.581730 7.912432 47 H 11.257769 11.134424 4.655195 12.619607 12.511550 48 H 9.761870 8.771611 4.633866 10.983989 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837632 0.000000 23 C 4.756595 8.826065 0.000000 24 C 7.934314 2.536680 9.768362 0.000000 25 C 2.091511 7.702235 5.217842 8.162781 0.000000 26 C 9.018174 3.022595 11.072159 1.401365 9.328236 27 C 8.099962 3.766753 9.714104 1.400856 7.980327 28 C 10.094452 4.404392 12.174932 2.421961 10.202345 29 C 9.280737 4.948087 10.948937 2.422024 8.981720 30 C 10.212172 5.203034 12.118497 2.791753 10.044073 31 C 11.474497 6.616786 13.395523 4.229699 11.163002 32 H 4.769773 4.230505 4.838548 5.697218 5.924847 33 H 3.245748 3.817187 6.102059 4.692263 3.888669 34 H 2.642763 4.444628 5.188139 5.971783 4.134688 35 H 6.321318 4.869949 5.694309 4.863362 6.510841 36 H 5.984571 5.798471 4.302637 6.375295 6.461716 37 H 6.875161 4.677860 5.930696 5.330842 7.535787 38 H 3.770891 5.622246 5.057093 5.622970 3.251050 39 H 4.680610 7.217166 3.372270 7.354248 4.238207 40 H 4.581332 8.524377 2.163054 9.986765 5.829425 41 H 5.641972 9.388799 2.141532 9.781216 5.300249 42 H 1.081185 6.861761 4.882267 8.273490 3.152428 43 H 7.557379 1.079922 9.796671 2.941688 8.488263 44 H 3.135850 8.551615 5.751297 8.774872 1.080504 45 H 9.162814 2.726980 11.317246 2.161991 9.694791 46 H 7.454570 4.031062 8.803280 2.146684 7.218560 47 H 10.968929 5.068211 13.169584 3.406310 11.139135 48 H 9.609881 5.890333 11.100706 3.406705 9.085849 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805525 6.152500 8.075690 7.531516 8.391744 33 H 5.792493 4.971263 6.891880 6.215563 7.072681 34 H 7.002675 6.439324 8.235027 7.760587 8.567884 35 H 6.183731 4.662325 7.124155 5.845669 6.978162 36 H 7.651034 6.349318 8.708662 7.584843 8.678716 37 H 6.461474 5.534641 7.555095 6.775375 7.690727 38 H 6.961898 5.267012 7.824646 6.356939 7.560507 39 H 8.745052 6.945526 9.631520 8.025127 9.310914 40 H 11.157686 10.230725 12.393444 11.562694 12.577941 41 H 11.162470 9.422376 12.094533 10.502170 11.793663 42 H 9.287588 8.600506 10.443489 9.835975 10.691526 43 H 2.916134 4.304236 4.246811 5.302415 5.276918 44 H 9.947039 8.448424 10.720331 9.340859 10.442125 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398298 3.329253 0.000000 34 H 9.946568 2.562211 1.782545 0.000000 35 H 8.226745 3.061651 4.269411 4.699611 0.000000 36 H 9.963279 2.502437 4.747914 4.521917 1.777485 37 H 9.003329 2.488116 4.909122 4.831506 1.774753 38 H 8.740967 4.038715 2.567894 3.507069 3.450581 39 H 10.467903 4.300905 4.513772 4.670745 3.444591 40 H 13.942981 4.520699 6.127514 4.696286 6.453967 41 H 12.943883 5.785601 6.577217 6.217410 5.484794 42 H 12.000552 4.678436 3.636496 2.534680 6.707162 43 H 6.618988 5.166602 4.632099 5.206469 5.932546 44 H 11.472940 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825837 5.997053 7.006737 6.639161 46 H 4.600729 5.592523 4.467637 5.939419 3.821933 47 H 2.674336 8.951078 7.786617 9.075124 8.138880 48 H 2.673181 8.067933 6.701194 8.300456 6.074059 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095285 4.632514 2.390031 0.000000 40 H 4.975800 6.201100 5.988401 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205305 6.991507 4.582177 5.346298 4.212414 43 H 6.842733 5.655004 6.600570 8.272124 9.365268 44 H 7.148477 8.296887 3.768108 4.599095 6.604732 45 H 7.950792 6.661192 7.482010 9.248874 11.196667 46 H 5.533201 4.945302 4.345684 5.923620 9.468729 47 H 9.688954 8.460623 8.858928 10.691131 13.301301 48 H 7.840312 7.199104 6.449410 8.003743 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127954 0.000000 43 H 10.431174 7.512988 0.000000 44 H 5.503111 4.168857 9.340953 0.000000 45 H 11.600624 9.310471 2.267124 10.392899 0.000000 46 H 8.400488 8.022454 4.774028 7.655045 4.295394 47 H 13.147672 11.271180 4.702805 11.667619 2.461275 48 H 10.446555 10.255626 6.322287 9.330484 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732545848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000763 -0.000003291 -0.000001992 2 9 0.000000502 -0.000002429 -0.000000146 3 9 -0.000000292 0.000001281 0.000000615 4 8 -0.000000333 0.000001427 0.000000673 5 7 0.000000032 -0.000001132 0.000003069 6 7 0.000000187 -0.000000245 -0.000001527 7 7 -0.000000184 0.000000338 0.000004043 8 7 -0.000000092 -0.000001247 0.000005286 9 7 -0.000000509 0.000002745 -0.000001083 10 6 -0.000000018 0.000000004 0.000000260 11 6 0.000000176 -0.000000415 -0.000001554 12 6 0.000000196 -0.000001384 0.000001485 13 6 -0.000000078 0.000000351 0.000000350 14 6 -0.000000035 0.000001025 -0.000002734 15 6 0.000000299 -0.000000981 -0.000001643 16 6 0.000000151 -0.000000872 0.000000151 17 6 -0.000000428 0.000001922 0.000000650 18 6 0.000000366 -0.000001150 -0.000001732 19 6 0.000000112 -0.000000610 0.000000224 20 6 -0.000000517 0.000002259 0.000000755 21 6 0.000000146 -0.000002052 0.000003913 22 6 0.000000671 -0.000002677 -0.000001953 23 6 -0.000000225 0.000000976 0.000000514 24 6 0.000000161 -0.000000320 -0.000001584 25 6 -0.000000380 0.000000018 0.000005181 26 6 0.000000280 -0.000001149 -0.000002006 27 6 -0.000000225 0.000001311 -0.000000985 28 6 0.000000177 -0.000000409 -0.000001748 29 6 -0.000000490 0.000002135 -0.000000969 30 6 -0.000000227 0.000001263 -0.000001293 31 6 -0.000000166 0.000002143 -0.000001271 32 1 0.000000397 -0.000001433 -0.000001926 33 1 0.000000182 -0.000001432 0.000001583 34 1 0.000000460 -0.000002584 0.000001027 35 1 -0.000000253 0.000002010 -0.000002401 36 1 -0.000000138 0.000001481 -0.000002698 37 1 0.000000113 0.000000665 -0.000004024 38 1 -0.000000420 0.000001537 0.000001882 39 1 -0.000000641 0.000002908 0.000000821 40 1 0.000000321 -0.000001601 0.000000056 41 1 -0.000000763 0.000003485 0.000000988 42 1 0.000000402 -0.000003156 0.000003443 43 1 0.000000881 -0.000003728 -0.000002050 44 1 -0.000000590 0.000001035 0.000006214 45 1 0.000000639 -0.000002392 -0.000002428 46 1 -0.000000332 0.000001972 -0.000000735 47 1 0.000000361 -0.000001003 -0.000002177 48 1 -0.000000638 0.000003400 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000052 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 16 17 18 55 DE= 2.27D-12 DEPred=-5.36D-12 R=-4.24D-01 Trust test=-4.24D-01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00254 0.00296 0.00463 0.00585 Eigenvalues --- 0.00838 0.00933 0.01277 0.01458 0.01495 Eigenvalues --- 0.01572 0.01840 0.01953 0.02087 0.02108 Eigenvalues --- 0.02149 0.02153 0.02187 0.02188 0.02194 Eigenvalues --- 0.02202 0.02211 0.02217 0.02228 0.02238 Eigenvalues --- 0.02272 0.02282 0.02285 0.02310 0.02479 Eigenvalues --- 0.02500 0.02540 0.02794 0.02853 0.04061 Eigenvalues --- 0.04881 0.05133 0.05289 0.05634 0.05691 Eigenvalues --- 0.05718 0.05842 0.06702 0.06925 0.07145 Eigenvalues --- 0.07777 0.08432 0.08738 0.09234 0.12371 Eigenvalues --- 0.14063 0.15009 0.15503 0.15951 0.15988 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16034 0.16045 0.16098 0.16272 0.17235 Eigenvalues --- 0.17503 0.19729 0.20458 0.20988 0.22104 Eigenvalues --- 0.22467 0.22754 0.23135 0.23750 0.24061 Eigenvalues --- 0.24225 0.24418 0.24908 0.24996 0.25156 Eigenvalues --- 0.25385 0.25957 0.26079 0.26964 0.27883 Eigenvalues --- 0.28371 0.29126 0.29754 0.30828 0.31590 Eigenvalues --- 0.32608 0.33744 0.34043 0.34095 0.34560 Eigenvalues --- 0.34573 0.34637 0.34937 0.34988 0.35135 Eigenvalues --- 0.35475 0.35492 0.35534 0.35619 0.35667 Eigenvalues --- 0.35691 0.35745 0.35911 0.36229 0.36423 Eigenvalues --- 0.36999 0.40079 0.40603 0.42054 0.42519 Eigenvalues --- 0.42923 0.43397 0.44320 0.45972 0.46099 Eigenvalues --- 0.46570 0.46796 0.47288 0.47551 0.47677 Eigenvalues --- 0.48041 0.49281 0.49555 0.50190 0.52366 Eigenvalues --- 0.52889 0.53280 0.55074 0.56562 0.60450 Eigenvalues --- 0.63474 0.65965 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.75265973D-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= 1.50963723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.447983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757818 -1.550701 2.613061 2 9 0 -3.555455 -0.924267 1.740464 3 9 0 -6.938800 -0.986714 -1.491117 4 8 0 -0.783502 0.306796 -1.221873 5 7 0 -2.203777 2.004657 0.784460 6 7 0 1.569204 -1.036957 0.238676 7 7 0 -1.994653 2.742603 -0.325338 8 7 0 -3.829736 3.466281 0.764744 9 7 0 8.696811 0.780429 -1.731140 10 6 0 -1.506661 -0.179501 -0.116713 11 6 0 -0.867567 -1.537870 0.290963 12 6 0 -1.387731 0.834071 1.046895 13 6 0 -2.976275 -0.397517 -0.489783 14 6 0 -0.783457 -2.491141 -0.903782 15 6 0 0.498721 -1.349541 0.899605 16 6 0 -3.934626 -0.764324 0.453209 17 6 0 -3.420327 -0.237604 -1.803037 18 6 0 2.669099 -0.932663 1.066656 19 6 0 -5.270062 -0.968419 0.153004 20 6 0 -4.752100 -0.433382 -2.158052 21 6 0 -3.306617 2.438583 1.412884 22 6 0 2.416196 -1.173740 2.389670 23 6 0 -5.651864 -0.795520 -1.168819 24 6 0 3.973883 -0.574162 0.479471 25 6 0 -2.993492 3.608009 -0.292640 26 6 0 5.158077 -0.666484 1.223100 27 6 0 4.034238 -0.131901 -0.848370 28 6 0 6.375329 -0.316944 0.660549 29 6 0 5.247045 0.218648 -1.422293 30 6 0 6.420952 0.127801 -0.666383 31 6 0 7.681611 0.489292 -1.256090 32 1 0 -1.519499 -1.969434 1.057625 33 1 0 -0.343399 1.144281 1.131719 34 1 0 -1.718778 0.407379 1.993562 35 1 0 -0.125092 -2.073262 -1.666077 36 1 0 -1.773502 -2.650984 -1.336777 37 1 0 -0.383542 -3.455394 -0.583180 38 1 0 -1.026482 1.241676 -1.341734 39 1 0 -2.695112 0.039237 -2.559141 40 1 0 -5.980298 -1.248877 0.920535 41 1 0 -5.093704 -0.310259 -3.178579 42 1 0 -3.674682 1.985528 2.322955 43 1 0 3.095490 -1.143388 3.228639 44 1 0 -3.115049 4.364782 -1.054223 45 1 0 5.135358 -1.025126 2.246336 46 1 0 3.117361 -0.064655 -1.421850 47 1 0 7.289552 -0.391586 1.238387 48 1 0 5.290699 0.563085 -2.449402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531301 4.239656 6.295503 0.000000 5 N 4.975480 3.364458 6.045412 2.987522 0.000000 6 N 2.561247 5.341366 8.682214 3.078003 4.876954 7 N 5.885809 4.488828 6.301702 2.864231 1.349055 8 N 7.045001 4.506015 5.880846 4.817523 2.186430 9 N 9.345259 12.848192 15.736986 9.505789 11.253879 10 C 3.802595 2.863798 5.661158 1.407417 2.463459 11 C 2.834463 3.114852 6.351335 2.387160 3.818179 12 C 3.569790 2.876076 6.369547 2.406330 1.450887 13 C 4.990083 2.363666 4.129338 2.416664 2.826816 14 C 3.953245 4.138974 6.363687 2.815961 5.007961 15 C 1.744572 4.162240 7.820736 2.981311 4.308990 16 C 5.225169 1.351436 3.585376 3.725961 3.282199 17 C 6.219570 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260923 9.942678 4.323665 5.696701 19 C 6.536534 2.337062 2.342681 4.862683 4.317410 20 C 7.373678 4.107476 2.352155 4.144160 4.593078 21 C 5.820176 3.387918 5.775694 4.225231 1.341442 22 C 1.715290 6.012014 10.129731 5.047108 5.832928 23 C 7.480438 3.588236 1.340386 4.991880 4.852381 24 C 3.981068 7.642225 11.096849 5.128681 6.701254 25 C 7.009117 4.999084 6.173596 4.079895 2.086752 26 C 4.698521 8.732683 12.401772 6.498271 7.843742 27 C 4.972868 8.058122 11.025035 4.852069 6.792925 28 C 6.073786 10.007773 13.503492 7.428420 8.888545 29 C 6.290297 9.423019 12.245508 6.034521 7.973351 30 C 6.755976 10.316417 13.431505 7.228054 8.945026 31 C 8.189677 11.715337 14.696607 8.467149 10.206912 32 H 2.789425 2.388254 6.068826 3.304396 4.041814 33 H 3.266494 3.868690 7.410785 2.536625 2.078904 34 H 3.217357 2.282700 6.429239 3.350206 2.061176 35 H 4.400412 4.969114 6.902015 2.509083 5.191868 36 H 4.818654 3.953014 5.428989 3.121180 5.134177 37 H 3.891853 4.676212 7.063296 3.836922 5.915730 38 H 5.159603 4.537285 6.320090 0.973348 2.547325 39 H 6.418902 4.489447 4.494679 2.348217 3.909470 40 H 6.953988 2.580217 2.608356 5.832385 4.986593 41 H 8.325990 5.190395 2.590270 4.773604 5.423670 42 H 5.677688 2.969918 5.834024 4.872666 2.128590 43 H 2.451439 6.818926 11.089979 6.079201 6.630719 44 H 7.964987 5.998189 6.591696 4.683105 3.127517 45 H 4.424202 8.706107 12.639435 6.988232 8.073386 46 H 4.904721 7.434086 10.098582 3.923608 6.120814 47 H 6.774719 10.869682 14.500012 8.468460 9.801597 48 H 7.116434 9.900587 12.364499 6.202292 8.288737 6 7 8 9 10 6 N 0.000000 7 N 5.225348 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614844 10.960557 13.052111 0.000000 10 C 3.212861 2.969908 4.411957 10.374907 0.000000 11 C 2.488272 4.469071 5.834418 10.046927 1.555573 12 C 3.591299 2.427730 3.601600 10.460323 1.547727 13 C 4.647678 3.294082 4.151043 11.797858 1.531821 14 C 2.992470 5.403117 6.895989 10.062961 2.546798 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082668 4.243357 12.911656 2.561610 17 C 5.450043 3.619085 4.525470 12.160041 2.551310 18 C 1.380651 6.098837 7.853452 6.862628 4.405064 19 C 6.840146 4.972807 4.702694 14.201479 3.854650 20 C 6.787303 4.587945 4.959926 13.510322 3.842446 21 C 6.101784 2.198885 1.322838 12.518652 3.526170 22 C 2.315790 6.493427 7.948700 7.761828 4.760176 23 C 7.360921 5.158001 5.022128 14.445910 4.320777 24 C 2.460619 6.875469 8.792214 5.387743 5.526984 25 C 6.532703 1.321998 1.355526 12.113121 4.072696 26 C 3.739833 8.073480 9.903061 4.831536 6.815496 27 C 2.842039 6.699541 8.797222 4.832310 5.589199 28 C 4.878036 8.966013 10.884254 3.509087 7.921414 29 C 4.226332 7.746990 9.885251 3.508827 6.890255 30 C 5.071021 8.819065 10.875209 2.595990 7.952586 31 C 6.474973 9.978667 12.060569 1.158044 9.282769 32 H 3.328705 4.933726 5.913541 10.941296 2.140817 33 H 3.035354 2.721082 4.204866 9.489665 2.159667 34 H 3.997069 3.302526 3.914462 11.067840 2.200610 35 H 2.751845 5.337171 7.093646 9.272204 2.809910 36 H 4.032470 5.492057 6.787150 11.025315 2.769113 37 H 3.215198 6.409160 7.848741 10.085277 3.494348 38 H 3.798348 2.055042 4.152631 9.742013 1.936748 39 H 5.212519 3.576130 4.907158 11.445997 2.725016 40 H 7.583193 5.776632 5.184775 15.052142 4.715175 41 H 7.523301 5.202410 5.604432 13.909097 4.717944 42 H 6.401404 3.226317 2.155155 13.074472 3.916586 43 H 3.358685 7.324018 8.676323 7.724978 5.770638 44 H 7.265851 2.101910 2.150981 12.362275 4.910840 45 H 4.092468 8.464416 10.136111 5.635982 7.100387 46 H 2.469718 5.934284 8.093877 5.651557 4.806054 47 H 5.842800 9.922944 11.779050 3.488852 8.902507 48 H 4.861628 7.895460 10.096614 3.487799 7.224748 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059920 0.000000 15 C 1.507532 2.889387 3.861650 2.489866 0.000000 16 C 3.167262 3.064964 1.393635 3.840988 4.494031 17 C 3.548536 3.660881 1.395490 3.583319 4.888723 18 C 3.670965 4.424885 5.880402 4.269851 2.216356 19 C 4.441314 4.372700 2.449605 4.854390 5.829367 20 C 4.723046 4.816337 2.436794 4.643026 6.144894 21 C 4.797900 2.527950 3.431141 6.002954 5.393879 22 C 3.914111 4.506019 6.162184 4.777045 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572432 7.019640 5.312295 3.585314 25 C 5.598233 3.473839 4.010411 6.515933 6.180154 26 C 6.159267 6.717910 8.317090 6.569233 4.720256 27 C 5.225181 5.824335 7.024700 5.364631 4.127704 28 C 7.354372 7.857429 9.422433 7.643460 5.971426 29 C 6.588557 7.106046 8.298929 6.631650 5.513349 30 C 7.537472 8.025564 9.413555 7.669337 6.301403 31 C 8.921390 9.363524 10.722135 8.981341 7.721544 32 H 1.095004 2.806621 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189655 2.642383 34 H 2.721652 1.089879 2.897611 4.203670 3.033284 35 H 2.160537 4.172177 3.510133 1.090486 2.737816 36 H 2.170087 4.239849 2.691129 1.092347 3.443567 37 H 2.162246 4.697346 4.010187 1.092017 2.722436 38 H 3.227511 2.449937 2.685975 3.766270 3.750233 39 H 3.735007 3.917206 2.133553 3.577353 4.908379 40 H 5.159447 5.044433 3.426071 5.646105 6.479834 41 H 5.604015 5.735709 3.423558 5.339399 6.999064 42 H 4.941985 2.860827 3.752089 6.229894 5.528644 43 H 4.948877 5.363733 7.158863 5.825769 3.494298 44 H 6.457708 4.456932 4.797639 7.243110 7.037774 45 H 6.334153 6.888103 8.583636 6.863295 4.839146 46 H 4.580801 5.215196 6.173487 4.623052 3.727916 47 H 8.291572 8.765508 10.410273 8.612229 6.866428 48 H 7.060301 7.543140 8.550188 6.972275 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402057 4.185338 6.869815 4.129174 4.805121 22 C 6.652101 7.247079 1.368373 8.007709 8.521407 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910839 7.745803 1.475049 9.258107 9.116969 25 C 4.534239 4.153580 7.384466 5.130796 4.785949 26 C 9.125763 9.106616 2.508054 10.487247 10.473687 27 C 8.099189 7.516189 2.484380 9.395345 8.888526 28 C 10.321740 10.101011 3.778911 11.674637 11.479449 29 C 9.422677 8.687720 3.763800 10.700478 10.047358 30 C 10.454060 9.913440 4.266663 11.770850 11.286146 31 C 11.808057 11.139145 5.704593 13.109397 12.500481 32 H 2.765944 3.846527 4.315012 3.985862 4.811418 33 H 4.123114 4.471005 3.659655 5.449165 5.722610 34 H 2.942033 4.210158 4.680634 4.229904 5.209973 35 H 4.551619 3.774516 4.071400 5.567805 4.933604 36 H 3.381418 2.958687 5.335337 4.156489 3.803195 37 H 4.574512 4.589585 4.290075 5.532187 5.540495 38 H 3.962721 2.851590 4.917867 5.012657 4.165624 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335448 4.693700 7.094906 3.997465 5.204938 43 H 7.567645 8.282155 2.213682 8.914742 9.544906 44 H 5.408492 4.672887 8.125111 5.877458 5.188521 45 H 9.249212 9.498282 2.735439 10.614048 10.840231 46 H 7.330478 6.551075 2.673395 8.581714 7.912418 47 H 11.257780 11.134427 4.655195 12.619615 12.511551 48 H 9.761854 8.771595 4.633866 10.983975 10.096318 21 22 23 24 25 21 C 0.000000 22 C 6.837659 0.000000 23 C 4.756554 8.826069 0.000000 24 C 7.934329 2.536679 9.768361 0.000000 25 C 2.091511 7.702249 5.217826 8.162783 0.000000 26 C 9.018232 3.022599 11.072161 1.401364 9.328282 27 C 8.099926 3.766747 9.714095 1.400856 7.980273 28 C 10.094504 4.404394 12.174933 2.421960 10.202384 29 C 9.280705 4.948082 10.948928 2.422023 8.981667 30 C 10.212183 5.203032 12.118493 2.791753 10.044068 31 C 11.474507 6.616784 13.395519 4.229699 11.162995 32 H 4.769761 4.230505 4.838550 5.697218 5.924842 33 H 3.245757 3.817201 6.102058 4.692270 3.888670 34 H 2.642765 4.444643 5.188139 5.971791 4.134689 35 H 6.321301 4.869946 5.694304 4.863361 6.510829 36 H 5.984544 5.798468 4.302633 6.375294 6.461702 37 H 6.875145 4.677854 5.930694 5.330842 7.535776 38 H 3.770878 5.622246 5.057097 5.622963 3.251040 39 H 4.680575 7.217168 3.372270 7.354244 4.238182 40 H 4.581303 8.524384 2.163054 9.986766 5.829420 41 H 5.641928 9.388802 2.141532 9.781212 5.300222 42 H 1.081185 6.861794 4.882209 8.273512 3.152428 43 H 7.557411 1.079922 9.796676 2.941686 8.488280 44 H 3.135850 8.551625 5.751285 8.774870 1.080504 45 H 9.162907 2.726989 11.317251 2.161991 9.694872 46 H 7.454490 4.031053 8.803266 2.146684 7.218456 47 H 10.969006 5.068216 13.169588 3.406310 11.139201 48 H 9.609817 5.890327 11.100693 3.406705 9.085759 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437947 32 H 6.805518 6.152506 8.075686 7.531522 8.391744 33 H 5.792534 4.971226 6.891914 6.215532 7.072683 34 H 7.002709 6.439300 8.235055 7.760566 8.567887 35 H 6.183708 4.662355 7.124136 5.845695 6.978164 36 H 7.651012 6.349343 8.708645 7.584866 8.678718 37 H 6.461439 5.534682 7.555068 6.775412 7.690731 38 H 6.961912 5.266973 7.824656 6.356904 7.560496 39 H 8.745053 6.945514 9.631519 8.025115 9.310908 40 H 11.157693 10.230717 12.393450 11.562686 12.577939 41 H 11.162468 9.422367 12.094530 10.502161 11.793657 42 H 9.287652 8.600480 10.443548 9.835953 10.691545 43 H 2.916142 4.304225 4.246815 5.302405 5.276913 44 H 9.947083 8.448363 10.720367 9.340799 10.442115 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398298 3.329253 0.000000 34 H 9.946570 2.562212 1.782545 0.000000 35 H 8.226748 3.061651 4.269415 4.699614 0.000000 36 H 9.963282 2.502437 4.747915 4.521917 1.777485 37 H 9.003335 2.488116 4.909124 4.831508 1.774753 38 H 8.740956 4.038715 2.567890 3.507068 3.450582 39 H 10.467897 4.300910 4.513770 4.670745 3.444593 40 H 13.942979 4.520699 6.127515 4.696287 6.453960 41 H 12.943876 5.785606 6.577215 6.217408 5.484792 42 H 12.000570 4.678418 3.636508 2.534682 6.707141 43 H 6.618983 5.166603 4.632112 5.206484 5.932543 44 H 11.472927 6.864982 4.778286 5.186483 7.124789 45 H 4.587358 6.825824 5.997121 7.006793 6.639119 46 H 4.600729 5.592536 4.467560 5.939369 3.821996 47 H 2.674336 8.951070 7.786668 9.075166 8.138851 48 H 2.673181 8.067942 6.701139 8.300418 6.074103 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095291 4.632518 2.390034 0.000000 40 H 4.975791 6.201094 5.988406 4.955788 0.000000 41 H 4.460378 6.230056 4.724912 2.501819 4.297649 42 H 6.205269 6.991485 4.582164 5.346257 4.212365 43 H 6.842730 5.654998 6.600569 8.272126 9.365277 44 H 7.148465 8.296877 3.768098 4.599072 6.604732 45 H 7.950752 6.661127 7.482039 9.248877 11.196678 46 H 5.533251 4.945381 4.345613 5.923602 9.468714 47 H 9.688926 8.460578 8.858950 10.691133 13.301311 48 H 7.840351 7.199164 6.449356 8.003726 11.902733 41 42 43 44 45 41 H 0.000000 42 H 6.127898 0.000000 43 H 10.431177 7.513030 0.000000 44 H 5.503087 4.168857 9.340966 0.000000 45 H 11.600622 9.310570 2.267149 10.392979 0.000000 46 H 8.400476 8.022386 4.774013 7.654933 4.295394 47 H 13.147670 11.271264 4.702814 11.667683 2.461277 48 H 10.446543 10.255574 6.322274 9.330382 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617404 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6739990400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 0.000001 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3374 2813. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000636 -0.000003054 -0.000001974 2 9 0.000000463 -0.000002413 -0.000000116 3 9 -0.000000327 0.000001275 0.000000588 4 8 -0.000000337 0.000001399 0.000000637 5 7 -0.000000210 -0.000001166 0.000002980 6 7 0.000000022 -0.000000168 -0.000001380 7 7 -0.000000297 0.000000035 0.000003806 8 7 -0.000000063 -0.000001269 0.000005265 9 7 -0.000000550 0.000002737 -0.000001046 10 6 0.000000147 -0.000000055 0.000000307 11 6 0.000000094 -0.000000259 -0.000001531 12 6 0.000000345 -0.000001381 0.000001466 13 6 -0.000000265 0.000000341 0.000000331 14 6 -0.000000040 0.000000895 -0.000002819 15 6 0.000000488 -0.000001178 -0.000001829 16 6 0.000000316 -0.000000871 0.000000178 17 6 -0.000000486 0.000001948 0.000000624 18 6 0.000000294 -0.000001050 -0.000001655 19 6 -0.000000017 -0.000000602 0.000000084 20 6 -0.000000458 0.000002254 0.000000723 21 6 0.000000399 -0.000001883 0.000003963 22 6 0.000000775 -0.000002898 -0.000001917 23 6 -0.000000181 0.000000984 0.000000625 24 6 0.000000178 -0.000000329 -0.000001549 25 6 -0.000000348 0.000000195 0.000005503 26 6 0.000000417 -0.000001080 -0.000002025 27 6 -0.000000202 0.000001348 -0.000001182 28 6 0.000000051 -0.000000355 -0.000001798 29 6 -0.000000334 0.000002040 -0.000000825 30 6 -0.000000128 0.000001319 -0.000001383 31 6 -0.000000322 0.000002094 -0.000001241 32 1 0.000000413 -0.000001424 -0.000001901 33 1 0.000000180 -0.000001420 0.000001650 34 1 0.000000409 -0.000002649 0.000000993 35 1 -0.000000253 0.000002022 -0.000002382 36 1 -0.000000122 0.000001464 -0.000002694 37 1 0.000000123 0.000000667 -0.000004045 38 1 -0.000000443 0.000001570 0.000001884 39 1 -0.000000597 0.000002914 0.000000851 40 1 0.000000357 -0.000001606 0.000000095 41 1 -0.000000774 0.000003484 0.000000985 42 1 0.000000359 -0.000003140 0.000003408 43 1 0.000000904 -0.000003730 -0.000002072 44 1 -0.000000600 0.000001028 0.000006223 45 1 0.000000627 -0.000002354 -0.000002375 46 1 -0.000000331 0.000001927 -0.000000743 47 1 0.000000344 -0.000000969 -0.000002148 48 1 -0.000000656 0.000003361 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000067 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 16 17 18 56 DE= 2.59D-11 DEPred=-2.45D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00260 0.00329 0.00462 0.00564 Eigenvalues --- 0.00838 0.00938 0.01316 0.01475 0.01495 Eigenvalues --- 0.01571 0.01840 0.01950 0.02087 0.02107 Eigenvalues --- 0.02149 0.02153 0.02187 0.02190 0.02195 Eigenvalues --- 0.02202 0.02211 0.02218 0.02231 0.02238 Eigenvalues --- 0.02272 0.02281 0.02286 0.02310 0.02471 Eigenvalues --- 0.02500 0.02548 0.02795 0.02847 0.04060 Eigenvalues --- 0.04875 0.05123 0.05286 0.05635 0.05683 Eigenvalues --- 0.05721 0.05831 0.06717 0.06995 0.07117 Eigenvalues --- 0.07778 0.08476 0.08692 0.09231 0.12381 Eigenvalues --- 0.14114 0.14889 0.15371 0.15957 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16031 0.16043 0.16100 0.16282 0.17227 Eigenvalues --- 0.17612 0.19778 0.20400 0.20647 0.22108 Eigenvalues --- 0.22465 0.22756 0.23124 0.23760 0.24090 Eigenvalues --- 0.24233 0.24461 0.24909 0.24995 0.25152 Eigenvalues --- 0.25444 0.25959 0.26109 0.27037 0.27897 Eigenvalues --- 0.28325 0.29116 0.29730 0.30817 0.31580 Eigenvalues --- 0.32611 0.33681 0.34068 0.34101 0.34559 Eigenvalues --- 0.34571 0.34639 0.34939 0.34973 0.35160 Eigenvalues --- 0.35475 0.35492 0.35542 0.35628 0.35659 Eigenvalues --- 0.35689 0.35762 0.35911 0.36229 0.36440 Eigenvalues --- 0.37109 0.40084 0.40882 0.42060 0.42542 Eigenvalues --- 0.42854 0.43353 0.44300 0.46088 0.46110 Eigenvalues --- 0.46535 0.46802 0.47327 0.47548 0.47673 Eigenvalues --- 0.48059 0.49409 0.49574 0.50385 0.52319 Eigenvalues --- 0.52890 0.53329 0.55092 0.56544 0.60425 Eigenvalues --- 0.63519 0.66055 1.30026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.14910619D-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: 0.38486 0.61514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 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 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.225694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550703 2.613055 2 9 0 -3.555456 -0.924276 1.740459 3 9 0 -6.938801 -0.986714 -1.491124 4 8 0 -0.783504 0.306802 -1.221874 5 7 0 -2.203779 2.004653 0.784469 6 7 0 1.569204 -1.036957 0.238671 7 7 0 -1.994661 2.742602 -0.325328 8 7 0 -3.829725 3.466291 0.764777 9 7 0 8.696814 0.780420 -1.731141 10 6 0 -1.506663 -0.179501 -0.116716 11 6 0 -0.867567 -1.537870 0.290955 12 6 0 -1.387733 0.834065 1.046897 13 6 0 -2.976276 -0.397516 -0.489786 14 6 0 -0.783456 -2.491137 -0.903794 15 6 0 0.498720 -1.349543 0.899598 16 6 0 -3.934627 -0.764328 0.453203 17 6 0 -3.420329 -0.237599 -1.803040 18 6 0 2.669098 -0.932663 1.066653 19 6 0 -5.270063 -0.968423 0.152998 20 6 0 -4.752101 -0.433377 -2.158056 21 6 0 -3.306608 2.438587 1.412908 22 6 0 2.416193 -1.173741 2.389667 23 6 0 -5.651865 -0.795520 -1.168825 24 6 0 3.973882 -0.574162 0.479470 25 6 0 -2.993493 3.608017 -0.292615 26 6 0 5.158070 -0.666437 1.223115 27 6 0 4.034245 -0.131950 -0.848387 28 6 0 6.375322 -0.316900 0.660565 29 6 0 5.247054 0.218597 -1.422310 30 6 0 6.420954 0.127796 -0.666384 31 6 0 7.681613 0.489284 -1.256091 32 1 0 -1.519499 -1.969439 1.057615 33 1 0 -0.343401 1.144275 1.131724 34 1 0 -1.718782 0.407367 1.993561 35 1 0 -0.125092 -2.073254 -1.666087 36 1 0 -1.773500 -2.650979 -1.336790 37 1 0 -0.383539 -3.455391 -0.583197 38 1 0 -1.026487 1.241682 -1.341731 39 1 0 -2.695113 0.039247 -2.559142 40 1 0 -5.980298 -1.248884 0.920528 41 1 0 -5.093705 -0.310250 -3.178583 42 1 0 -3.674668 1.985531 2.322981 43 1 0 3.095486 -1.143392 3.228637 44 1 0 -3.115052 4.364793 -1.054194 45 1 0 5.135345 -1.025037 2.246365 46 1 0 3.117374 -0.064739 -1.421881 47 1 0 7.289540 -0.391505 1.238415 48 1 0 5.290713 0.562995 -2.449432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975472 3.364457 6.045414 2.987523 0.000000 6 N 2.561247 5.341367 8.682215 3.078005 4.876955 7 N 5.885804 4.488825 6.301697 2.864230 1.349055 8 N 7.044990 4.506025 5.880875 4.817532 2.186429 9 N 9.345260 12.848195 15.736989 9.505793 11.253887 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569783 2.876076 6.369548 2.406330 1.450888 13 C 4.990080 2.363666 4.129338 2.416664 2.826817 14 C 3.953247 4.138975 6.363687 2.815962 5.007962 15 C 1.744572 4.162240 7.820736 2.981312 4.308989 16 C 5.225166 1.351436 3.585376 3.725961 3.282199 17 C 6.219567 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260923 9.942679 4.323666 5.696699 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593081 21 C 5.820165 3.387929 5.775717 4.225238 1.341441 22 C 1.715290 6.012013 10.129730 5.047107 5.832923 23 C 7.480435 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642226 11.096851 5.128683 6.701255 25 C 7.009110 4.999087 6.173607 4.079901 2.086752 26 C 4.698521 8.732678 12.401772 6.498266 7.843721 27 C 4.972870 8.058131 11.025038 4.852082 6.792955 28 C 6.073786 10.007769 13.503492 7.428416 8.888529 29 C 6.290299 9.423028 12.245512 6.034533 7.973380 30 C 6.755977 10.316419 13.431507 7.228058 8.945032 31 C 8.189678 11.715340 14.696609 8.467153 10.206920 32 H 2.789425 2.388255 6.068826 3.304396 4.041813 33 H 3.266486 3.868690 7.410786 2.536627 2.078904 34 H 3.217350 2.282698 6.429237 3.350206 2.061176 35 H 4.400414 4.969115 6.902015 2.509084 5.191868 36 H 4.818655 3.953015 5.428989 3.121181 5.134179 37 H 3.891857 4.676214 7.063296 3.836923 5.915730 38 H 5.159601 4.537285 6.320088 0.973348 2.547326 39 H 6.418900 4.489447 4.494679 2.348216 3.909472 40 H 6.953985 2.580216 2.608357 5.832385 4.986594 41 H 8.325988 5.190396 2.590270 4.773604 5.423673 42 H 5.677675 2.969936 5.834055 4.872674 2.128590 43 H 2.451438 6.818923 11.089977 6.079200 6.630713 44 H 7.964980 5.998191 6.591706 4.683110 3.127517 45 H 4.424201 8.706097 12.639434 6.988223 8.073346 46 H 4.904724 7.434101 10.098588 3.923633 6.120869 47 H 6.774718 10.869675 14.500011 8.468453 9.801568 48 H 7.116436 9.900600 12.364504 6.202310 8.288783 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960571 13.052115 0.000000 10 C 3.212862 2.969906 4.411967 10.374910 0.000000 11 C 2.488273 4.469070 5.834425 10.046927 1.555572 12 C 3.591300 2.427730 3.601601 10.460329 1.547726 13 C 4.647679 3.294079 4.151061 11.797861 1.531821 14 C 2.992470 5.403116 6.896002 10.062957 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082663 4.243374 12.911659 2.561610 17 C 5.450045 3.619082 4.525494 12.160045 2.551310 18 C 1.380651 6.098838 7.853446 6.862628 4.405064 19 C 6.840147 4.972802 4.702716 14.201482 3.854650 20 C 6.787304 4.587942 4.959954 13.510325 3.842446 21 C 6.101785 2.198885 1.322838 12.518654 3.526179 22 C 2.315790 6.493425 7.948689 7.761830 4.760175 23 C 7.360922 5.157997 5.022155 14.445912 4.320777 24 C 2.460618 6.875473 8.792210 5.387743 5.526986 25 C 6.532706 1.321998 1.355526 12.113131 4.072701 26 C 3.739836 8.073461 9.903028 4.831536 6.815490 27 C 2.842035 6.699578 8.797253 4.832310 5.589210 28 C 4.878038 8.966000 10.884226 3.509087 7.921410 29 C 4.226329 7.747026 9.885281 3.508827 6.890265 30 C 5.071021 8.819076 10.875210 2.595990 7.952589 31 C 6.474973 9.978679 12.060572 1.158044 9.282772 32 H 3.328705 4.933724 5.913549 10.941295 2.140817 33 H 3.035354 2.721086 4.204862 9.489672 2.159667 34 H 3.997069 3.302526 3.914461 11.067846 2.200609 35 H 2.751845 5.337171 7.093657 9.272201 2.809909 36 H 4.032470 5.492056 6.787167 11.025312 2.769113 37 H 3.215197 6.409159 7.848753 10.085270 3.494348 38 H 3.798352 2.055042 4.152639 9.742022 1.936748 39 H 5.212520 3.576127 4.907181 11.446000 2.725016 40 H 7.583193 5.776627 5.184796 15.052145 4.715175 41 H 7.523302 5.202407 5.604462 13.909100 4.717944 42 H 6.401404 3.226317 2.155155 13.074470 3.916597 43 H 3.358685 7.324016 8.676309 7.724981 5.770636 44 H 7.265856 2.101910 2.150981 12.362288 4.910844 45 H 4.092474 8.464378 10.136055 5.635982 7.100377 46 H 2.469711 5.934348 8.093938 5.651556 4.806073 47 H 5.842803 9.922918 11.779006 3.488853 8.902500 48 H 4.861623 7.895517 10.096666 3.487799 7.224762 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660881 1.395490 3.583319 4.888723 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829367 20 C 4.723046 4.816337 2.436794 4.643026 6.144894 21 C 4.797907 2.527950 3.431158 6.002965 5.393879 22 C 3.914111 4.506015 6.162183 4.777046 2.434731 23 C 5.056832 5.074228 2.788956 5.162051 6.512681 24 C 4.940031 5.572433 7.019641 5.312295 3.585314 25 C 5.598237 3.473839 4.010419 6.515940 6.180155 26 C 6.159271 6.717894 8.317087 6.569247 4.720258 27 C 5.225177 5.824358 7.024708 5.364614 4.127702 28 C 7.354375 7.857417 9.422431 7.643470 5.971427 29 C 6.588554 7.106067 8.298937 6.631634 5.513347 30 C 7.537472 8.025569 9.413558 7.669335 6.301404 31 C 8.921390 9.363529 10.722138 8.981338 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172177 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577352 4.908379 40 H 5.159447 5.044433 3.426071 5.646106 6.479834 41 H 5.604015 5.735710 3.423558 5.339399 6.999064 42 H 4.941993 2.860827 3.752109 6.229907 5.528644 43 H 4.948877 5.363728 7.158861 5.825770 3.494298 44 H 6.457712 4.456933 4.797646 7.243117 7.037775 45 H 6.334160 6.888072 8.583630 6.863320 4.839151 46 H 4.580794 5.215238 6.173501 4.623018 3.727912 47 H 8.291576 8.765487 10.410268 8.612246 6.866431 48 H 7.060296 7.543173 8.550199 6.972249 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402074 4.185358 6.869809 4.129195 4.805144 22 C 6.652099 7.247077 1.368373 8.007707 8.521406 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534245 4.153593 7.384464 5.130804 4.785962 26 C 9.125760 9.106615 2.508055 10.487245 10.473687 27 C 8.099196 7.516195 2.484381 9.395351 8.888530 28 C 10.321737 10.101010 3.778911 11.674635 11.479448 29 C 9.422684 8.687726 3.763800 10.700484 10.047362 30 C 10.454063 9.913443 4.266663 11.770852 11.286149 31 C 11.808060 11.139148 5.704593 13.109400 12.500484 32 H 2.765945 3.846527 4.315012 3.985862 4.811418 33 H 4.123113 4.471006 3.659652 5.449165 5.722611 34 H 2.942031 4.210157 4.680633 4.229902 5.209972 35 H 4.551620 3.774516 4.071402 5.567805 4.933603 36 H 3.381420 2.958688 5.335338 4.156490 3.803196 37 H 4.574514 4.589585 4.290076 5.532189 5.540495 38 H 3.962720 2.851588 4.917869 5.012656 4.165622 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335472 4.693724 7.094898 3.997494 5.204966 43 H 7.567643 8.282154 2.213682 8.914739 9.544904 44 H 5.408497 4.672898 8.125110 5.877464 5.188534 45 H 9.249206 9.498279 2.735440 10.614043 10.840230 46 H 7.330490 6.551085 2.673395 8.581724 7.912426 47 H 11.257774 11.134425 4.655195 12.619611 12.511550 48 H 9.761864 8.771603 4.633866 10.983983 10.096325 21 22 23 24 25 21 C 0.000000 22 C 6.837647 0.000000 23 C 4.756577 8.826068 0.000000 24 C 7.934324 2.536680 9.768362 0.000000 25 C 2.091511 7.702242 5.217837 8.162784 0.000000 26 C 9.018202 3.022596 11.072160 1.401365 9.328256 27 C 8.099953 3.766751 9.714100 1.400856 7.980309 28 C 10.094479 4.404393 12.174932 2.421961 10.202363 29 C 9.280730 4.948085 10.948933 2.422024 8.981703 30 C 10.212183 5.203033 12.118495 2.791753 10.044075 31 C 11.474508 6.616786 13.395521 4.229699 11.163004 32 H 4.769767 4.230505 4.838550 5.697218 5.924845 33 H 3.245751 3.817195 6.102059 4.692270 3.888669 34 H 2.642764 4.444639 5.188137 5.971792 4.134688 35 H 6.321311 4.869948 5.694304 4.863361 6.510836 36 H 5.984558 5.798469 4.302633 6.375294 6.461711 37 H 6.875154 4.677857 5.930695 5.330840 7.535783 38 H 3.770885 5.622245 5.057095 5.622967 3.251045 39 H 4.680592 7.217166 3.372270 7.354246 4.238195 40 H 4.581321 8.524382 2.163054 9.986766 5.829426 41 H 5.641951 9.388801 2.141532 9.781213 5.300237 42 H 1.081185 6.861780 4.882239 8.273505 3.152428 43 H 7.557397 1.079922 9.796675 2.941688 8.488272 44 H 3.135850 8.551620 5.751295 8.774873 1.080504 45 H 9.162855 2.726983 11.317248 2.161991 9.694824 46 H 7.454543 4.031059 8.803274 2.146684 7.218522 47 H 10.968966 5.068213 13.169586 3.406310 11.139164 48 H 9.609862 5.890331 11.100700 3.406705 9.085818 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152502 8.075688 7.531518 8.391744 33 H 5.792513 4.971255 6.891899 6.215558 7.072689 34 H 7.002694 6.439321 8.235045 7.760585 8.567891 35 H 6.183722 4.662336 7.124147 5.845679 6.978162 36 H 7.651025 6.349327 8.708655 7.584851 8.678717 37 H 6.461459 5.534655 7.555083 6.775387 7.690726 38 H 6.961903 5.266998 7.824650 6.356926 7.560504 39 H 8.745052 6.945520 9.631518 8.025121 9.310910 40 H 11.157690 10.230723 12.393447 11.562691 12.577941 41 H 11.162468 9.422371 12.094531 10.502165 11.793659 42 H 9.287620 8.600502 10.443520 9.835974 10.691542 43 H 2.916138 4.304232 4.246812 5.302412 5.276917 44 H 9.947057 8.448402 10.720347 9.340839 10.442124 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398305 3.329251 0.000000 34 H 9.946576 2.562209 1.782545 0.000000 35 H 8.226746 3.061651 4.269415 4.699613 0.000000 36 H 9.963280 2.502437 4.747916 4.521915 1.777485 37 H 9.003329 2.488116 4.909123 4.831507 1.774753 38 H 8.740964 4.038715 2.567893 3.507068 3.450583 39 H 10.467899 4.300909 4.513771 4.670743 3.444592 40 H 13.942981 4.520699 6.127514 4.696285 6.453961 41 H 12.943878 5.785605 6.577216 6.217407 5.484792 42 H 12.000568 4.678428 3.636501 2.534681 6.707152 43 H 6.618987 5.166602 4.632106 5.206480 5.932545 44 H 11.472938 6.864985 4.778286 5.186482 7.124797 45 H 4.587358 6.825832 5.997083 7.006764 6.639145 46 H 4.600729 5.592528 4.467614 5.939405 3.821957 47 H 2.674336 8.951074 7.786642 9.075147 8.138868 48 H 2.673181 8.067936 6.701180 8.300448 6.074075 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801172 0.000000 39 H 3.095291 4.632518 2.390032 0.000000 40 H 4.975792 6.201095 5.988404 4.955787 0.000000 41 H 4.460378 6.230056 4.724910 2.501819 4.297649 42 H 6.205287 6.991497 4.582171 5.346277 4.212393 43 H 6.842731 5.655000 6.600568 8.272125 9.365274 44 H 7.148474 8.296884 3.768104 4.599084 6.604736 45 H 7.950776 6.661165 7.482020 9.248874 11.196673 46 H 5.533221 4.945331 4.345658 5.923612 9.468723 47 H 9.688942 8.460603 8.858936 10.691131 13.301307 48 H 7.840327 7.199125 6.449391 8.003735 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127926 0.000000 43 H 10.431176 7.513012 0.000000 44 H 5.503102 4.168857 9.340959 0.000000 45 H 11.600623 9.310516 2.267133 10.392931 0.000000 46 H 8.400482 8.022433 4.774022 7.655004 4.295394 47 H 13.147670 11.271221 4.702808 11.667645 2.461276 48 H 10.446548 10.255613 6.322282 9.330447 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733690049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000762 -0.000003142 -0.000001972 2 9 0.000000464 -0.000002408 -0.000000202 3 9 -0.000000321 0.000001275 0.000000601 4 8 -0.000000339 0.000001437 0.000000661 5 7 0.000000157 -0.000001119 0.000002890 6 7 0.000000311 -0.000000162 -0.000001574 7 7 -0.000000358 0.000000134 0.000004190 8 7 -0.000000238 -0.000001083 0.000005167 9 7 -0.000000359 0.000002794 -0.000001145 10 6 -0.000000042 -0.000000013 0.000000319 11 6 0.000000148 -0.000000427 -0.000001586 12 6 0.000000134 -0.000001269 0.000001508 13 6 -0.000000187 0.000000320 0.000000351 14 6 -0.000000049 0.000000995 -0.000002750 15 6 0.000000143 -0.000001149 -0.000001597 16 6 0.000000236 -0.000000864 0.000000137 17 6 -0.000000387 0.000001926 0.000000725 18 6 0.000000439 -0.000001122 -0.000001552 19 6 0.000000160 -0.000000602 0.000000253 20 6 -0.000000480 0.000002267 0.000000723 21 6 0.000000361 -0.000002165 0.000003942 22 6 0.000000702 -0.000002755 -0.000002080 23 6 -0.000000246 0.000000977 0.000000538 24 6 0.000000042 -0.000000319 -0.000001625 25 6 -0.000000283 0.000000089 0.000005247 26 6 0.000000330 -0.000001147 -0.000002028 27 6 -0.000000167 0.000001334 -0.000000997 28 6 0.000000255 -0.000000321 -0.000002015 29 6 -0.000000291 0.000002132 -0.000000825 30 6 0.000000004 0.000001320 -0.000001365 31 6 -0.000000766 0.000001968 -0.000001002 32 1 0.000000425 -0.000001420 -0.000001944 33 1 0.000000177 -0.000001448 0.000001592 34 1 0.000000472 -0.000002606 0.000001011 35 1 -0.000000241 0.000002020 -0.000002415 36 1 -0.000000124 0.000001478 -0.000002694 37 1 0.000000124 0.000000663 -0.000004026 38 1 -0.000000410 0.000001541 0.000001871 39 1 -0.000000639 0.000002898 0.000000814 40 1 0.000000312 -0.000001599 0.000000056 41 1 -0.000000774 0.000003480 0.000000975 42 1 0.000000365 -0.000003162 0.000003496 43 1 0.000000859 -0.000003735 -0.000002076 44 1 -0.000000608 0.000001042 0.000006215 45 1 0.000000636 -0.000002426 -0.000002402 46 1 -0.000000344 0.000001994 -0.000000732 47 1 0.000000298 -0.000001030 -0.000002191 48 1 -0.000000666 0.000003409 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001711 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 0.000000067 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 16 17 18 57 DE= 1.73D-11 DEPred=-3.23D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00251 0.00336 0.00506 0.00579 Eigenvalues --- 0.00848 0.00938 0.01284 0.01460 0.01503 Eigenvalues --- 0.01584 0.01840 0.01961 0.02086 0.02107 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02195 Eigenvalues --- 0.02203 0.02211 0.02218 0.02230 0.02238 Eigenvalues --- 0.02272 0.02282 0.02285 0.02310 0.02477 Eigenvalues --- 0.02502 0.02592 0.02794 0.02866 0.04067 Eigenvalues --- 0.04878 0.05139 0.05290 0.05633 0.05686 Eigenvalues --- 0.05718 0.05859 0.06686 0.06851 0.07137 Eigenvalues --- 0.07775 0.08445 0.08710 0.09234 0.12422 Eigenvalues --- 0.14064 0.14982 0.15518 0.15952 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16036 0.16044 0.16103 0.16275 0.17244 Eigenvalues --- 0.17568 0.19746 0.20544 0.20782 0.22111 Eigenvalues --- 0.22461 0.22752 0.23173 0.23815 0.24063 Eigenvalues --- 0.24223 0.24424 0.24905 0.24997 0.25195 Eigenvalues --- 0.25420 0.25969 0.26099 0.26979 0.27865 Eigenvalues --- 0.28335 0.29138 0.29777 0.30849 0.31590 Eigenvalues --- 0.32620 0.33740 0.34042 0.34114 0.34553 Eigenvalues --- 0.34573 0.34631 0.34955 0.35000 0.35136 Eigenvalues --- 0.35475 0.35491 0.35541 0.35624 0.35658 Eigenvalues --- 0.35694 0.35765 0.35922 0.36235 0.36423 Eigenvalues --- 0.37035 0.40049 0.40784 0.42059 0.42518 Eigenvalues --- 0.42883 0.43380 0.44317 0.46095 0.46131 Eigenvalues --- 0.46513 0.46828 0.47313 0.47591 0.47683 Eigenvalues --- 0.48053 0.49285 0.49596 0.50239 0.52275 Eigenvalues --- 0.52891 0.53359 0.55146 0.56558 0.60414 Eigenvalues --- 0.63572 0.65976 1.30005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.49979960D-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: 0.51564 0.48436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 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0.00000 0.00000 1.92505 A55 2.13964 0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 -0.00000 0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11792 0.00000 -0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 -0.00000 0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 0.00000 -0.00000 2.00090 A67 2.12475 0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 0.00000 -0.00000 -0.00000 -0.00000 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0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 0.00000 -0.00000 0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13889 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95705 0.00000 0.00002 0.00001 0.00003 -2.95703 D90 0.18461 0.00000 0.00002 0.00001 0.00003 0.18464 D91 0.19270 0.00000 0.00002 0.00001 0.00003 0.19273 D92 -2.94882 0.00000 0.00002 0.00001 0.00003 -2.94879 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12056 0.00000 0.00000 0.00000 0.00000 -3.12056 D105 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12435 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.195152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550701 2.613057 2 9 0 -3.555455 -0.924267 1.740462 3 9 0 -6.938803 -0.986718 -1.491117 4 8 0 -0.783505 0.306796 -1.221879 5 7 0 -2.203776 2.004655 0.784461 6 7 0 1.569203 -1.036957 0.238673 7 7 0 -1.994660 2.742599 -0.325340 8 7 0 -3.829720 3.466296 0.764768 9 7 0 8.696813 0.780426 -1.731136 10 6 0 -1.506663 -0.179503 -0.116718 11 6 0 -0.867568 -1.537871 0.290957 12 6 0 -1.387731 0.834067 1.046892 13 6 0 -2.976277 -0.397518 -0.489785 14 6 0 -0.783456 -2.491142 -0.903790 15 6 0 0.498719 -1.349543 0.899599 16 6 0 -3.934628 -0.764325 0.453207 17 6 0 -3.420330 -0.237607 -1.803040 18 6 0 2.669097 -0.932662 1.066654 19 6 0 -5.270064 -0.968421 0.153003 20 6 0 -4.752103 -0.433386 -2.158054 21 6 0 -3.306602 2.438593 1.412901 22 6 0 2.416192 -1.173740 2.389668 23 6 0 -5.651867 -0.795524 -1.168820 24 6 0 3.973881 -0.574161 0.479471 25 6 0 -2.993489 3.608016 -0.292627 26 6 0 5.158072 -0.666466 1.223107 27 6 0 4.034240 -0.131917 -0.848375 28 6 0 6.375325 -0.316927 0.660558 29 6 0 5.247049 0.218631 -1.422297 30 6 0 6.420953 0.127800 -0.666380 31 6 0 7.681612 0.489290 -1.256087 32 1 0 -1.519500 -1.969438 1.057618 33 1 0 -0.343398 1.144276 1.131715 34 1 0 -1.718778 0.407373 1.993557 35 1 0 -0.125092 -2.073260 -1.666084 36 1 0 -1.773500 -2.650985 -1.336786 37 1 0 -0.383539 -3.455394 -0.583190 38 1 0 -1.026488 1.241675 -1.341739 39 1 0 -2.695115 0.039234 -2.559144 40 1 0 -5.980298 -1.248878 0.920535 41 1 0 -5.093708 -0.310264 -3.178581 42 1 0 -3.674661 1.985541 2.322977 43 1 0 3.095485 -1.143388 3.228638 44 1 0 -3.115049 4.364790 -1.054208 45 1 0 5.135351 -1.025093 2.246348 46 1 0 3.117366 -0.064684 -1.421861 47 1 0 7.289545 -0.391556 1.238400 48 1 0 5.290705 0.563055 -2.449411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531301 4.239657 6.295503 0.000000 5 N 4.975473 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341366 8.682215 3.078005 4.876952 7 N 5.885806 4.488823 6.301698 2.864230 1.349055 8 N 7.044991 4.506023 5.880880 4.817533 2.186430 9 N 9.345259 12.848192 15.736991 9.505793 11.253879 10 C 3.802593 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569784 2.876075 6.369548 2.406330 1.450887 13 C 4.990080 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138979 6.363689 2.815961 5.007962 15 C 1.744572 4.162240 7.820735 2.981313 4.308988 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219567 3.611948 3.610832 2.754445 3.633580 18 C 2.535022 6.260922 9.942678 4.323668 5.696697 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593083 21 C 5.820165 3.387927 5.775721 4.225239 1.341441 22 C 1.715290 6.012011 10.129729 5.047110 5.832923 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642224 11.096851 5.128685 6.701251 25 C 7.009111 4.999085 6.173610 4.079901 2.086752 26 C 4.698522 8.732679 12.401772 6.498272 7.843731 27 C 4.972869 8.058125 11.025038 4.852076 6.792933 28 C 6.073786 10.007770 13.503493 7.428421 8.888536 29 C 6.290298 9.423022 12.245513 6.034527 7.973359 30 C 6.755976 10.316417 13.431508 7.228059 8.945025 31 C 8.189677 11.715337 14.696610 8.467153 10.206912 32 H 2.789425 2.388257 6.068824 3.304396 4.041814 33 H 3.266488 3.868689 7.410786 2.536626 2.078904 34 H 3.217350 2.282697 6.429238 3.350206 2.061176 35 H 4.400414 4.969119 6.902017 2.509082 5.191868 36 H 4.818655 3.953021 5.428991 3.121180 5.134180 37 H 3.891855 4.676218 7.063298 3.836922 5.915731 38 H 5.159604 4.537284 6.320088 0.973348 2.547326 39 H 6.418900 4.489447 4.494680 2.348216 3.909474 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325987 5.190396 2.590270 4.773604 5.423676 42 H 5.677674 2.969935 5.834060 4.872675 2.128590 43 H 2.451439 6.818922 11.089976 6.079203 6.630713 44 H 7.964982 5.998189 6.591709 4.683111 3.127517 45 H 4.424202 8.706101 12.639434 6.988231 8.073368 46 H 4.904722 7.434092 10.098587 3.923619 6.120831 47 H 6.774719 10.869678 14.500013 8.468460 9.801584 48 H 7.116435 9.900592 12.364505 6.202301 8.288751 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050137 2.253778 0.000000 9 N 7.614844 10.960564 13.052105 0.000000 10 C 3.212862 2.969906 4.411968 10.374908 0.000000 11 C 2.488273 4.469070 5.834426 10.046927 1.555572 12 C 3.591296 2.427730 3.601601 10.460322 1.547726 13 C 4.647679 3.294078 4.151063 11.797861 1.531821 14 C 2.992470 5.403116 6.896004 10.062959 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082662 4.243375 12.911657 2.561610 17 C 5.450045 3.619083 4.525498 12.160046 2.551310 18 C 1.380651 6.098837 7.853444 6.862628 4.405064 19 C 6.840146 4.972801 4.702718 14.201482 3.854650 20 C 6.787305 4.587943 4.959959 13.510327 3.842446 21 C 6.101782 2.198885 1.322839 12.518644 3.526179 22 C 2.315790 6.493427 7.948688 7.761829 4.760175 23 C 7.360922 5.157997 5.022159 14.445914 4.320777 24 C 2.460618 6.875471 8.792205 5.387743 5.526985 25 C 6.532704 1.321998 1.355526 12.113122 4.072701 26 C 3.739834 8.073474 9.903040 4.831535 6.815494 27 C 2.842038 6.699555 8.797228 4.832310 5.589203 28 C 4.878036 8.966010 10.884235 3.509086 7.921412 29 C 4.226331 7.747004 9.885257 3.508827 6.890259 30 C 5.071021 8.819071 10.875202 2.595990 7.952588 31 C 6.474973 9.978673 12.060562 1.158044 9.282771 32 H 3.328705 4.933724 5.913550 10.941295 2.140817 33 H 3.035350 2.721086 4.204862 9.489664 2.159667 34 H 3.997065 3.302526 3.914461 11.067838 2.200609 35 H 2.751846 5.337170 7.093658 9.272203 2.809909 36 H 4.032471 5.492056 6.787171 11.025314 2.769114 37 H 3.215198 6.409159 7.848754 10.085273 3.494348 38 H 3.798352 2.055042 4.152640 9.742020 1.936748 39 H 5.212521 3.576130 4.907186 11.446003 2.725015 40 H 7.583193 5.776626 5.184796 15.052144 4.715175 41 H 7.523303 5.202409 5.604469 13.909103 4.717944 42 H 6.401400 3.226317 2.155155 13.074459 3.916598 43 H 3.358685 7.324018 8.676308 7.724979 5.770637 44 H 7.265854 2.101910 2.150981 12.362280 4.910844 45 H 4.092470 8.464403 10.136081 5.635982 7.100383 46 H 2.469716 5.934307 8.093896 5.651556 4.806061 47 H 5.842800 9.922937 11.779024 3.488852 8.902505 48 H 4.861626 7.895482 10.096628 3.487798 7.224753 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494030 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424882 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854393 5.829367 20 C 4.723045 4.816338 2.436794 4.643026 6.144894 21 C 4.797907 2.527950 3.431160 6.002966 5.393878 22 C 3.914111 4.506015 6.162183 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162052 6.512680 24 C 4.940031 5.572429 7.019641 5.312296 3.585314 25 C 5.598238 3.473840 4.010421 6.515941 6.180155 26 C 6.159269 6.717901 8.317089 6.569238 4.720257 27 C 5.225180 5.824340 7.024705 5.364626 4.127703 28 C 7.354373 7.857422 9.422433 7.643464 5.971426 29 C 6.588556 7.106051 8.298934 6.631644 5.513348 30 C 7.537472 8.025563 9.413558 7.669337 6.301403 31 C 8.921390 9.363523 10.722137 8.981339 7.721543 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721651 1.089879 2.897610 4.203669 3.033280 35 H 2.160537 4.172176 3.510135 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766269 3.750235 39 H 3.735005 3.917207 2.133553 3.577350 4.908379 40 H 5.159448 5.044433 3.426071 5.646109 6.479833 41 H 5.604014 5.735711 3.423558 5.339398 6.999064 42 H 4.941994 2.860827 3.752112 6.229909 5.528642 43 H 4.948877 5.363728 7.158861 5.825770 3.494298 44 H 6.457713 4.456933 4.797646 7.243117 7.037775 45 H 6.334156 6.888089 8.583634 6.863304 4.839148 46 H 4.580799 5.215208 6.173494 4.623041 3.727915 47 H 8.291573 8.765498 10.410272 8.612235 6.866429 48 H 7.060300 7.543149 8.550194 6.972266 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402075 4.185362 6.869806 4.129197 4.805149 22 C 6.652099 7.247078 1.368373 8.007706 8.521406 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910839 7.745805 1.475049 9.258107 9.116971 25 C 4.534245 4.153596 7.384463 5.130804 4.785966 26 C 9.125761 9.106617 2.508054 10.487246 10.473689 27 C 8.099192 7.516194 2.484380 9.395348 8.888530 28 C 10.321738 10.101013 3.778911 11.674636 11.479451 29 C 9.422680 8.687726 3.763800 10.700482 10.047363 30 C 10.454062 9.913444 4.266663 11.770852 11.286151 31 C 11.808059 11.139150 5.704593 13.109399 12.500485 32 H 2.765945 3.846525 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659649 5.449165 5.722611 34 H 2.942031 4.210158 4.680629 4.229903 5.209972 35 H 4.551622 3.774517 4.071402 5.567808 4.933605 36 H 3.381424 2.958688 5.335338 4.156494 3.803196 37 H 4.574516 4.589585 4.290075 5.532191 5.540495 38 H 3.962719 2.851588 4.917871 5.012655 4.165622 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335474 4.693728 7.094894 3.997497 5.204971 43 H 7.567642 8.282154 2.213682 8.914738 9.544904 44 H 5.408496 4.672901 8.125110 5.877464 5.188537 45 H 9.249209 9.498281 2.735439 10.614045 10.840231 46 H 7.330483 6.551082 2.673395 8.581720 7.912424 47 H 11.257777 11.134428 4.655195 12.619613 12.511553 48 H 9.761859 8.771602 4.633866 10.983980 10.096325 21 22 23 24 25 21 C 0.000000 22 C 6.837646 0.000000 23 C 4.756580 8.826067 0.000000 24 C 7.934319 2.536679 9.768362 0.000000 25 C 2.091511 7.702243 5.217839 8.162781 0.000000 26 C 9.018211 3.022598 11.072161 1.401364 9.328269 27 C 8.099930 3.766749 9.714099 1.400856 7.980284 28 C 10.094485 4.404394 12.174934 2.421960 10.202373 29 C 9.280707 4.948083 10.948932 2.422023 8.981679 30 C 10.212174 5.203032 12.118496 2.791753 10.044068 31 C 11.474499 6.616785 13.395522 4.229699 11.162996 32 H 4.769769 4.230504 4.838549 5.697218 5.924846 33 H 3.245751 3.817196 6.102059 4.692265 3.888669 34 H 2.642764 4.444637 5.188138 5.971787 4.134688 35 H 6.321311 4.869948 5.694306 4.863362 6.510836 36 H 5.984562 5.798469 4.302636 6.375295 6.461713 37 H 6.875155 4.677855 5.930696 5.330841 7.535783 38 H 3.770885 5.622248 5.057095 5.622968 3.251046 39 H 4.680596 7.217168 3.372270 7.354247 4.238199 40 H 4.581322 8.524380 2.163054 9.986765 5.829426 41 H 5.641956 9.388801 2.141532 9.781215 5.300242 42 H 1.081185 6.861777 4.882244 8.273499 3.152428 43 H 7.557395 1.079922 9.796674 2.941686 8.488272 44 H 3.135850 8.551621 5.751297 8.774870 1.080504 45 H 9.162877 2.726987 11.317249 2.161991 9.694851 46 H 7.454504 4.031055 8.803272 2.146684 7.218479 47 H 10.968981 5.068215 13.169588 3.406310 11.139184 48 H 9.609828 5.890328 11.100700 3.406704 9.085779 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805519 6.152505 8.075686 7.531521 8.391744 33 H 5.792523 4.971232 6.891904 6.215537 7.072681 34 H 7.002699 6.439304 8.235047 7.760569 8.567884 35 H 6.183714 4.662350 7.124141 5.845690 6.978164 36 H 7.651017 6.349338 8.708649 7.584861 8.678718 37 H 6.461446 5.534672 7.555073 6.775403 7.690729 38 H 6.961913 5.266985 7.824658 6.356915 7.560503 39 H 8.745055 6.945520 9.631522 8.025121 9.310912 40 H 11.157690 10.230720 12.393448 11.562689 12.577940 41 H 11.162470 9.422372 12.094534 10.502167 11.793662 42 H 9.287628 8.600480 10.443525 9.835951 10.691532 43 H 2.916141 4.304227 4.246814 5.302407 5.276914 44 H 9.947072 8.448377 10.720359 9.340814 10.442118 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398297 3.329252 0.000000 34 H 9.946568 2.562211 1.782545 0.000000 35 H 8.226748 3.061651 4.269413 4.699612 0.000000 36 H 9.963282 2.502437 4.747915 4.521917 1.777485 37 H 9.003331 2.488116 4.909122 4.831507 1.774753 38 H 8.740962 4.038715 2.567893 3.507068 3.450581 39 H 10.467901 4.300906 4.513772 4.670744 3.444591 40 H 13.942980 4.520699 6.127514 4.696286 6.453964 41 H 12.943881 5.785602 6.577217 6.217409 5.484792 42 H 12.000558 4.678430 3.636501 2.534681 6.707154 43 H 6.618984 5.166602 4.632107 5.206478 5.932545 44 H 11.472931 6.864986 4.778286 5.186482 7.124797 45 H 4.587358 6.825826 5.997104 7.006778 6.639129 46 H 4.600729 5.592533 4.467575 5.939378 3.821983 47 H 2.674336 8.951071 7.786655 9.075155 8.138858 48 H 2.673181 8.067940 6.701150 8.300425 6.074094 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095288 4.632516 2.390033 0.000000 40 H 4.975796 6.201098 5.988404 4.955787 0.000000 41 H 4.460377 6.230055 4.724911 2.501819 4.297649 42 H 6.205291 6.991499 4.582171 5.346281 4.212395 43 H 6.842731 5.654999 6.600572 8.272126 9.365272 44 H 7.148475 8.296884 3.768104 4.599088 6.604736 45 H 7.950761 6.661140 7.482036 9.248877 11.196674 46 H 5.533242 4.945364 4.345632 5.923609 9.468719 47 H 9.688932 8.460586 8.858949 10.691135 13.301308 48 H 7.840343 7.199150 6.449372 8.003734 11.902737 41 42 43 44 45 41 H 0.000000 42 H 6.127932 0.000000 43 H 10.431176 7.513009 0.000000 44 H 5.503107 4.168857 9.340961 0.000000 45 H 11.600624 9.310536 2.267143 10.392959 0.000000 46 H 8.400482 8.022397 4.774016 7.654959 4.295394 47 H 13.147673 11.271234 4.702812 11.667668 2.461277 48 H 10.446550 10.255581 6.322277 9.330407 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734478640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 -0.000003274 -0.000002008 2 9 0.000000521 -0.000002434 -0.000000115 3 9 -0.000000292 0.000001282 0.000000612 4 8 -0.000000313 0.000001422 0.000000665 5 7 -0.000000125 -0.000001174 0.000003166 6 7 -0.000000030 -0.000000285 -0.000001525 7 7 -0.000000150 0.000000305 0.000003823 8 7 0.000000065 -0.000001346 0.000005381 9 7 -0.000000573 0.000002723 -0.000001045 10 6 0.000000021 0.000000002 0.000000233 11 6 0.000000195 -0.000000385 -0.000001528 12 6 0.000000252 -0.000001465 0.000001454 13 6 -0.000000081 0.000000366 0.000000344 14 6 -0.000000032 0.000001021 -0.000002744 15 6 0.000000486 -0.000000940 -0.000001729 16 6 0.000000154 -0.000000868 0.000000162 17 6 -0.000000451 0.000001917 0.000000612 18 6 0.000000233 -0.000001150 -0.000001763 19 6 0.000000049 -0.000000609 0.000000163 20 6 -0.000000519 0.000002251 0.000000755 21 6 0.000000082 -0.000001923 0.000003936 22 6 0.000000645 -0.000002724 -0.000001788 23 6 -0.000000197 0.000000981 0.000000547 24 6 0.000000232 -0.000000325 -0.000001555 25 6 -0.000000440 0.000000074 0.000005256 26 6 0.000000444 -0.000001096 -0.000001950 27 6 -0.000000202 0.000001336 -0.000001178 28 6 0.000000110 -0.000000340 -0.000001852 29 6 -0.000000321 0.000002081 -0.000000900 30 6 -0.000000199 0.000001275 -0.000001331 31 6 -0.000000245 0.000002132 -0.000001241 32 1 0.000000381 -0.000001446 -0.000001903 33 1 0.000000200 -0.000001419 0.000001596 34 1 0.000000439 -0.000002585 0.000001032 35 1 -0.000000263 0.000002005 -0.000002391 36 1 -0.000000140 0.000001480 -0.000002703 37 1 0.000000109 0.000000669 -0.000004035 38 1 -0.000000434 0.000001544 0.000001890 39 1 -0.000000634 0.000002916 0.000000833 40 1 0.000000333 -0.000001602 0.000000064 41 1 -0.000000759 0.000003488 0.000000989 42 1 0.000000428 -0.000003132 0.000003395 43 1 0.000000899 -0.000003731 -0.000002035 44 1 -0.000000583 0.000001024 0.000006222 45 1 0.000000619 -0.000002356 -0.000002397 46 1 -0.000000358 0.000001926 -0.000000748 47 1 0.000000333 -0.000000966 -0.000002147 48 1 -0.000000660 0.000003350 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000044 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 16 17 18 58 DE= -4.18D-11 DEPred=-2.20D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00257 0.00305 0.00455 0.00571 Eigenvalues --- 0.00840 0.00938 0.01326 0.01473 0.01494 Eigenvalues --- 0.01573 0.01840 0.01951 0.02085 0.02107 Eigenvalues --- 0.02149 0.02153 0.02186 0.02189 0.02196 Eigenvalues --- 0.02202 0.02211 0.02218 0.02229 0.02238 Eigenvalues --- 0.02272 0.02281 0.02286 0.02310 0.02464 Eigenvalues --- 0.02501 0.02621 0.02793 0.02843 0.04061 Eigenvalues --- 0.04876 0.05114 0.05281 0.05634 0.05678 Eigenvalues --- 0.05721 0.05826 0.06711 0.06991 0.07140 Eigenvalues --- 0.07791 0.08484 0.08665 0.09238 0.12372 Eigenvalues --- 0.14151 0.14777 0.15262 0.15957 0.15988 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16031 0.16042 0.16101 0.16283 0.17228 Eigenvalues --- 0.17697 0.19806 0.20298 0.20466 0.22108 Eigenvalues --- 0.22456 0.22751 0.23116 0.23747 0.24078 Eigenvalues --- 0.24240 0.24438 0.24908 0.24995 0.25153 Eigenvalues --- 0.25454 0.25961 0.26137 0.27036 0.27897 Eigenvalues --- 0.28330 0.29127 0.29717 0.30760 0.31581 Eigenvalues --- 0.32569 0.33668 0.34046 0.34091 0.34555 Eigenvalues --- 0.34570 0.34629 0.34942 0.34963 0.35156 Eigenvalues --- 0.35473 0.35489 0.35541 0.35632 0.35657 Eigenvalues --- 0.35694 0.35775 0.35913 0.36239 0.36434 Eigenvalues --- 0.37125 0.40125 0.41046 0.42059 0.42639 Eigenvalues --- 0.42844 0.43341 0.44325 0.46097 0.46140 Eigenvalues --- 0.46489 0.46823 0.47324 0.47538 0.47678 Eigenvalues --- 0.48074 0.49337 0.49614 0.50544 0.52277 Eigenvalues --- 0.52891 0.53324 0.55106 0.56553 0.60505 Eigenvalues --- 0.63463 0.66028 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.52816546D-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: 0.56900 0.43100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.886599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757816 -1.550702 2.613057 2 9 0 -3.555457 -0.924272 1.740460 3 9 0 -6.938800 -0.986717 -1.491123 4 8 0 -0.783504 0.306800 -1.221875 5 7 0 -2.203779 2.004654 0.784466 6 7 0 1.569204 -1.036957 0.238673 7 7 0 -1.994661 2.742601 -0.325333 8 7 0 -3.829726 3.466292 0.764770 9 7 0 8.696814 0.780421 -1.731141 10 6 0 -1.506663 -0.179501 -0.116716 11 6 0 -0.867567 -1.537870 0.290957 12 6 0 -1.387733 0.834067 1.046896 13 6 0 -2.976276 -0.397517 -0.489786 14 6 0 -0.783456 -2.491139 -0.903790 15 6 0 0.498720 -1.349541 0.899600 16 6 0 -3.934628 -0.764327 0.453205 17 6 0 -3.420328 -0.237603 -1.803040 18 6 0 2.669098 -0.932662 1.066654 19 6 0 -5.270063 -0.968423 0.152999 20 6 0 -4.752101 -0.433382 -2.158056 21 6 0 -3.306609 2.438589 1.412903 22 6 0 2.416194 -1.173739 2.389668 23 6 0 -5.651865 -0.795522 -1.168824 24 6 0 3.973883 -0.574162 0.479470 25 6 0 -2.993493 3.608016 -0.292622 26 6 0 5.158072 -0.666455 1.223110 27 6 0 4.034243 -0.131931 -0.848380 28 6 0 6.375325 -0.316917 0.660559 29 6 0 5.247051 0.218616 -1.422303 30 6 0 6.420954 0.127797 -0.666383 31 6 0 7.681613 0.489285 -1.256091 32 1 0 -1.519499 -1.969437 1.057618 33 1 0 -0.343401 1.144277 1.131722 34 1 0 -1.718781 0.407371 1.993560 35 1 0 -0.125092 -2.073257 -1.666084 36 1 0 -1.773501 -2.650982 -1.336785 37 1 0 -0.383538 -3.455391 -0.583191 38 1 0 -1.026487 1.241680 -1.341733 39 1 0 -2.695112 0.039241 -2.559143 40 1 0 -5.980298 -1.248882 0.920530 41 1 0 -5.093704 -0.310257 -3.178583 42 1 0 -3.674669 1.985534 2.322977 43 1 0 3.095487 -1.143389 3.228638 44 1 0 -3.115052 4.364791 -1.054202 45 1 0 5.135349 -1.025070 2.246355 46 1 0 3.117369 -0.064707 -1.421869 47 1 0 7.289544 -0.391536 1.238405 48 1 0 5.290709 0.563029 -2.449421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975475 3.364456 6.045414 2.987523 0.000000 6 N 2.561247 5.341367 8.682214 3.078005 4.876955 7 N 5.885806 4.488824 6.301698 2.864230 1.349055 8 N 7.044993 4.506023 5.880875 4.817532 2.186429 9 N 9.345259 12.848195 15.736988 9.505792 11.253886 10 C 3.802593 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351334 2.387160 3.818179 12 C 3.569785 2.876076 6.369548 2.406330 1.450887 13 C 4.990081 2.363666 4.129338 2.416664 2.826817 14 C 3.953246 4.138976 6.363687 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981312 4.308989 16 C 5.225167 1.351436 3.585376 3.725961 3.282199 17 C 6.219568 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260924 9.942679 4.323666 5.696700 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373676 4.107476 2.352155 4.144160 4.593081 21 C 5.820168 3.387927 5.775717 4.225237 1.341441 22 C 1.715290 6.012014 10.129730 5.047108 5.832925 23 C 7.480436 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642226 11.096850 5.128683 6.701255 25 C 7.009112 4.999086 6.173607 4.079900 2.086752 26 C 4.698521 8.732680 12.401772 6.498269 7.843729 27 C 4.972870 8.058128 11.025037 4.852078 6.792945 28 C 6.073786 10.007771 13.503492 7.428419 8.888536 29 C 6.290298 9.423025 12.245511 6.034529 7.973371 30 C 6.755977 10.316419 13.431506 7.228058 8.945031 31 C 8.189677 11.715340 14.696608 8.467152 10.206919 32 H 2.789425 2.388256 6.068826 3.304396 4.041813 33 H 3.266488 3.868690 7.410786 2.536627 2.078904 34 H 3.217353 2.282697 6.429238 3.350206 2.061176 35 H 4.400414 4.969116 6.902014 2.509083 5.191868 36 H 4.818655 3.953016 5.428989 3.121181 5.134179 37 H 3.891855 4.676215 7.063296 3.836923 5.915730 38 H 5.159602 4.537285 6.320089 0.973348 2.547326 39 H 6.418900 4.489447 4.494680 2.348216 3.909472 40 H 6.953986 2.580216 2.608357 5.832385 4.986593 41 H 8.325988 5.190396 2.590270 4.773604 5.423674 42 H 5.677678 2.969934 5.834054 4.872674 2.128590 43 H 2.451438 6.818925 11.089978 6.079201 6.630715 44 H 7.964982 5.998190 6.591707 4.683110 3.127517 45 H 4.424202 8.706101 12.639435 6.988227 8.073361 46 H 4.904723 7.434096 10.098586 3.923624 6.120849 47 H 6.774718 10.869678 14.500012 8.468456 9.801580 48 H 7.116436 9.900596 12.364503 6.202304 8.288767 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614844 10.960569 13.052113 0.000000 10 C 3.212862 2.969906 4.411966 10.374909 0.000000 11 C 2.488273 4.469070 5.834425 10.046926 1.555572 12 C 3.591300 2.427730 3.601601 10.460327 1.547726 13 C 4.647679 3.294079 4.151060 11.797861 1.531821 14 C 2.992470 5.403116 6.896001 10.062958 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082663 4.243373 12.911658 2.561610 17 C 5.450044 3.619083 4.525493 12.160044 2.551310 18 C 1.380651 6.098839 7.853448 6.862628 4.405064 19 C 6.840147 4.972802 4.702715 14.201482 3.854650 20 C 6.787304 4.587943 4.959954 13.510324 3.842446 21 C 6.101785 2.198885 1.322839 12.518653 3.526178 22 C 2.315790 6.493426 7.948691 7.761829 4.760175 23 C 7.360922 5.157998 5.022155 14.445912 4.320777 24 C 2.460618 6.875473 8.792210 5.387743 5.526986 25 C 6.532705 1.321998 1.355526 12.113129 4.072700 26 C 3.739835 8.073470 9.903039 4.831535 6.815493 27 C 2.842037 6.699566 8.797242 4.832310 5.589206 28 C 4.878037 8.966007 10.884236 3.509086 7.921412 29 C 4.226330 7.747015 9.885270 3.508827 6.890262 30 C 5.071021 8.819075 10.875209 2.595990 7.952589 31 C 6.474973 9.978678 12.060570 1.158044 9.282772 32 H 3.328705 4.933724 5.913548 10.941295 2.140817 33 H 3.035354 2.721085 4.204862 9.489671 2.159667 34 H 3.997069 3.302526 3.914461 11.067845 2.200609 35 H 2.751846 5.337170 7.093656 9.272202 2.809909 36 H 4.032470 5.492057 6.787167 11.025312 2.769114 37 H 3.215196 6.409159 7.848752 10.085271 3.494348 38 H 3.798352 2.055042 4.152638 9.742021 1.936748 39 H 5.212520 3.576129 4.907181 11.446000 2.725015 40 H 7.583193 5.776627 5.184794 15.052144 4.715175 41 H 7.523302 5.202408 5.604462 13.909100 4.717944 42 H 6.401404 3.226317 2.155155 13.074469 3.916596 43 H 3.358685 7.324017 8.676311 7.724980 5.770637 44 H 7.265855 2.101910 2.150981 12.362286 4.910844 45 H 4.092472 8.464394 10.136074 5.635982 7.100381 46 H 2.469714 5.934326 8.093916 5.651556 4.806067 47 H 5.842801 9.922930 11.779021 3.488852 8.902503 48 H 4.861625 7.895498 10.096647 3.487798 7.224757 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880402 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797906 2.527950 3.431157 6.002964 5.393879 22 C 3.914111 4.506017 6.162183 4.777046 2.434731 23 C 5.056831 5.074228 2.788956 5.162050 6.512680 24 C 4.940031 5.572433 7.019641 5.312295 3.585314 25 C 5.598237 3.473839 4.010419 6.515940 6.180155 26 C 6.159270 6.717901 8.317088 6.569241 4.720257 27 C 5.225179 5.824350 7.024706 5.364620 4.127703 28 C 7.354374 7.857423 9.422432 7.643466 5.971427 29 C 6.588556 7.106060 8.298935 6.631640 5.513348 30 C 7.537472 8.025568 9.413558 7.669335 6.301403 31 C 8.921390 9.363528 10.722137 8.981338 7.721543 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189655 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033283 35 H 2.160537 4.172177 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577351 4.908379 40 H 5.159447 5.044433 3.426071 5.646106 6.479834 41 H 5.604014 5.735710 3.423558 5.339397 6.999064 42 H 4.941993 2.860827 3.752108 6.229906 5.528644 43 H 4.948877 5.363730 7.158862 5.825770 3.494298 44 H 6.457712 4.456933 4.797645 7.243116 7.037775 45 H 6.334158 6.888084 8.583633 6.863310 4.839149 46 H 4.580797 5.215223 6.173496 4.623031 3.727914 47 H 8.291574 8.765496 10.410271 8.612239 6.866430 48 H 7.060298 7.543161 8.550196 6.972258 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402072 4.185358 6.869810 4.129193 4.805144 22 C 6.652100 7.247078 1.368373 8.007708 8.521406 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534244 4.153593 7.384465 5.130803 4.785963 26 C 9.125761 9.106616 2.508054 10.487246 10.473687 27 C 8.099194 7.516194 2.484381 9.395349 8.888529 28 C 10.321738 10.101011 3.778911 11.674636 11.479449 29 C 9.422682 8.687725 3.763800 10.700483 10.047361 30 C 10.454063 9.913442 4.266663 11.770852 11.286149 31 C 11.808059 11.139148 5.704593 13.109399 12.500483 32 H 2.765945 3.846526 4.315012 3.985862 4.811417 33 H 4.123113 4.471007 3.659653 5.449165 5.722611 34 H 2.942031 4.210157 4.680634 4.229903 5.209972 35 H 4.551620 3.774515 4.071402 5.567805 4.933602 36 H 3.381420 2.958687 5.335337 4.156490 3.803195 37 H 4.574514 4.589585 4.290075 5.532189 5.540494 38 H 3.962720 2.851589 4.917869 5.012656 4.165623 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335470 4.693723 7.094899 3.997492 5.204965 43 H 7.567643 8.282154 2.213682 8.914740 9.544905 44 H 5.408496 4.672899 8.125111 5.877464 5.188534 45 H 9.249208 9.498280 2.735439 10.614045 10.840230 46 H 7.330486 6.551082 2.673395 8.581721 7.912424 47 H 11.257777 11.134426 4.655195 12.619613 12.511551 48 H 9.761861 8.771601 4.633866 10.983981 10.096323 21 22 23 24 25 21 C 0.000000 22 C 6.837649 0.000000 23 C 4.756576 8.826068 0.000000 24 C 7.934325 2.536680 9.768362 0.000000 25 C 2.091511 7.702244 5.217837 8.162785 0.000000 26 C 9.018211 3.022597 11.072161 1.401365 9.328266 27 C 8.099943 3.766750 9.714099 1.400856 7.980297 28 C 10.094487 4.404393 12.174933 2.421960 10.202372 29 C 9.280720 4.948084 10.948932 2.422023 8.981691 30 C 10.212182 5.203033 12.118495 2.791753 10.044074 31 C 11.474507 6.616785 13.395521 4.229699 11.163003 32 H 4.769767 4.230505 4.838550 5.697218 5.924844 33 H 3.245752 3.817197 6.102059 4.692270 3.888669 34 H 2.642764 4.444641 5.188137 5.971792 4.134688 35 H 6.321310 4.869948 5.694303 4.863361 6.510835 36 H 5.984558 5.798469 4.302633 6.375294 6.461711 37 H 6.875153 4.677855 5.930694 5.330840 7.535782 38 H 3.770884 5.622246 5.057095 5.622967 3.251045 39 H 4.680592 7.217167 3.372270 7.354245 4.238195 40 H 4.581320 8.524382 2.163054 9.986766 5.829426 41 H 5.641951 9.388801 2.141532 9.781213 5.300238 42 H 1.081185 6.861782 4.882238 8.273506 3.152428 43 H 7.557399 1.079922 9.796675 2.941687 8.488274 44 H 3.135850 8.551622 5.751295 8.774873 1.080504 45 H 9.162872 2.726986 11.317249 2.161991 9.694842 46 H 7.454523 4.031057 8.803272 2.146684 7.218499 47 H 10.968979 5.068214 13.169587 3.406310 11.139179 48 H 9.609846 5.890329 11.100698 3.406704 9.085798 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805520 6.152504 8.075687 7.531520 8.391744 33 H 5.792522 4.971245 6.891905 6.215549 7.072688 34 H 7.002700 6.439314 8.235049 7.760579 8.567891 35 H 6.183717 4.662344 7.124143 5.845685 6.978163 36 H 7.651020 6.349333 8.708651 7.584857 8.678717 37 H 6.461450 5.534664 7.555076 6.775395 7.690726 38 H 6.961908 5.266990 7.824654 6.356920 7.560503 39 H 8.745052 6.945518 9.631519 8.025119 9.310910 40 H 11.157691 10.230721 12.393449 11.562690 12.577941 41 H 11.162468 9.422370 12.094531 10.502164 11.793659 42 H 9.287630 8.600493 10.443528 9.835965 10.691541 43 H 2.916139 4.304229 4.246813 5.302409 5.276915 44 H 9.947068 8.448389 10.720356 9.340826 10.442123 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398304 3.329251 0.000000 34 H 9.946575 2.562209 1.782545 0.000000 35 H 8.226746 3.061651 4.269415 4.699612 0.000000 36 H 9.963280 2.502437 4.747916 4.521915 1.777485 37 H 9.003329 2.488117 4.909123 4.831507 1.774753 38 H 8.740963 4.038715 2.567893 3.507068 3.450582 39 H 10.467899 4.300908 4.513771 4.670744 3.444590 40 H 13.942981 4.520699 6.127514 4.696285 6.453960 41 H 12.943878 5.785605 6.577217 6.217408 5.484790 42 H 12.000567 4.678427 3.636502 2.534681 6.707151 43 H 6.618985 5.166602 4.632108 5.206482 5.932545 44 H 11.472936 6.864985 4.778286 5.186482 7.124796 45 H 4.587358 6.825828 5.997098 7.006775 6.639136 46 H 4.600729 5.592531 4.467595 5.939392 3.821972 47 H 2.674336 8.951072 7.786652 9.075155 8.138862 48 H 2.673181 8.067939 6.701166 8.300437 6.074085 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801172 0.000000 39 H 3.095290 4.632517 2.390032 0.000000 40 H 4.975792 6.201095 5.988404 4.955787 0.000000 41 H 4.460377 6.230055 4.724911 2.501819 4.297649 42 H 6.205286 6.991496 4.582170 5.346277 4.212390 43 H 6.842731 5.654999 6.600569 8.272125 9.365275 44 H 7.148474 8.296883 3.768103 4.599085 6.604736 45 H 7.950767 6.661150 7.482029 9.248875 11.196675 46 H 5.533233 4.945349 4.345643 5.923609 9.468720 47 H 9.688936 8.460592 8.858943 10.691132 13.301308 48 H 7.840336 7.199138 6.449380 8.003732 11.902739 41 42 43 44 45 41 H 0.000000 42 H 6.127926 0.000000 43 H 10.431176 7.513015 0.000000 44 H 5.503103 4.168857 9.340961 0.000000 45 H 11.600623 9.310533 2.267139 10.392949 0.000000 46 H 8.400480 8.022415 4.774019 7.654979 4.295394 47 H 13.147670 11.271234 4.702810 11.667661 2.461276 48 H 10.446547 10.255598 6.322279 9.330426 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734018579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003098 -0.000001948 2 9 0.000000494 -0.000002414 -0.000000133 3 9 -0.000000287 0.000001281 0.000000615 4 8 -0.000000333 0.000001400 0.000000677 5 7 0.000000026 -0.000001150 0.000003111 6 7 0.000000143 -0.000000162 -0.000001533 7 7 -0.000000338 0.000000153 0.000003878 8 7 -0.000000055 -0.000001249 0.000005297 9 7 -0.000000519 0.000002747 -0.000001065 10 6 0.000000017 -0.000000000 0.000000257 11 6 0.000000166 -0.000000440 -0.000001571 12 6 0.000000200 -0.000001424 0.000001470 13 6 -0.000000094 0.000000359 0.000000364 14 6 -0.000000040 0.000001009 -0.000002761 15 6 0.000000347 -0.000001141 -0.000001694 16 6 0.000000167 -0.000000877 0.000000142 17 6 -0.000000447 0.000001928 0.000000637 18 6 0.000000334 -0.000001100 -0.000001699 19 6 0.000000090 -0.000000602 0.000000206 20 6 -0.000000488 0.000002259 0.000000754 21 6 0.000000173 -0.000001963 0.000003921 22 6 0.000000700 -0.000002814 -0.000001947 23 6 -0.000000236 0.000000980 0.000000532 24 6 0.000000175 -0.000000305 -0.000001567 25 6 -0.000000340 0.000000161 0.000005318 26 6 0.000000292 -0.000001150 -0.000001990 27 6 -0.000000231 0.000001313 -0.000001012 28 6 0.000000162 -0.000000404 -0.000001723 29 6 -0.000000490 0.000002127 -0.000000975 30 6 -0.000000230 0.000001268 -0.000001299 31 6 -0.000000134 0.000002152 -0.000001297 32 1 0.000000406 -0.000001428 -0.000001928 33 1 0.000000198 -0.000001431 0.000001594 34 1 0.000000458 -0.000002596 0.000001028 35 1 -0.000000256 0.000002010 -0.000002398 36 1 -0.000000126 0.000001477 -0.000002697 37 1 0.000000118 0.000000664 -0.000004027 38 1 -0.000000432 0.000001544 0.000001881 39 1 -0.000000630 0.000002901 0.000000822 40 1 0.000000323 -0.000001596 0.000000057 41 1 -0.000000763 0.000003479 0.000000985 42 1 0.000000431 -0.000003131 0.000003438 43 1 0.000000878 -0.000003742 -0.000002062 44 1 -0.000000591 0.000001029 0.000006214 45 1 0.000000637 -0.000002387 -0.000002437 46 1 -0.000000337 0.000001964 -0.000000736 47 1 0.000000364 -0.000000995 -0.000002174 48 1 -0.000000637 0.000003395 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001708 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 0.000000030 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 16 17 18 59 DE= -2.00D-11 DEPred=-7.89D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00252 0.00353 0.00484 0.00567 Eigenvalues --- 0.00845 0.00931 0.01281 0.01460 0.01495 Eigenvalues --- 0.01575 0.01840 0.01948 0.02087 0.02107 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02195 Eigenvalues --- 0.02203 0.02211 0.02218 0.02231 0.02238 Eigenvalues --- 0.02272 0.02281 0.02285 0.02310 0.02476 Eigenvalues --- 0.02501 0.02598 0.02789 0.02829 0.04066 Eigenvalues --- 0.04876 0.05112 0.05280 0.05634 0.05688 Eigenvalues --- 0.05719 0.05829 0.06697 0.06907 0.07055 Eigenvalues --- 0.07746 0.08423 0.08699 0.09233 0.12325 Eigenvalues --- 0.13964 0.14955 0.15434 0.15953 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16030 0.16044 0.16099 0.16270 0.17238 Eigenvalues --- 0.17532 0.19619 0.20433 0.20828 0.22106 Eigenvalues --- 0.22456 0.22753 0.23146 0.23777 0.24058 Eigenvalues --- 0.24228 0.24473 0.24903 0.24996 0.25134 Eigenvalues --- 0.25397 0.25962 0.26118 0.26995 0.27874 Eigenvalues --- 0.28279 0.29159 0.29762 0.30834 0.31576 Eigenvalues --- 0.32577 0.33676 0.34071 0.34122 0.34556 Eigenvalues --- 0.34571 0.34648 0.34946 0.34966 0.35114 Eigenvalues --- 0.35472 0.35489 0.35526 0.35622 0.35661 Eigenvalues --- 0.35694 0.35768 0.35914 0.36256 0.36441 Eigenvalues --- 0.37025 0.40120 0.40627 0.42064 0.42491 Eigenvalues --- 0.42865 0.43386 0.44311 0.45988 0.46098 Eigenvalues --- 0.46536 0.46798 0.47287 0.47543 0.47675 Eigenvalues --- 0.48052 0.49260 0.49586 0.50250 0.52365 Eigenvalues --- 0.52892 0.53294 0.55118 0.56560 0.60429 Eigenvalues --- 0.63481 0.65945 1.30120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.90514937D-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: 0.71641 0.28359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.056701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550705 2.613054 2 9 0 -3.555455 -0.924265 1.740462 3 9 0 -6.938805 -0.986717 -1.491115 4 8 0 -0.783506 0.306795 -1.221882 5 7 0 -2.203774 2.004654 0.784460 6 7 0 1.569202 -1.036959 0.238670 7 7 0 -1.994663 2.742596 -0.325342 8 7 0 -3.829711 3.466302 0.764778 9 7 0 8.696813 0.780430 -1.731132 10 6 0 -1.506663 -0.179504 -0.116721 11 6 0 -0.867569 -1.537873 0.290953 12 6 0 -1.387729 0.834066 1.046889 13 6 0 -2.976278 -0.397519 -0.489787 14 6 0 -0.783457 -2.491142 -0.903795 15 6 0 0.498718 -1.349545 0.899596 16 6 0 -3.934628 -0.764324 0.453207 17 6 0 -3.420332 -0.237609 -1.803041 18 6 0 2.669096 -0.932664 1.066653 19 6 0 -5.270064 -0.968419 0.153004 20 6 0 -4.752105 -0.433387 -2.158054 21 6 0 -3.306594 2.438597 1.412909 22 6 0 2.416190 -1.173742 2.389667 23 6 0 -5.651868 -0.795523 -1.168818 24 6 0 3.973880 -0.574161 0.479471 25 6 0 -2.993488 3.608017 -0.292623 26 6 0 5.158070 -0.666457 1.223111 27 6 0 4.034241 -0.131926 -0.848378 28 6 0 6.375322 -0.316916 0.660563 29 6 0 5.247050 0.218623 -1.422299 30 6 0 6.420952 0.127802 -0.666378 31 6 0 7.681612 0.489293 -1.256083 32 1 0 -1.519501 -1.969440 1.057613 33 1 0 -0.343396 1.144274 1.131711 34 1 0 -1.718775 0.407371 1.993555 35 1 0 -0.125092 -2.073260 -1.666088 36 1 0 -1.773501 -2.650985 -1.336791 37 1 0 -0.383540 -3.455395 -0.583195 38 1 0 -1.026490 1.241674 -1.341742 39 1 0 -2.695117 0.039231 -2.559146 40 1 0 -5.980298 -1.248875 0.920537 41 1 0 -5.093711 -0.310266 -3.178580 42 1 0 -3.674647 1.985547 2.322987 43 1 0 3.095482 -1.143391 3.228638 44 1 0 -3.115051 4.364791 -1.054204 45 1 0 5.135346 -1.025076 2.246355 46 1 0 3.117368 -0.064700 -1.421867 47 1 0 7.289542 -0.391537 1.238409 48 1 0 5.290708 0.563040 -2.449415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531302 4.239657 6.295503 0.000000 5 N 4.975472 3.364453 6.045416 2.987523 0.000000 6 N 2.561247 5.341366 8.682215 3.078007 4.876951 7 N 5.885807 4.488818 6.301694 2.864229 1.349055 8 N 7.044987 4.506024 5.880892 4.817538 2.186429 9 N 9.345259 12.848191 15.736993 9.505794 11.253876 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569783 2.876075 6.369549 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138982 6.363690 2.815960 5.007962 15 C 1.744572 4.162239 7.820735 2.981314 4.308987 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260920 9.942678 4.323669 5.696694 19 C 6.536528 2.337062 2.342682 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820161 3.387930 5.775732 4.225242 1.341441 22 C 1.715290 6.012008 10.129727 5.047111 5.832920 23 C 7.480432 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642222 11.096851 5.128686 6.701248 25 C 7.009110 4.999083 6.173612 4.079904 2.086752 26 C 4.698521 8.732676 12.401772 6.498272 7.843723 27 C 4.972869 8.058125 11.025040 4.852079 6.792935 28 C 6.073786 10.007766 13.503493 7.428421 8.888529 29 C 6.290298 9.423022 12.245515 6.034530 7.973360 30 C 6.755976 10.316415 13.431510 7.228060 8.945022 31 C 8.189677 11.715336 14.696612 8.467154 10.206909 32 H 2.789425 2.388259 6.068823 3.304396 4.041814 33 H 3.266489 3.868689 7.410786 2.536626 2.078904 34 H 3.217347 2.282696 6.429239 3.350206 2.061176 35 H 4.400414 4.969121 6.902019 2.509082 5.191868 36 H 4.818655 3.953025 5.428993 3.121178 5.134181 37 H 3.891855 4.676221 7.063299 3.836922 5.915731 38 H 5.159605 4.537283 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909477 40 H 6.953981 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423678 42 H 5.677668 2.969942 5.834077 4.872680 2.128590 43 H 2.451439 6.818918 11.089974 6.079204 6.630709 44 H 7.964982 5.998186 6.591709 4.683113 3.127517 45 H 4.424202 8.706096 12.639433 6.988230 8.073357 46 H 4.904723 7.434093 10.098590 3.923624 6.120839 47 H 6.774718 10.869673 14.500013 8.468459 9.801574 48 H 7.116435 9.900593 12.364508 6.202304 8.288755 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614844 10.960565 13.052098 0.000000 10 C 3.212862 2.969905 4.411972 10.374908 0.000000 11 C 2.488273 4.469069 5.834429 10.046927 1.555572 12 C 3.591294 2.427730 3.601601 10.460318 1.547726 13 C 4.647679 3.294075 4.151071 11.797862 1.531821 14 C 2.992471 5.403114 6.896009 10.062961 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534453 16 C 5.514753 4.082657 4.243381 12.911657 2.561610 17 C 5.450046 3.619081 4.525510 12.160048 2.551310 18 C 1.380651 6.098838 7.853440 6.862628 4.405063 19 C 6.840147 4.972797 4.702726 14.201482 3.854650 20 C 6.787305 4.587940 4.959973 13.510330 3.842446 21 C 6.101780 2.198885 1.322839 12.518637 3.526184 22 C 2.315790 6.493427 7.948682 7.761829 4.760175 23 C 7.360922 5.157993 5.022171 14.445916 4.320777 24 C 2.460619 6.875472 8.792200 5.387743 5.526984 25 C 6.532704 1.321998 1.355526 12.113121 4.072703 26 C 3.739835 8.073470 9.903028 4.831536 6.815492 27 C 2.842037 6.699561 8.797230 4.832310 5.589204 28 C 4.878037 8.966007 10.884223 3.509087 7.921411 29 C 4.226330 7.747009 9.885258 3.508827 6.890260 30 C 5.071021 8.819072 10.875196 2.595990 7.952587 31 C 6.474973 9.978674 12.060556 1.158044 9.282770 32 H 3.328705 4.933723 5.913553 10.941296 2.140817 33 H 3.035347 2.721088 4.204860 9.489659 2.159667 34 H 3.997062 3.302526 3.914461 11.067833 2.200609 35 H 2.751846 5.337168 7.093664 9.272205 2.809909 36 H 4.032471 5.492054 6.787178 11.025315 2.769114 37 H 3.215198 6.409157 7.848759 10.085275 3.494348 38 H 3.798354 2.055041 4.152644 9.742022 1.936747 39 H 5.212522 3.576129 4.907198 11.446006 2.725015 40 H 7.583193 5.776621 5.184803 15.052143 4.715175 41 H 7.523304 5.202407 5.604484 13.909107 4.717944 42 H 6.401397 3.226317 2.155155 13.074449 3.916603 43 H 3.358685 7.324018 8.676300 7.724979 5.770636 44 H 7.265855 2.101910 2.150981 12.362281 4.910845 45 H 4.092471 8.464396 10.136064 5.635982 7.100381 46 H 2.469715 5.934319 8.093905 5.651556 4.806064 47 H 5.842801 9.922931 11.779008 3.488853 8.902502 48 H 4.861626 7.895491 10.096634 3.487798 7.224755 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.840994 4.494030 17 C 3.548534 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424879 5.880402 4.269852 2.216356 19 C 4.441315 4.372700 2.449605 4.854396 5.829366 20 C 4.723044 4.816339 2.436794 4.643026 6.144893 21 C 4.797910 2.527950 3.431168 6.002971 5.393877 22 C 3.914111 4.506012 6.162182 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572425 7.019641 5.312297 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159270 6.717894 8.317088 6.569242 4.720257 27 C 5.225179 5.824340 7.024706 5.364623 4.127703 28 C 7.354374 7.857416 9.422432 7.643467 5.971427 29 C 6.588556 7.106051 8.298935 6.631643 5.513348 30 C 7.537473 8.025559 9.413558 7.669338 6.301404 31 C 8.921390 9.363519 10.722138 8.981341 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897610 4.203669 3.033278 35 H 2.160537 4.172175 3.510136 1.090486 2.737817 36 H 2.170088 4.239850 2.691133 1.092347 3.443567 37 H 2.162246 4.697344 4.010190 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766268 3.750237 39 H 3.735004 3.917207 2.133553 3.577348 4.908379 40 H 5.159448 5.044432 3.426071 5.646112 6.479833 41 H 5.604013 5.735712 3.423558 5.339397 6.999064 42 H 4.941998 2.860827 3.752122 6.229916 5.528640 43 H 4.948877 5.363725 7.158860 5.825770 3.494298 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334157 6.888079 8.583632 6.863310 4.839148 46 H 4.580798 5.215212 6.173497 4.623035 3.727914 47 H 8.291574 8.765490 10.410271 8.612240 6.866429 48 H 7.060299 7.543151 8.550197 6.972263 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383896 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402082 4.185373 6.869800 4.129205 4.805161 22 C 6.652097 7.247078 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745806 1.475049 9.258106 9.116972 25 C 4.534245 4.153601 7.384462 5.130804 4.785971 26 C 9.125759 9.106617 2.508054 10.487244 10.473689 27 C 8.099193 7.516197 2.484380 9.395349 8.888533 28 C 10.321737 10.101014 3.778911 11.674635 11.479452 29 C 9.422681 8.687729 3.763800 10.700483 10.047366 30 C 10.454061 9.913446 4.266663 11.770852 11.286153 31 C 11.808059 11.139152 5.704593 13.109400 12.500488 32 H 2.765944 3.846523 4.315012 3.985860 4.811413 33 H 4.123113 4.471007 3.659646 5.449165 5.722612 34 H 2.942031 4.210159 4.680625 4.229903 5.209973 35 H 4.551625 3.774517 4.071403 5.567810 4.933606 36 H 3.381427 2.958686 5.335338 4.156498 3.803195 37 H 4.574518 4.589584 4.290077 5.532193 5.540494 38 H 3.962718 2.851588 4.917872 5.012654 4.165622 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335486 4.693741 7.094886 3.997512 5.204987 43 H 7.567639 8.282154 2.213682 8.914735 9.544903 44 H 5.408495 4.672905 8.125110 5.877463 5.188540 45 H 9.249205 9.498281 2.735439 10.614042 10.840231 46 H 7.330486 6.551085 2.673395 8.581722 7.912428 47 H 11.257775 11.134429 4.655195 12.619611 12.511553 48 H 9.761861 8.771605 4.633866 10.983982 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756591 8.826066 0.000000 24 C 7.934313 2.536679 9.768362 0.000000 25 C 2.091511 7.702241 5.217841 8.162780 0.000000 26 C 9.018199 3.022597 11.072161 1.401364 9.328262 27 C 8.099930 3.766749 9.714101 1.400856 7.980290 28 C 10.094473 4.404393 12.174934 2.421961 10.202367 29 C 9.280706 4.948083 10.948935 2.422023 8.981683 30 C 10.212167 5.203033 12.118497 2.791753 10.044067 31 C 11.474492 6.616785 13.395524 4.229699 11.162995 32 H 4.769772 4.230504 4.838547 5.697218 5.924846 33 H 3.245748 3.817193 6.102059 4.692261 3.888669 34 H 2.642764 4.444632 5.188139 5.971782 4.134688 35 H 6.321316 4.869948 5.694308 4.863363 6.510839 36 H 5.984569 5.798469 4.302637 6.375296 6.461715 37 H 6.875160 4.677856 5.930697 5.330842 7.535785 38 H 3.770889 5.622250 5.057094 5.622969 3.251048 39 H 4.680607 7.217168 3.372270 7.354249 4.238206 40 H 4.581329 8.524377 2.163054 9.986764 5.829425 41 H 5.641969 9.388801 2.141532 9.781216 5.300248 42 H 1.081185 6.861767 4.882260 8.273490 3.152428 43 H 7.557386 1.079922 9.796672 2.941687 8.488270 44 H 3.135850 8.551621 5.751297 8.774871 1.080504 45 H 9.162860 2.726986 11.317248 2.161991 9.694839 46 H 7.454511 4.031056 8.803275 2.146684 7.218491 47 H 10.968965 5.068214 13.169588 3.406310 11.139174 48 H 9.609831 5.890329 11.100703 3.406704 9.085788 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805520 6.152505 8.075687 7.531520 8.391744 33 H 5.792515 4.971232 6.891897 6.215536 7.072676 34 H 7.002691 6.439303 8.235039 7.760567 8.567880 35 H 6.183718 4.662347 7.124145 5.845688 6.978165 36 H 7.651021 6.349336 8.708652 7.584860 8.678720 37 H 6.461451 5.534669 7.555078 6.775400 7.690730 38 H 6.961912 5.266990 7.824657 6.356920 7.560504 39 H 8.745056 6.945523 9.631523 8.025124 9.310915 40 H 11.157688 10.230720 12.393446 11.562690 12.577939 41 H 11.162471 9.422375 12.094536 10.502171 11.793665 42 H 9.287612 8.600477 10.443509 9.835948 10.691522 43 H 2.916139 4.304229 4.246813 5.302408 5.276915 44 H 9.947067 8.448385 10.720354 9.340821 10.442118 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398292 3.329253 0.000000 34 H 9.946564 2.562211 1.782545 0.000000 35 H 8.226749 3.061651 4.269411 4.699611 0.000000 36 H 9.963283 2.502437 4.747915 4.521917 1.777485 37 H 9.003333 2.488117 4.909122 4.831506 1.774753 38 H 8.740964 4.038715 2.567894 3.507069 3.450581 39 H 10.467905 4.300904 4.513772 4.670745 3.444590 40 H 13.942980 4.520699 6.127514 4.696286 6.453967 41 H 12.943885 5.785600 6.577218 6.217410 5.484793 42 H 12.000547 4.678435 3.636497 2.534680 6.707159 43 H 6.618985 5.166602 4.632105 5.206473 5.932546 44 H 11.472931 6.864986 4.778287 5.186482 7.124799 45 H 4.587358 6.825828 5.997093 7.006767 6.639135 46 H 4.600729 5.592532 4.467580 5.939380 3.821977 47 H 2.674336 8.951072 7.786645 9.075145 8.138863 48 H 2.673181 8.067940 6.701151 8.300426 6.074090 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095285 4.632514 2.390033 0.000000 40 H 4.975800 6.201101 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297649 42 H 6.205301 6.991505 4.582175 5.346293 4.212408 43 H 6.842732 5.655000 6.600573 8.272126 9.365268 44 H 7.148477 8.296886 3.768106 4.599094 6.604733 45 H 7.950766 6.661149 7.482033 9.248878 11.196671 46 H 5.533237 4.945355 4.345641 5.923613 9.468721 47 H 9.688937 8.460593 8.858947 10.691136 13.301305 48 H 7.840340 7.199145 6.449378 8.003738 11.902739 41 42 43 44 45 41 H 0.000000 42 H 6.127948 0.000000 43 H 10.431176 7.512996 0.000000 44 H 5.503111 4.168857 9.340959 0.000000 45 H 11.600624 9.310516 2.267140 10.392950 0.000000 46 H 8.400486 8.022401 4.774018 7.654973 4.295394 47 H 13.147674 11.271215 4.702810 11.667659 2.461277 48 H 10.446555 10.255581 6.322278 9.330418 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733209657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000765 -0.000003173 -0.000002023 2 9 0.000000509 -0.000002438 -0.000000154 3 9 -0.000000302 0.000001276 0.000000604 4 8 -0.000000296 0.000001422 0.000000664 5 7 0.000000068 -0.000001165 0.000003145 6 7 0.000000113 -0.000000185 -0.000001534 7 7 -0.000000226 0.000000338 0.000004035 8 7 -0.000000119 -0.000001323 0.000005232 9 7 -0.000000497 0.000002735 -0.000001095 10 6 -0.000000058 0.000000028 0.000000248 11 6 0.000000222 -0.000000443 -0.000001549 12 6 0.000000215 -0.000001407 0.000001478 13 6 -0.000000080 0.000000341 0.000000342 14 6 -0.000000036 0.000001028 -0.000002732 15 6 0.000000300 -0.000001079 -0.000001640 16 6 0.000000148 -0.000000873 0.000000141 17 6 -0.000000415 0.000001925 0.000000664 18 6 0.000000354 -0.000001124 -0.000001683 19 6 0.000000128 -0.000000617 0.000000236 20 6 -0.000000529 0.000002258 0.000000740 21 6 0.000000121 -0.000001996 0.000003860 22 6 0.000000662 -0.000002762 -0.000001934 23 6 -0.000000221 0.000000985 0.000000527 24 6 0.000000146 -0.000000314 -0.000001578 25 6 -0.000000343 0.000000105 0.000005246 26 6 0.000000388 -0.000001093 -0.000001987 27 6 -0.000000167 0.000001318 -0.000001087 28 6 0.000000178 -0.000000322 -0.000001920 29 6 -0.000000308 0.000002089 -0.000000894 30 6 -0.000000177 0.000001270 -0.000001335 31 6 -0.000000426 0.000002087 -0.000001136 32 1 0.000000397 -0.000001431 -0.000001911 33 1 0.000000194 -0.000001444 0.000001590 34 1 0.000000459 -0.000002581 0.000001035 35 1 -0.000000259 0.000002003 -0.000002403 36 1 -0.000000140 0.000001481 -0.000002707 37 1 0.000000108 0.000000659 -0.000004031 38 1 -0.000000436 0.000001541 0.000001877 39 1 -0.000000642 0.000002927 0.000000821 40 1 0.000000317 -0.000001607 0.000000052 41 1 -0.000000760 0.000003492 0.000000983 42 1 0.000000406 -0.000003166 0.000003440 43 1 0.000000885 -0.000003749 -0.000002048 44 1 -0.000000592 0.000001036 0.000006222 45 1 0.000000629 -0.000002371 -0.000002386 46 1 -0.000000346 0.000001942 -0.000000751 47 1 0.000000317 -0.000000977 -0.000002161 48 1 -0.000000654 0.000003353 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000046 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 16 17 18 60 DE= 6.82D-12 DEPred=-4.06D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00239 0.00267 0.00455 0.00603 Eigenvalues --- 0.00851 0.00944 0.01333 0.01479 0.01491 Eigenvalues --- 0.01572 0.01841 0.01953 0.02086 0.02107 Eigenvalues --- 0.02149 0.02153 0.02187 0.02191 0.02196 Eigenvalues --- 0.02202 0.02211 0.02218 0.02232 0.02239 Eigenvalues --- 0.02273 0.02281 0.02286 0.02310 0.02476 Eigenvalues --- 0.02501 0.02599 0.02788 0.02860 0.04061 Eigenvalues --- 0.04887 0.05140 0.05287 0.05634 0.05692 Eigenvalues --- 0.05721 0.05828 0.06716 0.07024 0.07300 Eigenvalues --- 0.07792 0.08470 0.08722 0.09248 0.12434 Eigenvalues --- 0.14295 0.15029 0.15324 0.15960 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16032 0.16042 0.16098 0.16283 0.17245 Eigenvalues --- 0.17631 0.19834 0.20424 0.20913 0.22101 Eigenvalues --- 0.22475 0.22750 0.23105 0.23732 0.24087 Eigenvalues --- 0.24233 0.24414 0.24909 0.24997 0.25145 Eigenvalues --- 0.25388 0.25966 0.26178 0.26971 0.27886 Eigenvalues --- 0.28426 0.29138 0.29769 0.30821 0.31643 Eigenvalues --- 0.32596 0.33705 0.34080 0.34107 0.34562 Eigenvalues --- 0.34571 0.34638 0.34945 0.34974 0.35176 Eigenvalues --- 0.35473 0.35490 0.35543 0.35626 0.35665 Eigenvalues --- 0.35696 0.35773 0.35915 0.36257 0.36446 Eigenvalues --- 0.37112 0.40115 0.40838 0.42067 0.42651 Eigenvalues --- 0.42980 0.43402 0.44365 0.46094 0.46214 Eigenvalues --- 0.46530 0.46835 0.47323 0.47555 0.47677 Eigenvalues --- 0.48073 0.49445 0.49664 0.50487 0.52299 Eigenvalues --- 0.52893 0.53323 0.55127 0.56551 0.60554 Eigenvalues --- 0.63465 0.66007 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.81115445D-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: 0.35587 0.64413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 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A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 -0.00000 0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 0.00000 2.11466 A50 2.12638 0.00000 -0.00000 0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 0.00000 -0.00000 0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 0.00000 0.00000 -0.00000 0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07697 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 0.00000 2.08683 A76 2.10251 -0.00000 -0.00000 0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 -0.00000 -0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 -0.00000 0.00000 2.09284 A81 2.10048 0.00000 0.00000 -0.00000 0.00000 2.10048 A82 2.09099 0.00000 -0.00000 0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 -0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 -0.00000 0.00000 0.00000 -0.00613 D4 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D5 -2.90006 -0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 0.00000 0.00000 0.00000 0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 -0.00000 -0.00000 -0.00000 -0.00000 3.02895 D9 0.01403 -0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 -0.00000 -0.00000 -1.01990 D11 1.05744 -0.00000 -0.00000 -0.00000 -0.00000 1.05743 D12 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D13 1.96644 -0.00000 -0.00001 -0.00000 -0.00001 1.96643 D14 -2.23941 -0.00000 -0.00001 -0.00000 -0.00001 -2.23942 D15 -0.17005 -0.00000 -0.00001 -0.00000 -0.00001 -0.17005 D16 -0.01984 0.00000 -0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 -0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00000 0.00000 -3.01906 D19 0.12970 0.00000 0.00000 0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 -0.00000 0.00000 0.00000 -0.00439 D21 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 -0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 -0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 -0.00000 0.00000 0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 -0.00000 -0.00000 -0.00000 -0.92874 D31 1.22458 -0.00000 -0.00000 -0.00000 -0.00000 1.22458 D32 -3.00909 -0.00000 -0.00000 -0.00000 -0.00000 -3.00909 D33 -2.99481 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84150 -0.00000 -0.00000 -0.00000 -0.00000 -0.84150 D35 1.20801 -0.00000 -0.00000 -0.00000 -0.00000 1.20801 D36 1.16521 -0.00000 -0.00000 -0.00000 -0.00000 1.16521 D37 -2.96466 -0.00000 -0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91515 -0.00000 -0.00000 -0.00000 -0.00000 -0.91515 D39 1.29056 0.00000 -0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 -0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 -0.00000 -0.00000 -0.00000 -2.90113 D42 -2.94488 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 0.00000 -0.00000 -3.12056 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 -0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13409 0.00000 0.00000 -0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.516858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550701 2.613057 2 9 0 -3.555456 -0.924270 1.740461 3 9 0 -6.938801 -0.986719 -1.491121 4 8 0 -0.783505 0.306799 -1.221876 5 7 0 -2.203778 2.004655 0.784464 6 7 0 1.569203 -1.036956 0.238672 7 7 0 -1.994661 2.742600 -0.325335 8 7 0 -3.829723 3.466294 0.764771 9 7 0 8.696814 0.780422 -1.731139 10 6 0 -1.506663 -0.179502 -0.116717 11 6 0 -0.867568 -1.537870 0.290957 12 6 0 -1.387733 0.834067 1.046894 13 6 0 -2.976276 -0.397517 -0.489786 14 6 0 -0.783456 -2.491140 -0.903791 15 6 0 0.498720 -1.349542 0.899599 16 6 0 -3.934628 -0.764327 0.453205 17 6 0 -3.420329 -0.237605 -1.803040 18 6 0 2.669097 -0.932662 1.066654 19 6 0 -5.270063 -0.968423 0.153000 20 6 0 -4.752102 -0.433384 -2.158055 21 6 0 -3.306606 2.438591 1.412904 22 6 0 2.416193 -1.173739 2.389668 23 6 0 -5.651866 -0.795523 -1.168822 24 6 0 3.973882 -0.574161 0.479471 25 6 0 -2.993491 3.608017 -0.292622 26 6 0 5.158072 -0.666457 1.223109 27 6 0 4.034242 -0.131927 -0.848379 28 6 0 6.375325 -0.316919 0.660559 29 6 0 5.247051 0.218620 -1.422302 30 6 0 6.420953 0.127798 -0.666382 31 6 0 7.681613 0.489286 -1.256089 32 1 0 -1.519500 -1.969437 1.057618 33 1 0 -0.343400 1.144277 1.131719 34 1 0 -1.718780 0.407371 1.993559 35 1 0 -0.125092 -2.073258 -1.666085 36 1 0 -1.773500 -2.650983 -1.336786 37 1 0 -0.383538 -3.455392 -0.583191 38 1 0 -1.026488 1.241678 -1.341736 39 1 0 -2.695113 0.039238 -2.559143 40 1 0 -5.980298 -1.248881 0.920531 41 1 0 -5.093706 -0.310260 -3.178582 42 1 0 -3.674664 1.985537 2.322978 43 1 0 3.095486 -1.143389 3.228638 44 1 0 -3.115051 4.364792 -1.054203 45 1 0 5.135349 -1.025075 2.246353 46 1 0 3.117368 -0.064700 -1.421867 47 1 0 7.289544 -0.391541 1.238404 48 1 0 5.290708 0.563035 -2.449418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975473 3.364456 6.045415 2.987523 0.000000 6 N 2.561247 5.341367 8.682215 3.078005 4.876953 7 N 5.885805 4.488823 6.301698 2.864230 1.349055 8 N 7.044991 4.506024 5.880880 4.817533 2.186429 9 N 9.345259 12.848194 15.736990 9.505793 11.253884 10 C 3.802593 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351334 2.387160 3.818179 12 C 3.569784 2.876076 6.369548 2.406330 1.450888 13 C 4.990080 2.363666 4.129338 2.416664 2.826817 14 C 3.953246 4.138977 6.363687 2.815961 5.007962 15 C 1.744572 4.162240 7.820735 2.981312 4.308989 16 C 5.225166 1.351436 3.585376 3.725961 3.282199 17 C 6.219567 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260923 9.942678 4.323667 5.696699 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593082 21 C 5.820165 3.387928 5.775721 4.225239 1.341441 22 C 1.715290 6.012013 10.129729 5.047109 5.832924 23 C 7.480435 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642225 11.096851 5.128684 6.701253 25 C 7.009111 4.999086 6.173610 4.079901 2.086752 26 C 4.698521 8.732680 12.401772 6.498270 7.843729 27 C 4.972869 8.058127 11.025038 4.852078 6.792941 28 C 6.073786 10.007770 13.503492 7.428420 8.888535 29 C 6.290298 9.423025 12.245512 6.034529 7.973367 30 C 6.755977 10.316419 13.431507 7.228059 8.945029 31 C 8.189677 11.715339 14.696610 8.467153 10.206917 32 H 2.789425 2.388256 6.068825 3.304396 4.041813 33 H 3.266487 3.868689 7.410786 2.536627 2.078904 34 H 3.217351 2.282697 6.429238 3.350206 2.061176 35 H 4.400414 4.969117 6.902015 2.509083 5.191868 36 H 4.818655 3.953018 5.428990 3.121181 5.134180 37 H 3.891855 4.676216 7.063297 3.836923 5.915730 38 H 5.159603 4.537284 6.320088 0.973348 2.547326 39 H 6.418900 4.489447 4.494680 2.348216 3.909473 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325988 5.190396 2.590270 4.773604 5.423675 42 H 5.677675 2.969935 5.834059 4.872675 2.128590 43 H 2.451439 6.818924 11.089977 6.079202 6.630714 44 H 7.964982 5.998190 6.591709 4.683111 3.127517 45 H 4.424202 8.706101 12.639434 6.988228 8.073362 46 H 4.904723 7.434095 10.098587 3.923623 6.120844 47 H 6.774718 10.869678 14.500012 8.468458 9.801581 48 H 7.116435 9.900595 12.364504 6.202304 8.288762 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614844 10.960568 13.052111 0.000000 10 C 3.212862 2.969906 4.411967 10.374909 0.000000 11 C 2.488273 4.469070 5.834426 10.046927 1.555572 12 C 3.591298 2.427730 3.601601 10.460326 1.547726 13 C 4.647679 3.294079 4.151063 11.797861 1.531821 14 C 2.992470 5.403116 6.896003 10.062958 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514753 4.082663 4.243375 12.911658 2.561610 17 C 5.450045 3.619083 4.525497 12.160045 2.551310 18 C 1.380651 6.098838 7.853446 6.862628 4.405064 19 C 6.840147 4.972802 4.702718 14.201482 3.854650 20 C 6.787304 4.587943 4.959959 13.510326 3.842446 21 C 6.101783 2.198885 1.322839 12.518650 3.526179 22 C 2.315790 6.493427 7.948689 7.761829 4.760176 23 C 7.360922 5.157998 5.022159 14.445913 4.320777 24 C 2.460618 6.875473 8.792208 5.387743 5.526985 25 C 6.532705 1.321998 1.355526 12.113127 4.072701 26 C 3.739835 8.073471 9.903038 4.831536 6.815493 27 C 2.842037 6.699564 8.797238 4.832310 5.589205 28 C 4.878037 8.966008 10.884234 3.509087 7.921412 29 C 4.226330 7.747012 9.885266 3.508827 6.890261 30 C 5.071021 8.819074 10.875207 2.595990 7.952589 31 C 6.474973 9.978677 12.060568 1.158044 9.282772 32 H 3.328705 4.933724 5.913549 10.941295 2.140817 33 H 3.035352 2.721086 4.204862 9.489669 2.159667 34 H 3.997067 3.302526 3.914461 11.067843 2.200609 35 H 2.751846 5.337170 7.093658 9.272203 2.809909 36 H 4.032471 5.492057 6.787170 11.025313 2.769114 37 H 3.215197 6.409159 7.848754 10.085271 3.494348 38 H 3.798352 2.055042 4.152639 9.742022 1.936748 39 H 5.212520 3.576129 4.907185 11.446001 2.725015 40 H 7.583193 5.776627 5.184797 15.052144 4.715175 41 H 7.523302 5.202409 5.604468 13.909102 4.717944 42 H 6.401402 3.226317 2.155155 13.074465 3.916598 43 H 3.358685 7.324018 8.676309 7.724980 5.770637 44 H 7.265855 2.101910 2.150981 12.362285 4.910845 45 H 4.092471 8.464396 10.136074 5.635982 7.100382 46 H 2.469714 5.934321 8.093911 5.651556 4.806065 47 H 5.842801 9.922932 11.779020 3.488853 8.902504 48 H 4.861625 7.895494 10.096642 3.487798 7.224756 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840990 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424883 5.880402 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854392 5.829367 20 C 4.723045 4.816338 2.436794 4.643026 6.144894 21 C 4.797907 2.527950 3.431159 6.002966 5.393879 22 C 3.914111 4.506016 6.162183 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162051 6.512680 24 C 4.940031 5.572431 7.019641 5.312295 3.585314 25 C 5.598238 3.473840 4.010421 6.515941 6.180155 26 C 6.159269 6.717900 8.317088 6.569241 4.720257 27 C 5.225179 5.824347 7.024706 5.364622 4.127703 28 C 7.354374 7.857422 9.422432 7.643465 5.971427 29 C 6.588556 7.106057 8.298935 6.631641 5.513348 30 C 7.537472 8.025566 9.413558 7.669336 6.301403 31 C 8.921390 9.363527 10.722138 8.981339 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033281 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750235 39 H 3.735005 3.917206 2.133553 3.577351 4.908379 40 H 5.159447 5.044433 3.426071 5.646107 6.479834 41 H 5.604014 5.735710 3.423558 5.339398 6.999064 42 H 4.941994 2.860827 3.752111 6.229908 5.528643 43 H 4.948877 5.363729 7.158862 5.825769 3.494298 44 H 6.457713 4.456933 4.797647 7.243118 7.037776 45 H 6.334157 6.888085 8.583633 6.863309 4.839149 46 H 4.580798 5.215218 6.173496 4.623034 3.727914 47 H 8.291574 8.765496 10.410271 8.612238 6.866429 48 H 7.060299 7.543158 8.550196 6.972261 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402075 4.185361 6.869808 4.129197 4.805148 22 C 6.652100 7.247078 1.368373 8.007707 8.521406 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745804 1.475049 9.258107 9.116971 25 C 4.534246 4.153596 7.384464 5.130805 4.785966 26 C 9.125761 9.106616 2.508054 10.487246 10.473688 27 C 8.099193 7.516194 2.484380 9.395349 8.888530 28 C 10.321738 10.101012 3.778911 11.674636 11.479450 29 C 9.422681 8.687726 3.763800 10.700483 10.047362 30 C 10.454063 9.913443 4.266663 11.770852 11.286150 31 C 11.808060 11.139149 5.704593 13.109400 12.500485 32 H 2.765945 3.846526 4.315012 3.985861 4.811416 33 H 4.123113 4.471007 3.659651 5.449165 5.722611 34 H 2.942031 4.210158 4.680632 4.229903 5.209972 35 H 4.551621 3.774515 4.071402 5.567806 4.933603 36 H 3.381421 2.958688 5.335338 4.156492 3.803195 37 H 4.574515 4.589585 4.290075 5.532190 5.540494 38 H 3.962719 2.851588 4.917870 5.012655 4.165622 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335473 4.693727 7.094896 3.997497 5.204970 43 H 7.567643 8.282154 2.213682 8.914739 9.544905 44 H 5.408497 4.672901 8.125110 5.877465 5.188537 45 H 9.249208 9.498280 2.735439 10.614045 10.840231 46 H 7.330486 6.551082 2.673395 8.581721 7.912424 47 H 11.257777 11.134427 4.655195 12.619613 12.511552 48 H 9.761861 8.771602 4.633866 10.983981 10.096324 21 22 23 24 25 21 C 0.000000 22 C 6.837647 0.000000 23 C 4.756580 8.826068 0.000000 24 C 7.934322 2.536680 9.768362 0.000000 25 C 2.091511 7.702244 5.217839 8.162783 0.000000 26 C 9.018210 3.022597 11.072161 1.401364 9.328266 27 C 8.099938 3.766750 9.714099 1.400856 7.980293 28 C 10.094485 4.404393 12.174933 2.421960 10.202372 29 C 9.280716 4.948084 10.948932 2.422023 8.981688 30 C 10.212179 5.203033 12.118495 2.791753 10.044072 31 C 11.474504 6.616785 13.395522 4.229699 11.163001 32 H 4.769768 4.230504 4.838549 5.697218 5.924845 33 H 3.245751 3.817196 6.102059 4.692268 3.888669 34 H 2.642764 4.444639 5.188138 5.971790 4.134688 35 H 6.321311 4.869948 5.694304 4.863362 6.510836 36 H 5.984561 5.798469 4.302634 6.375295 6.461713 37 H 6.875155 4.677855 5.930695 5.330840 7.535784 38 H 3.770885 5.622247 5.057095 5.622968 3.251046 39 H 4.680595 7.217167 3.372270 7.354246 4.238198 40 H 4.581322 8.524381 2.163054 9.986766 5.829427 41 H 5.641955 9.388801 2.141532 9.781214 5.300242 42 H 1.081185 6.861780 4.882243 8.273502 3.152428 43 H 7.557397 1.079922 9.796675 2.941687 8.488273 44 H 3.135850 8.551621 5.751297 8.774872 1.080504 45 H 9.162872 2.726986 11.317249 2.161991 9.694843 46 H 7.454518 4.031056 8.803272 2.146684 7.218494 47 H 10.968978 5.068214 13.169587 3.406310 11.139180 48 H 9.609841 5.890329 11.100699 3.406705 9.085793 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805520 6.152504 8.075687 7.531520 8.391744 33 H 5.792521 4.971241 6.891904 6.215545 7.072685 34 H 7.002699 6.439310 8.235048 7.760575 8.567889 35 H 6.183717 4.662346 7.124143 5.845687 6.978163 36 H 7.651019 6.349335 8.708650 7.584858 8.678718 37 H 6.461449 5.534666 7.555075 6.775397 7.690727 38 H 6.961910 5.266990 7.824656 6.356919 7.560504 39 H 8.745053 6.945519 9.631520 8.025120 9.310911 40 H 11.157691 10.230721 12.393448 11.562690 12.577941 41 H 11.162469 9.422371 12.094532 10.502166 11.793660 42 H 9.287627 8.600488 10.443525 9.835960 10.691537 43 H 2.916140 4.304229 4.246813 5.302409 5.276915 44 H 9.947069 8.448386 10.720357 9.340823 10.442121 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398302 3.329251 0.000000 34 H 9.946573 2.562209 1.782545 0.000000 35 H 8.226747 3.061651 4.269414 4.699612 0.000000 36 H 9.963281 2.502437 4.747916 4.521916 1.777485 37 H 9.003329 2.488117 4.909123 4.831506 1.774753 38 H 8.740964 4.038715 2.567893 3.507068 3.450582 39 H 10.467900 4.300908 4.513772 4.670744 3.444590 40 H 13.942981 4.520699 6.127514 4.696285 6.453962 41 H 12.943880 5.785604 6.577217 6.217408 5.484791 42 H 12.000563 4.678429 3.636501 2.534681 6.707153 43 H 6.618985 5.166602 4.632108 5.206481 5.932545 44 H 11.472935 6.864985 4.778286 5.186482 7.124797 45 H 4.587358 6.825828 5.997099 7.006775 6.639134 46 H 4.600729 5.592532 4.467589 5.939387 3.821975 47 H 2.674336 8.951072 7.786652 9.075154 8.138861 48 H 2.673181 8.067939 6.701161 8.300434 6.074088 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095290 4.632517 2.390032 0.000000 40 H 4.975793 6.201096 5.988404 4.955787 0.000000 41 H 4.460377 6.230056 4.724911 2.501819 4.297649 42 H 6.205289 6.991498 4.582171 5.346280 4.212395 43 H 6.842731 5.654999 6.600571 8.272126 9.365274 44 H 7.148476 8.296885 3.768104 4.599088 6.604737 45 H 7.950765 6.661147 7.482031 9.248876 11.196674 46 H 5.533236 4.945353 4.345641 5.923609 9.468720 47 H 9.688935 8.460590 8.858946 10.691133 13.301308 48 H 7.840338 7.199141 6.449378 8.003733 11.902739 41 42 43 44 45 41 H 0.000000 42 H 6.127931 0.000000 43 H 10.431176 7.513011 0.000000 44 H 5.503106 4.168857 9.340961 0.000000 45 H 11.600623 9.310532 2.267140 10.392951 0.000000 46 H 8.400481 8.022409 4.774018 7.654974 4.295394 47 H 13.147671 11.271232 4.702811 11.667662 2.461277 48 H 10.446548 10.255593 6.322279 9.330421 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733490884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3235 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000789 -0.000003224 -0.000002019 2 9 0.000000495 -0.000002403 -0.000000166 3 9 -0.000000316 0.000001282 0.000000613 4 8 -0.000000338 0.000001428 0.000000668 5 7 0.000000009 -0.000001167 0.000003076 6 7 0.000000074 -0.000000238 -0.000001581 7 7 -0.000000366 0.000000078 0.000003911 8 7 0.000000019 -0.000001105 0.000005376 9 7 -0.000000438 0.000002786 -0.000001090 10 6 -0.000000032 -0.000000005 0.000000289 11 6 0.000000185 -0.000000424 -0.000001545 12 6 0.000000171 -0.000001395 0.000001467 13 6 -0.000000133 0.000000343 0.000000354 14 6 -0.000000037 0.000001023 -0.000002747 15 6 0.000000316 -0.000001049 -0.000001659 16 6 0.000000201 -0.000000862 0.000000116 17 6 -0.000000397 0.000001907 0.000000698 18 6 0.000000326 -0.000001155 -0.000001652 19 6 0.000000118 -0.000000591 0.000000234 20 6 -0.000000485 0.000002257 0.000000730 21 6 0.000000252 -0.000002013 0.000003920 22 6 0.000000654 -0.000002727 -0.000001873 23 6 -0.000000236 0.000000980 0.000000543 24 6 0.000000138 -0.000000321 -0.000001599 25 6 -0.000000410 0.000000099 0.000005237 26 6 0.000000465 -0.000001115 -0.000001949 27 6 -0.000000166 0.000001337 -0.000001150 28 6 0.000000215 -0.000000255 -0.000002065 29 6 -0.000000167 0.000002095 -0.000000809 30 6 -0.000000063 0.000001316 -0.000001368 31 6 -0.000000702 0.000001979 -0.000001043 32 1 0.000000417 -0.000001428 -0.000001942 33 1 0.000000184 -0.000001429 0.000001591 34 1 0.000000468 -0.000002580 0.000001010 35 1 -0.000000256 0.000002006 -0.000002400 36 1 -0.000000128 0.000001481 -0.000002700 37 1 0.000000115 0.000000662 -0.000004029 38 1 -0.000000422 0.000001539 0.000001870 39 1 -0.000000640 0.000002891 0.000000816 40 1 0.000000314 -0.000001591 0.000000055 41 1 -0.000000768 0.000003476 0.000000973 42 1 0.000000436 -0.000003117 0.000003462 43 1 0.000000886 -0.000003728 -0.000002053 44 1 -0.000000594 0.000001029 0.000006209 45 1 0.000000612 -0.000002381 -0.000002388 46 1 -0.000000371 0.000001934 -0.000000745 47 1 0.000000284 -0.000000977 -0.000002165 48 1 -0.000000675 0.000003351 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000073 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 16 17 18 61 DE= 4.46D-11 DEPred=-7.52D-12 R=-5.93D+00 Trust test=-5.93D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00136 0.00246 0.00396 0.00460 0.00606 Eigenvalues --- 0.00865 0.00932 0.01268 0.01461 0.01489 Eigenvalues --- 0.01568 0.01842 0.01945 0.02088 0.02108 Eigenvalues --- 0.02149 0.02153 0.02186 0.02190 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02230 0.02238 Eigenvalues --- 0.02272 0.02281 0.02286 0.02310 0.02464 Eigenvalues --- 0.02501 0.02567 0.02793 0.02862 0.04069 Eigenvalues --- 0.04877 0.05109 0.05286 0.05636 0.05689 Eigenvalues --- 0.05722 0.05822 0.06708 0.06965 0.07016 Eigenvalues --- 0.07734 0.08445 0.08686 0.09234 0.12247 Eigenvalues --- 0.13874 0.14877 0.15388 0.15957 0.15986 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16009 Eigenvalues --- 0.16030 0.16041 0.16098 0.16277 0.17240 Eigenvalues --- 0.17551 0.19475 0.20405 0.20761 0.22101 Eigenvalues --- 0.22455 0.22762 0.23120 0.23767 0.24065 Eigenvalues --- 0.24229 0.24473 0.24912 0.24997 0.25129 Eigenvalues --- 0.25422 0.25963 0.26177 0.27001 0.27909 Eigenvalues --- 0.28251 0.29116 0.29739 0.30884 0.31543 Eigenvalues --- 0.32602 0.33630 0.34083 0.34141 0.34557 Eigenvalues --- 0.34570 0.34655 0.34936 0.34957 0.35123 Eigenvalues --- 0.35469 0.35488 0.35521 0.35622 0.35664 Eigenvalues --- 0.35696 0.35778 0.35918 0.36268 0.36453 Eigenvalues --- 0.37058 0.40077 0.40704 0.42085 0.42445 Eigenvalues --- 0.42818 0.43358 0.44303 0.46053 0.46099 Eigenvalues --- 0.46474 0.46795 0.47306 0.47534 0.47672 Eigenvalues --- 0.48065 0.49304 0.49601 0.50295 0.52344 Eigenvalues --- 0.52894 0.53311 0.55144 0.56542 0.60401 Eigenvalues --- 0.63467 0.66016 1.30133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.78178725D-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= 1.35750551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11792 -0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 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-0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.353466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757805 -1.550723 2.613042 2 9 0 -3.555450 -0.924260 1.740462 3 9 0 -6.938813 -0.986704 -1.491102 4 8 0 -0.783510 0.306790 -1.221893 5 7 0 -2.203764 2.004649 0.784462 6 7 0 1.569201 -1.036967 0.238663 7 7 0 -1.994665 2.742588 -0.325345 8 7 0 -3.829689 3.466310 0.764806 9 7 0 8.696811 0.780448 -1.731115 10 6 0 -1.506663 -0.179509 -0.116730 11 6 0 -0.867571 -1.537880 0.290938 12 6 0 -1.387720 0.834058 1.046882 13 6 0 -2.976280 -0.397518 -0.489789 14 6 0 -0.783457 -2.491143 -0.903815 15 6 0 0.498715 -1.349557 0.899585 16 6 0 -3.934628 -0.764319 0.453208 17 6 0 -3.420339 -0.237609 -1.803042 18 6 0 2.669091 -0.932671 1.066649 19 6 0 -5.270066 -0.968410 0.153011 20 6 0 -4.752114 -0.433384 -2.158050 21 6 0 -3.306569 2.438602 1.412929 22 6 0 2.416182 -1.173753 2.389661 23 6 0 -5.651875 -0.795514 -1.168810 24 6 0 3.973877 -0.574164 0.479472 25 6 0 -2.993484 3.608017 -0.292610 26 6 0 5.158059 -0.666415 1.223128 27 6 0 4.034246 -0.131968 -0.848390 28 6 0 6.375312 -0.316870 0.660584 29 6 0 5.247055 0.218586 -1.422307 30 6 0 6.420950 0.127809 -0.666370 31 6 0 7.681609 0.489305 -1.256071 32 1 0 -1.519505 -1.969450 1.057595 33 1 0 -0.343385 1.144264 1.131697 34 1 0 -1.718759 0.407362 1.993549 35 1 0 -0.125089 -2.073259 -1.666104 36 1 0 -1.773501 -2.650982 -1.336814 37 1 0 -0.383543 -3.455399 -0.583219 38 1 0 -1.026494 1.241670 -1.341752 39 1 0 -2.695125 0.039226 -2.559150 40 1 0 -5.980299 -1.248861 0.920547 41 1 0 -5.093723 -0.310263 -3.178575 42 1 0 -3.674610 1.985557 2.323015 43 1 0 3.095472 -1.143405 3.228635 44 1 0 -3.115053 4.364790 -1.054190 45 1 0 5.135331 -1.025000 2.246384 46 1 0 3.117378 -0.064775 -1.421892 47 1 0 7.289526 -0.391455 1.238443 48 1 0 5.290719 0.562971 -2.449433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445000 0.000000 3 F 8.740712 4.679107 0.000000 4 O 4.531306 4.239656 6.295503 0.000000 5 N 4.975466 3.364446 6.045417 2.987525 0.000000 6 N 2.561247 5.341362 8.682218 3.078012 4.876944 7 N 5.885807 4.488806 6.301682 2.864228 1.349054 8 N 7.044977 4.506020 5.880911 4.817546 2.186429 9 N 9.345260 12.848182 15.737000 9.505795 11.253858 10 C 3.802591 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114859 6.351334 2.387160 3.818179 12 C 3.569778 2.876072 6.369550 2.406329 1.450887 13 C 4.990074 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138994 6.363697 2.815956 5.007963 15 C 1.744572 4.162236 7.820733 2.981318 4.308984 16 C 5.225155 1.351436 3.585376 3.725961 3.282194 17 C 6.219562 3.611948 3.610832 2.754446 3.633587 18 C 2.535022 6.260912 9.942677 4.323673 5.696683 19 C 6.536518 2.337062 2.342682 4.862682 4.317408 20 C 7.373667 4.107476 2.352155 4.144160 4.593089 21 C 5.820147 3.387928 5.775752 4.225249 1.341441 22 C 1.715290 6.011997 10.129721 5.047115 5.832907 23 C 7.480424 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642214 11.096853 5.128690 6.701234 25 C 7.009107 4.999072 6.173611 4.079908 2.086751 26 C 4.698521 8.732661 12.401772 6.498269 7.843689 27 C 4.972871 8.058124 11.025047 4.852091 6.792945 28 C 6.073786 10.007752 13.503494 7.428419 8.888495 29 C 6.290300 9.423020 12.245523 6.034539 7.973366 30 C 6.755977 10.316407 13.431515 7.228062 8.945006 31 C 8.189678 11.715327 14.696618 8.467156 10.206892 32 H 2.789425 2.388264 6.068817 3.304395 4.041816 33 H 3.266490 3.868688 7.410787 2.536623 2.078904 34 H 3.217334 2.282697 6.429244 3.350205 2.061176 35 H 4.400413 4.969131 6.902032 2.509078 5.191867 36 H 4.818656 3.953042 5.429003 3.121170 5.134183 37 H 3.891857 4.676233 7.063304 3.836919 5.915731 38 H 5.159610 4.537280 6.320084 0.973348 2.547329 39 H 6.418897 4.489447 4.494680 2.348216 3.909484 40 H 6.953970 2.580216 2.608357 5.832385 4.986588 41 H 8.325981 5.190396 2.590270 4.773604 5.423684 42 H 5.677648 2.969950 5.834110 4.872688 2.128590 43 H 2.451438 6.818904 11.089965 6.079208 6.630696 44 H 7.964981 5.998173 6.591701 4.683116 3.127516 45 H 4.424201 8.706077 12.639430 6.988225 8.073307 46 H 4.904725 7.434100 10.098600 3.923645 6.120872 47 H 6.774718 10.869655 14.500012 8.468454 9.801529 48 H 7.116437 9.900596 12.364520 6.202318 8.288775 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050131 2.253778 0.000000 9 N 7.614844 10.960559 13.052076 0.000000 10 C 3.212861 2.969901 4.411978 10.374904 0.000000 11 C 2.488273 4.469066 5.834434 10.046927 1.555572 12 C 3.591285 2.427730 3.601601 10.460301 1.547726 13 C 4.647680 3.294066 4.151083 11.797862 1.531821 14 C 2.992471 5.403109 6.896019 10.062963 2.546799 15 C 1.296329 4.946013 6.476559 8.869401 2.534453 16 C 5.514752 4.082645 4.243387 12.911654 2.561610 17 C 5.450049 3.619075 4.525532 12.160055 2.551309 18 C 1.380651 6.098836 7.853426 6.862628 4.405061 19 C 6.840147 4.972783 4.702736 14.201482 3.854650 20 C 6.787309 4.587932 4.959997 13.510338 3.842446 21 C 6.101771 2.198885 1.322839 12.518610 3.526190 22 C 2.315790 6.493425 7.948664 7.761830 4.760172 23 C 7.360925 5.157982 5.022189 14.445920 4.320777 24 C 2.460619 6.875469 8.792183 5.387743 5.526982 25 C 6.532704 1.321998 1.355525 12.113110 4.072704 26 C 3.739838 8.073446 9.902984 4.831535 6.815484 27 C 2.842034 6.699583 8.797243 4.832310 5.589209 28 C 4.878039 8.965984 10.884180 3.509086 7.921403 29 C 4.226328 7.747027 9.885265 3.508827 6.890263 30 C 5.071022 8.819067 10.875176 2.595990 7.952584 31 C 6.474973 9.978668 12.060534 1.158044 9.282767 32 H 3.328705 4.933721 5.913558 10.941296 2.140816 33 H 3.035336 2.721091 4.204857 9.489637 2.159666 34 H 3.997048 3.302526 3.914460 11.067810 2.200609 35 H 2.751846 5.337164 7.093674 9.272205 2.809910 36 H 4.032471 5.492046 6.787192 11.025316 2.769113 37 H 3.215200 6.409154 7.848768 10.085281 3.494348 38 H 3.798359 2.055041 4.152652 9.742022 1.936747 39 H 5.212526 3.576128 4.907222 11.446015 2.725015 40 H 7.583192 5.776607 5.184807 15.052141 4.715175 41 H 7.523308 5.202401 5.604512 13.909120 4.717944 42 H 6.401384 3.226317 2.155155 13.074414 3.916613 43 H 3.358685 7.324016 8.676277 7.724981 5.770633 44 H 7.265857 2.101910 2.150981 12.362276 4.910846 45 H 4.092477 8.464357 10.136001 5.635981 7.100369 46 H 2.469707 5.934365 8.093946 5.651556 4.806077 47 H 5.842804 9.922896 11.778948 3.488852 8.902491 48 H 4.861622 7.895524 10.096661 3.487798 7.224762 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530758 3.902219 3.059927 0.000000 15 C 1.507533 2.889378 3.861649 2.489867 0.000000 16 C 3.167265 3.064963 1.393635 3.841004 4.494028 17 C 3.548532 3.660885 1.395490 3.583318 4.888722 18 C 3.670965 4.424866 5.880400 4.269854 2.216357 19 C 4.441316 4.372700 2.449605 4.854406 5.829364 20 C 4.723042 4.816341 2.436794 4.643029 6.144893 21 C 4.797915 2.527950 3.431181 6.002981 5.393872 22 C 3.914111 4.506000 6.162177 4.777049 2.434731 23 C 5.056831 5.074231 2.788956 5.162061 6.512678 24 C 4.940031 5.572411 7.019641 5.312299 3.585314 25 C 5.598240 3.473840 4.010422 6.515945 6.180155 26 C 6.159273 6.717865 8.317083 6.569257 4.720260 27 C 5.225176 5.824343 7.024712 5.364610 4.127701 28 C 7.354377 7.857387 9.422428 7.643480 5.971429 29 C 6.588553 7.106050 8.298941 6.631632 5.513346 30 C 7.537473 8.025543 9.413558 7.669340 6.301404 31 C 8.921390 9.363502 10.722138 8.981342 7.721544 32 H 1.095004 2.806625 2.643400 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189649 2.642376 34 H 2.721649 1.089879 2.897613 4.203670 3.033268 35 H 2.160537 4.172172 3.510144 1.090486 2.737816 36 H 2.170088 4.239851 2.691138 1.092347 3.443567 37 H 2.162246 4.697344 4.010193 1.092017 2.722436 38 H 3.227512 2.449939 2.685971 3.766265 3.750241 39 H 3.735000 3.917210 2.133553 3.577343 4.908379 40 H 5.159450 5.044432 3.426071 5.646124 6.479830 41 H 5.604010 5.735714 3.423558 5.339397 6.999063 42 H 4.942006 2.860827 3.752144 6.229931 5.528633 43 H 4.948877 5.363713 7.158854 5.825773 3.494298 44 H 6.457714 4.456933 4.797644 7.243119 7.037778 45 H 6.334164 6.888039 8.583624 6.863336 4.839153 46 H 4.580791 5.215233 6.173508 4.623006 3.727910 47 H 8.291579 8.765453 10.410264 8.612259 6.866432 48 H 7.060294 7.543159 8.550206 6.972243 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634287 6.767525 0.000000 19 C 1.383895 2.789571 7.991635 0.000000 20 C 2.756169 1.392115 8.106927 2.428071 0.000000 21 C 3.402091 4.185394 6.869782 4.129218 4.805184 22 C 6.652088 7.247076 1.368373 8.007695 8.521402 23 C 2.362383 2.386055 8.617109 1.386681 1.385389 24 C 7.910834 7.745810 1.475049 9.258104 9.116976 25 C 4.534238 4.153607 7.384456 5.130798 4.785976 26 C 9.125750 9.106618 2.508055 10.487238 10.473691 27 C 8.099196 7.516206 2.484381 9.395353 8.888542 28 C 10.321729 10.101016 3.778912 11.674630 11.479455 29 C 9.422684 8.687738 3.763800 10.700487 10.047376 30 C 10.454059 9.913451 4.266664 11.770851 11.286160 31 C 11.808055 11.139158 5.704593 13.109399 12.500496 32 H 2.765944 3.846516 4.315013 3.985858 4.811406 33 H 4.123113 4.471008 3.659632 5.449165 5.722612 34 H 2.942034 4.210162 4.680605 4.229907 5.209978 35 H 4.551636 3.774523 4.071403 5.567823 4.933615 36 H 3.381442 2.958684 5.335340 4.156513 3.803197 37 H 4.574527 4.589582 4.290081 5.532202 5.540494 38 H 3.962715 2.851587 4.917876 5.012651 4.165620 39 H 3.355049 1.083638 6.547200 3.873173 2.148358 40 H 2.153592 3.872204 8.656401 1.082680 3.413385 41 H 3.839208 2.167391 8.869645 3.400547 1.083203 42 H 3.335507 4.693769 7.094861 3.997539 5.205020 43 H 7.567629 8.282151 2.213682 8.914724 9.544899 44 H 5.408485 4.672907 8.125108 5.877452 5.188540 45 H 9.249193 9.498279 2.735440 10.614033 10.840231 46 H 7.330495 6.551099 2.673395 8.581731 7.912440 47 H 11.257764 11.134429 4.655195 12.619603 12.511555 48 H 9.761867 8.771618 4.633866 10.983990 10.096342 21 22 23 24 25 21 C 0.000000 22 C 6.837616 0.000000 23 C 4.756611 8.826060 0.000000 24 C 7.934292 2.536680 9.768364 0.000000 25 C 2.091511 7.702233 5.217840 8.162773 0.000000 26 C 9.018153 3.022595 11.072159 1.401365 9.328230 27 C 8.099935 3.766752 9.714108 1.400856 7.980311 28 C 10.094428 4.404392 12.174934 2.421961 10.202336 29 C 9.280707 4.948086 10.948942 2.422024 8.981701 30 C 10.212143 5.203034 12.118501 2.791753 10.044058 31 C 11.474466 6.616786 13.395528 4.229699 11.162985 32 H 4.769778 4.230505 4.838542 5.697218 5.924847 33 H 3.245745 3.817184 6.102060 4.692243 3.888670 34 H 2.642763 4.444611 5.188143 5.971761 4.134688 35 H 6.321324 4.869949 5.694320 4.863364 6.510842 36 H 5.984584 5.798471 4.302647 6.375297 6.461717 37 H 6.875168 4.677861 5.930702 5.330848 7.535787 38 H 3.770896 5.622254 5.057091 5.622973 3.251053 39 H 4.680628 7.217169 3.372270 7.354255 4.238218 40 H 4.581338 8.524367 2.163054 9.986760 5.829415 41 H 5.641994 9.388799 2.141532 9.781223 5.300257 42 H 1.081185 6.861737 4.882292 8.273462 3.152428 43 H 7.557360 1.079922 9.796664 2.941688 8.488260 44 H 3.135850 8.551617 5.751291 8.774868 1.080504 45 H 9.162797 2.726981 11.317244 2.161991 9.694790 46 H 7.454543 4.031060 8.803285 2.146684 7.218540 47 H 10.968905 5.068212 13.169585 3.406310 11.139129 48 H 9.609849 5.890332 11.100713 3.406704 9.085825 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455584 2.455194 1.437946 32 H 6.805525 6.152501 8.075691 7.531517 8.391745 33 H 5.792479 4.971234 6.891862 6.215533 7.072656 34 H 7.002655 6.439298 8.235005 7.760559 8.567858 35 H 6.183731 4.662332 7.124156 5.845676 6.978166 36 H 7.651035 6.349323 8.708664 7.584849 8.678721 37 H 6.461477 5.534652 7.555100 6.775387 7.690736 38 H 6.961904 5.267008 7.824649 6.356935 7.560506 39 H 8.745060 6.945534 9.631528 8.025136 9.310923 40 H 11.157680 10.230723 12.393438 11.562692 12.577937 41 H 11.162476 9.422386 12.094542 10.502183 11.793675 42 H 9.287559 8.600475 10.443457 9.835941 10.691491 43 H 2.916135 4.304234 4.246811 5.302414 5.276917 44 H 9.947039 8.448412 10.720328 9.340845 10.442115 45 H 1.084505 3.404044 2.133955 3.875342 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398270 3.329259 0.000000 34 H 9.946541 2.562216 1.782545 0.000000 35 H 8.226749 3.061651 4.269402 4.699609 0.000000 36 H 9.963284 2.502438 4.747912 4.521923 1.777485 37 H 9.003338 2.488116 4.909119 4.831507 1.774753 38 H 8.740965 4.038715 2.567893 3.507069 3.450577 39 H 10.467913 4.300897 4.513773 4.670748 3.444591 40 H 13.942977 4.520698 6.127514 4.696289 6.453981 41 H 12.943896 5.785592 6.577219 6.217414 5.484801 42 H 12.000514 4.678445 3.636491 2.534680 6.707171 43 H 6.618987 5.166602 4.632096 5.206451 5.932546 44 H 11.472927 6.864985 4.778288 5.186482 7.124801 45 H 4.587357 6.825836 5.997046 7.006720 6.639158 46 H 4.600729 5.592524 4.467603 5.939392 3.821942 47 H 2.674336 8.951078 7.786601 9.075103 8.138880 48 H 2.673181 8.067934 6.701159 8.300427 6.074068 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963682 4.801168 0.000000 39 H 3.095273 4.632507 2.390033 0.000000 40 H 4.975819 6.201112 5.988399 4.955787 0.000000 41 H 4.460372 6.230052 4.724909 2.501819 4.297649 42 H 6.205325 6.991518 4.582183 5.346320 4.212432 43 H 6.842734 5.655005 6.600577 8.272127 9.365255 44 H 7.148475 8.296886 3.768110 4.599103 6.604719 45 H 7.950791 6.661190 7.482018 9.248880 11.196659 46 H 5.533209 4.945316 4.345676 5.923628 9.468728 47 H 9.688955 8.460626 8.858933 10.691139 13.301295 48 H 7.840320 7.199118 6.449401 8.003753 11.902745 41 42 43 44 45 41 H 0.000000 42 H 6.127983 0.000000 43 H 10.431173 7.512959 0.000000 44 H 5.503115 4.168857 9.340954 0.000000 45 H 11.600628 9.310444 2.267126 10.392904 0.000000 46 H 8.400499 8.022425 4.774026 7.655028 4.295394 47 H 13.147680 11.271147 4.702805 11.667618 2.461276 48 H 10.446570 10.255591 6.322285 9.330463 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735241276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2421 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 4.47D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 -0.000003048 -0.000001971 2 9 0.000000558 -0.000002447 -0.000000145 3 9 -0.000000338 0.000001271 0.000000593 4 8 -0.000000227 0.000001398 0.000000585 5 7 -0.000000012 -0.000001167 0.000003187 6 7 0.000000063 -0.000000147 -0.000001483 7 7 -0.000000360 0.000000381 0.000003948 8 7 -0.000000164 -0.000001448 0.000005199 9 7 -0.000000615 0.000002683 -0.000001045 10 6 -0.000000082 0.000000108 0.000000247 11 6 0.000000319 -0.000000521 -0.000001525 12 6 0.000000239 -0.000001464 0.000001459 13 6 -0.000000016 0.000000310 0.000000374 14 6 -0.000000043 0.000001071 -0.000002681 15 6 0.000000373 -0.000001135 -0.000001733 16 6 0.000000168 -0.000000851 0.000000176 17 6 -0.000000444 0.000001904 0.000000596 18 6 0.000000417 -0.000001024 -0.000001669 19 6 0.000000007 -0.000000613 0.000000141 20 6 -0.000000538 0.000002241 0.000000716 21 6 0.000000124 -0.000001884 0.000003927 22 6 0.000000649 -0.000002850 -0.000002011 23 6 -0.000000132 0.000000991 0.000000628 24 6 0.000000165 -0.000000321 -0.000001547 25 6 -0.000000132 0.000000148 0.000005241 26 6 0.000000277 -0.000001098 -0.000002028 27 6 -0.000000174 0.000001311 -0.000001013 28 6 0.000000123 -0.000000428 -0.000001722 29 6 -0.000000574 0.000002120 -0.000001035 30 6 -0.000000329 0.000001205 -0.000001240 31 6 0.000000073 0.000002267 -0.000001361 32 1 0.000000366 -0.000001454 -0.000001856 33 1 0.000000227 -0.000001452 0.000001614 34 1 0.000000441 -0.000002573 0.000001049 35 1 -0.000000273 0.000001986 -0.000002403 36 1 -0.000000170 0.000001484 -0.000002729 37 1 0.000000091 0.000000645 -0.000004033 38 1 -0.000000472 0.000001541 0.000001889 39 1 -0.000000651 0.000002940 0.000000819 40 1 0.000000334 -0.000001602 0.000000066 41 1 -0.000000744 0.000003488 0.000000989 42 1 0.000000414 -0.000003171 0.000003438 43 1 0.000000894 -0.000003782 -0.000002039 44 1 -0.000000618 0.000001035 0.000006234 45 1 0.000000651 -0.000002402 -0.000002394 46 1 -0.000000313 0.000001968 -0.000000761 47 1 0.000000362 -0.000001000 -0.000002141 48 1 -0.000000637 0.000003386 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000055 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 16 17 18 62 DE= -2.59D-11 DEPred=-2.35D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00129 0.00267 0.00308 0.00463 0.00585 Eigenvalues --- 0.00849 0.00940 0.01304 0.01468 0.01494 Eigenvalues --- 0.01573 0.01843 0.01956 0.02088 0.02109 Eigenvalues --- 0.02149 0.02153 0.02186 0.02192 0.02195 Eigenvalues --- 0.02202 0.02212 0.02220 0.02231 0.02239 Eigenvalues --- 0.02273 0.02281 0.02288 0.02310 0.02484 Eigenvalues --- 0.02503 0.02584 0.02791 0.02874 0.04071 Eigenvalues --- 0.04888 0.05134 0.05287 0.05634 0.05696 Eigenvalues --- 0.05722 0.05826 0.06720 0.06975 0.07214 Eigenvalues --- 0.07787 0.08459 0.08717 0.09245 0.12340 Eigenvalues --- 0.14257 0.15066 0.15361 0.15960 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16031 0.16047 0.16099 0.16281 0.17235 Eigenvalues --- 0.17604 0.19877 0.20410 0.21029 0.22092 Eigenvalues --- 0.22474 0.22750 0.23132 0.23762 0.24077 Eigenvalues --- 0.24235 0.24452 0.24909 0.24999 0.25146 Eigenvalues --- 0.25416 0.25963 0.26196 0.26978 0.27884 Eigenvalues --- 0.28455 0.29201 0.29873 0.30824 0.31658 Eigenvalues --- 0.32579 0.33740 0.34085 0.34129 0.34561 Eigenvalues --- 0.34572 0.34648 0.34965 0.34988 0.35166 Eigenvalues --- 0.35471 0.35487 0.35534 0.35623 0.35673 Eigenvalues --- 0.35703 0.35783 0.35919 0.36285 0.36455 Eigenvalues --- 0.37082 0.40233 0.40802 0.42099 0.42646 Eigenvalues --- 0.42972 0.43444 0.44369 0.46067 0.46098 Eigenvalues --- 0.46546 0.46801 0.47292 0.47550 0.47667 Eigenvalues --- 0.48079 0.49390 0.49695 0.50416 0.52289 Eigenvalues --- 0.52902 0.53319 0.55157 0.56545 0.60562 Eigenvalues --- 0.63553 0.66016 1.30203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.03168645D-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= 1.28966797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 0.000016 0.000004 NO Predicted change in Energy=-1.290678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550711 2.613051 2 9 0 -3.555453 -0.924272 1.740460 3 9 0 -6.938804 -0.986706 -1.491117 4 8 0 -0.783504 0.306800 -1.221878 5 7 0 -2.203773 2.004652 0.784470 6 7 0 1.569203 -1.036959 0.238669 7 7 0 -1.994658 2.742600 -0.325328 8 7 0 -3.829721 3.466287 0.764779 9 7 0 8.696813 0.780429 -1.731134 10 6 0 -1.506662 -0.179503 -0.116719 11 6 0 -0.867568 -1.537873 0.290951 12 6 0 -1.387728 0.834063 1.046895 13 6 0 -2.976276 -0.397515 -0.489787 14 6 0 -0.783458 -2.491139 -0.903800 15 6 0 0.498719 -1.349547 0.899594 16 6 0 -3.934627 -0.764325 0.453205 17 6 0 -3.420331 -0.237598 -1.803040 18 6 0 2.669096 -0.932666 1.066652 19 6 0 -5.270063 -0.968418 0.153002 20 6 0 -4.752104 -0.433374 -2.158053 21 6 0 -3.306602 2.438584 1.412910 22 6 0 2.416191 -1.173748 2.389664 23 6 0 -5.651867 -0.795514 -1.168820 24 6 0 3.973881 -0.574163 0.479470 25 6 0 -2.993490 3.608014 -0.292614 26 6 0 5.158066 -0.666424 1.223120 27 6 0 4.034246 -0.131961 -0.848390 28 6 0 6.375318 -0.316884 0.660572 29 6 0 5.247055 0.218587 -1.422312 30 6 0 6.420953 0.127800 -0.666381 31 6 0 7.681612 0.489291 -1.256086 32 1 0 -1.519501 -1.969442 1.057610 33 1 0 -0.343395 1.144271 1.131717 34 1 0 -1.718773 0.407365 1.993560 35 1 0 -0.125092 -2.073256 -1.666092 36 1 0 -1.773502 -2.650978 -1.336797 37 1 0 -0.383543 -3.455394 -0.583203 38 1 0 -1.026487 1.241679 -1.341735 39 1 0 -2.695116 0.039246 -2.559143 40 1 0 -5.980298 -1.248877 0.920533 41 1 0 -5.093710 -0.310247 -3.178579 42 1 0 -3.674660 1.985528 2.322984 43 1 0 3.095483 -1.143403 3.228636 44 1 0 -3.115051 4.364791 -1.054192 45 1 0 5.135340 -1.025014 2.246374 46 1 0 3.117377 -0.064761 -1.421888 47 1 0 7.289534 -0.391478 1.238427 48 1 0 5.290716 0.562977 -2.449437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531300 4.239656 6.295503 0.000000 5 N 4.975470 3.364454 6.045414 2.987524 0.000000 6 N 2.561247 5.341364 8.682215 3.078005 4.876950 7 N 5.885804 4.488821 6.301696 2.864231 1.349055 8 N 7.044987 4.506017 5.880868 4.817531 2.186429 9 N 9.345260 12.848190 15.736991 9.505792 11.253878 10 C 3.802591 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351334 2.387160 3.818179 12 C 3.569781 2.876075 6.369548 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953247 4.138978 6.363689 2.815960 5.007962 15 C 1.744572 4.162238 7.820735 2.981313 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260918 9.942678 4.323666 5.696693 19 C 6.536528 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144161 4.593082 21 C 5.820161 3.387922 5.775714 4.225238 1.341441 22 C 1.715290 6.012007 10.129727 5.047109 5.832919 23 C 7.480432 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642221 11.096850 5.128683 6.701247 25 C 7.009109 4.999081 6.173602 4.079901 2.086752 26 C 4.698521 8.732671 12.401771 6.498264 7.843707 27 C 4.972871 8.058128 11.025040 4.852084 6.792955 28 C 6.073786 10.007762 13.503491 7.428414 8.888515 29 C 6.290299 9.423025 12.245514 6.034534 7.973378 30 C 6.755977 10.316414 13.431508 7.228058 8.945023 31 C 8.189678 11.715335 14.696610 8.467152 10.206910 32 H 2.789424 2.388255 6.068824 3.304396 4.041813 33 H 3.266487 3.868690 7.410786 2.536625 2.078904 34 H 3.217345 2.282699 6.429240 3.350206 2.061176 35 H 4.400413 4.969118 6.902020 2.509083 5.191869 36 H 4.818655 3.953020 5.428992 3.121178 5.134179 37 H 3.891857 4.676216 7.063297 3.836922 5.915730 38 H 5.159603 4.537283 6.320087 0.973348 2.547327 39 H 6.418900 4.489447 4.494679 2.348217 3.909474 40 H 6.953981 2.580217 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677669 2.969930 5.834053 4.872674 2.128590 43 H 2.451438 6.818917 11.089974 6.079202 6.630710 44 H 7.964980 5.998185 6.591700 4.683110 3.127517 45 H 4.424201 8.706089 12.639432 6.988220 8.073328 46 H 4.904724 7.434101 10.098591 3.923638 6.120876 47 H 6.774717 10.869666 14.500010 8.468449 9.801551 48 H 7.116437 9.900598 12.364507 6.202312 8.288784 6 7 8 9 10 6 N 0.000000 7 N 5.225348 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614844 10.960563 13.052106 0.000000 10 C 3.212861 2.969906 4.411964 10.374907 0.000000 11 C 2.488273 4.469070 5.834423 10.046927 1.555572 12 C 3.591294 2.427730 3.601600 10.460319 1.547727 13 C 4.647678 3.294077 4.151057 11.797860 1.531821 14 C 2.992471 5.403116 6.895999 10.062960 2.546799 15 C 1.296329 4.946012 6.476560 8.869401 2.534452 16 C 5.514752 4.082661 4.243367 12.911656 2.561610 17 C 5.450045 3.619082 4.525490 12.160046 2.551310 18 C 1.380651 6.098835 7.853441 6.862628 4.405062 19 C 6.840146 4.972800 4.702708 14.201481 3.854650 20 C 6.787305 4.587941 4.959950 13.510327 3.842446 21 C 6.101779 2.198885 1.322839 12.518644 3.526177 22 C 2.315790 6.493424 7.948685 7.761830 4.760174 23 C 7.360922 5.157995 5.022148 14.445913 4.320777 24 C 2.460618 6.875469 8.792204 5.387743 5.526983 25 C 6.532702 1.321998 1.355526 12.113124 4.072699 26 C 3.739837 8.073450 9.903015 4.831535 6.815487 27 C 2.842034 6.699581 8.797255 4.832310 5.589210 28 C 4.878039 8.965988 10.884212 3.509087 7.921406 29 C 4.226328 7.747026 9.885282 3.508827 6.890264 30 C 5.071021 8.819070 10.875203 2.595990 7.952587 31 C 6.474973 9.978672 12.060564 1.158044 9.282770 32 H 3.328705 4.933724 5.913545 10.941296 2.140817 33 H 3.035347 2.721086 4.204863 9.489660 2.159667 34 H 3.997061 3.302526 3.914461 11.067834 2.200609 35 H 2.751846 5.337171 7.093656 9.272203 2.809910 36 H 4.032471 5.492055 6.787164 11.025314 2.769113 37 H 3.215201 6.409159 7.848750 10.085276 3.494348 38 H 3.798351 2.055043 4.152639 9.742019 1.936747 39 H 5.212522 3.576129 4.907179 11.446003 2.725016 40 H 7.583192 5.776624 5.184787 15.052143 4.715175 41 H 7.523304 5.202407 5.604459 13.909104 4.717944 42 H 6.401397 3.226317 2.155155 13.074458 3.916595 43 H 3.358685 7.324016 8.676306 7.724982 5.770636 44 H 7.265853 2.101910 2.150981 12.362283 4.910843 45 H 4.092476 8.464363 10.136036 5.635981 7.100372 46 H 2.469709 5.934359 8.093948 5.651556 4.806076 47 H 5.842804 9.922902 11.778987 3.488853 8.902495 48 H 4.861622 7.895522 10.096671 3.487799 7.224763 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840991 4.494029 17 C 3.548536 3.660882 1.395490 3.583319 4.888723 18 C 3.670965 4.424878 5.880401 4.269853 2.216357 19 C 4.441314 4.372700 2.449605 4.854394 5.829366 20 C 4.723045 4.816338 2.436794 4.643027 6.144894 21 C 4.797904 2.527950 3.431155 6.002963 5.393876 22 C 3.914110 4.506011 6.162181 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572425 7.019640 5.312297 3.585314 25 C 5.598236 3.473839 4.010416 6.515939 6.180154 26 C 6.159272 6.717882 8.317084 6.569252 4.720259 27 C 5.225176 5.824355 7.024709 5.364612 4.127701 28 C 7.354376 7.857405 9.422428 7.643476 5.971428 29 C 6.588553 7.106063 8.298937 6.631633 5.513347 30 C 7.537472 8.025560 9.413557 7.669337 6.301404 31 C 8.921390 9.363520 10.722137 8.981340 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189653 2.642379 34 H 2.721650 1.089879 2.897612 4.203669 3.033277 35 H 2.160537 4.172176 3.510136 1.090486 2.737816 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722437 38 H 3.227511 2.449938 2.685973 3.766269 3.750235 39 H 3.735006 3.917207 2.133553 3.577352 4.908380 40 H 5.159447 5.044433 3.426071 5.646109 6.479832 41 H 5.604014 5.735711 3.423558 5.339399 6.999064 42 H 4.941991 2.860827 3.752107 6.229905 5.528639 43 H 4.948876 5.363725 7.158860 5.825770 3.494297 44 H 6.457711 4.456933 4.797642 7.243115 7.037775 45 H 6.334162 6.888057 8.583627 6.863329 4.839152 46 H 4.580792 5.215241 6.173503 4.623011 3.727912 47 H 8.291577 8.765473 10.410265 8.612253 6.866431 48 H 7.060295 7.543171 8.550201 6.972245 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767523 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402069 4.185357 6.869802 4.129190 4.805143 22 C 6.652096 7.247077 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617109 1.386681 1.385389 24 C 7.910837 7.745805 1.475049 9.258106 9.116971 25 C 4.534240 4.153591 7.384461 5.130798 4.785960 26 C 9.125755 9.106614 2.508055 10.487241 10.473687 27 C 8.099195 7.516198 2.484381 9.395351 8.888533 28 C 10.321733 10.101010 3.778911 11.674632 11.479449 29 C 9.422683 8.687729 3.763800 10.700484 10.047365 30 C 10.454060 9.913444 4.266663 11.770851 11.286151 31 C 11.808058 11.139150 5.704593 13.109398 12.500486 32 H 2.765944 3.846525 4.315012 3.985860 4.811415 33 H 4.123114 4.471006 3.659645 5.449165 5.722611 34 H 2.942033 4.210159 4.680623 4.229905 5.209974 35 H 4.551623 3.774519 4.071403 5.567809 4.933607 36 H 3.381424 2.958687 5.335339 4.156495 3.803196 37 H 4.574515 4.589585 4.290080 5.532190 5.540495 38 H 3.962719 2.851588 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153592 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335467 4.693723 7.094890 3.997490 5.204965 43 H 7.567639 8.282153 2.213683 8.914735 9.544903 44 H 5.408491 4.672896 8.125108 5.877458 5.188530 45 H 9.249200 9.498278 2.735440 10.614039 10.840229 46 H 7.330492 6.551089 2.673395 8.581726 7.912429 47 H 11.257769 11.134424 4.655195 12.619607 12.511550 48 H 9.761865 8.771607 4.633866 10.983984 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756573 8.826065 0.000000 24 C 7.934317 2.536680 9.768361 0.000000 25 C 2.091511 7.702241 5.217832 8.162780 0.000000 26 C 9.018187 3.022595 11.072159 1.401365 9.328244 27 C 8.099952 3.766752 9.714102 1.400856 7.980312 28 C 10.094464 4.404392 12.174931 2.421961 10.202351 29 C 9.280728 4.948086 10.948934 2.422024 8.981704 30 C 10.212173 5.203034 12.118496 2.791753 10.044069 31 C 11.474499 6.616786 13.395522 4.229699 11.162997 32 H 4.769765 4.230504 4.838548 5.697218 5.924843 33 H 3.245753 3.817192 6.102059 4.692261 3.888670 34 H 2.642764 4.444631 5.188140 5.971781 4.134688 35 H 6.321310 4.869948 5.694309 4.863362 6.510836 36 H 5.984557 5.798469 4.302636 6.375296 6.461708 37 H 6.875152 4.677858 5.930695 5.330845 7.535781 38 H 3.770885 5.622247 5.057094 5.622966 3.251046 39 H 4.680592 7.217168 3.372270 7.354248 4.238195 40 H 4.581315 8.524377 2.163054 9.986764 5.829420 41 H 5.641950 9.388801 2.141532 9.781215 5.300235 42 H 1.081185 6.861773 4.882237 8.273496 3.152428 43 H 7.557392 1.079922 9.796672 2.941688 8.488272 44 H 3.135850 8.551620 5.751289 8.774870 1.080504 45 H 9.162835 2.726981 11.317246 2.161991 9.694807 46 H 7.454550 4.031060 8.803277 2.146684 7.218534 47 H 10.968947 5.068212 13.169584 3.406310 11.139147 48 H 9.609865 5.890332 11.100703 3.406705 9.085825 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152502 8.075689 7.531518 8.391744 33 H 5.792499 4.971251 6.891884 6.215552 7.072677 34 H 7.002679 6.439315 8.235029 7.760578 8.567880 35 H 6.183727 4.662333 7.124152 5.845677 6.978164 36 H 7.651030 6.349325 8.708660 7.584849 8.678718 37 H 6.461469 5.534653 7.555093 6.775387 7.690732 38 H 6.961899 5.267001 7.824645 6.356928 7.560502 39 H 8.745053 6.945524 9.631520 8.025125 9.310913 40 H 11.157686 10.230722 12.393443 11.562691 12.577939 41 H 11.162469 9.422374 12.094533 10.502169 11.793662 42 H 9.287604 8.600500 10.443504 9.835970 10.691531 43 H 2.916136 4.304234 4.246811 5.302414 5.276917 44 H 9.947047 8.448407 10.720336 9.340842 10.442119 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398293 3.329253 0.000000 34 H 9.946564 2.562210 1.782545 0.000000 35 H 8.226748 3.061651 4.269412 4.699612 0.000000 36 H 9.963282 2.502438 4.747914 4.521917 1.777485 37 H 9.003335 2.488116 4.909122 4.831506 1.774753 38 H 8.740962 4.038715 2.567892 3.507069 3.450582 39 H 10.467902 4.300907 4.513771 4.670746 3.444594 40 H 13.942979 4.520698 6.127514 4.696288 6.453965 41 H 12.943882 5.785603 6.577216 6.217410 5.484796 42 H 12.000557 4.678425 3.636503 2.534681 6.707151 43 H 6.618987 5.166601 4.632105 5.206472 5.932545 44 H 11.472933 6.864983 4.778287 5.186483 7.124797 45 H 4.587357 6.825834 5.997065 7.006746 6.639152 46 H 4.600729 5.592526 4.467616 5.939405 3.821948 47 H 2.674336 8.951076 7.786624 9.075129 8.138875 48 H 2.673181 8.067935 6.701177 8.300444 6.074070 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095288 4.632517 2.390032 0.000000 40 H 4.975797 6.201097 5.988403 4.955788 0.000000 41 H 4.460377 6.230056 4.724910 2.501819 4.297649 42 H 6.205286 6.991494 4.582171 5.346278 4.212387 43 H 6.842731 5.655001 6.600571 8.272127 9.365269 44 H 7.148471 8.296882 3.768104 4.599083 6.604729 45 H 7.950784 6.661180 7.482014 9.248875 11.196668 46 H 5.533213 4.945323 4.345666 5.923617 9.468725 47 H 9.688949 8.460616 8.858930 10.691132 13.301301 48 H 7.840322 7.199121 6.449395 8.003739 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127926 0.000000 43 H 10.431176 7.513005 0.000000 44 H 5.503098 4.168857 9.340961 0.000000 45 H 11.600624 9.310495 2.267128 10.392915 0.000000 46 H 8.400486 8.022437 4.774025 7.655017 4.295394 47 H 13.147671 11.271200 4.702806 11.667630 2.461276 48 H 10.446553 10.255613 6.322285 9.330457 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6738492715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3439 3141. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2579 213. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 -0.000003379 -0.000001964 2 9 0.000000470 -0.000002408 -0.000000090 3 9 -0.000000236 0.000001285 0.000000627 4 8 -0.000000407 0.000001399 0.000000713 5 7 -0.000000112 -0.000001217 0.000003051 6 7 0.000000028 -0.000000370 -0.000001496 7 7 -0.000000178 0.000000240 0.000003639 8 7 0.000000166 -0.000001193 0.000005506 9 7 -0.000000455 0.000002780 -0.000001086 10 6 0.000000181 -0.000000011 0.000000178 11 6 0.000000141 -0.000000459 -0.000001535 12 6 0.000000314 -0.000001446 0.000001428 13 6 -0.000000064 0.000000410 0.000000437 14 6 -0.000000031 0.000001003 -0.000002776 15 6 0.000000396 -0.000000864 -0.000001780 16 6 0.000000159 -0.000000918 0.000000202 17 6 -0.000000585 0.000001944 0.000000493 18 6 0.000000302 -0.000001171 -0.000001773 19 6 0.000000031 -0.000000597 0.000000155 20 6 -0.000000452 0.000002262 0.000000805 21 6 -0.000000044 -0.000001771 0.000003946 22 6 0.000000679 -0.000002626 -0.000001795 23 6 -0.000000263 0.000000990 0.000000482 24 6 0.000000209 -0.000000348 -0.000001535 25 6 -0.000000495 -0.000000046 0.000005376 26 6 0.000000387 -0.000001125 -0.000001940 27 6 -0.000000220 0.000001328 -0.000001133 28 6 0.000000193 -0.000000305 -0.000001937 29 6 -0.000000206 0.000002104 -0.000000841 30 6 -0.000000168 0.000001303 -0.000001371 31 6 -0.000000490 0.000002027 -0.000001149 32 1 0.000000421 -0.000001429 -0.000001961 33 1 0.000000166 -0.000001385 0.000001615 34 1 0.000000402 -0.000002625 0.000001051 35 1 -0.000000263 0.000002015 -0.000002374 36 1 -0.000000126 0.000001476 -0.000002689 37 1 0.000000117 0.000000680 -0.000004023 38 1 -0.000000423 0.000001562 0.000001887 39 1 -0.000000592 0.000002881 0.000000839 40 1 0.000000341 -0.000001592 0.000000071 41 1 -0.000000760 0.000003469 0.000001014 42 1 0.000000448 -0.000003136 0.000003405 43 1 0.000000910 -0.000003699 -0.000002049 44 1 -0.000000565 0.000001003 0.000006211 45 1 0.000000615 -0.000002357 -0.000002431 46 1 -0.000000374 0.000001933 -0.000000734 47 1 0.000000331 -0.000000970 -0.000002175 48 1 -0.000000656 0.000003354 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000069 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 16 17 18 63 DE= 1.09D-11 DEPred=-1.29D-11 R=-8.46D-01 Trust test=-8.46D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00113 0.00263 0.00409 0.00468 0.00580 Eigenvalues --- 0.00850 0.00940 0.01304 0.01463 0.01491 Eigenvalues --- 0.01570 0.01843 0.01953 0.02088 0.02109 Eigenvalues --- 0.02149 0.02153 0.02186 0.02191 0.02194 Eigenvalues --- 0.02202 0.02212 0.02220 0.02228 0.02239 Eigenvalues --- 0.02272 0.02282 0.02288 0.02310 0.02470 Eigenvalues --- 0.02502 0.02613 0.02792 0.02881 0.04071 Eigenvalues --- 0.04880 0.05118 0.05284 0.05637 0.05692 Eigenvalues --- 0.05723 0.05822 0.06728 0.06985 0.07096 Eigenvalues --- 0.07777 0.08462 0.08707 0.09241 0.12273 Eigenvalues --- 0.14114 0.14985 0.15334 0.15957 0.15986 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16033 0.16047 0.16100 0.16290 0.17238 Eigenvalues --- 0.17597 0.19835 0.20413 0.20805 0.22094 Eigenvalues --- 0.22462 0.22758 0.23096 0.23756 0.24086 Eigenvalues --- 0.24228 0.24479 0.24913 0.24997 0.25149 Eigenvalues --- 0.25447 0.25962 0.26237 0.26998 0.27934 Eigenvalues --- 0.28422 0.29184 0.29851 0.30854 0.31628 Eigenvalues --- 0.32594 0.33689 0.34096 0.34159 0.34562 Eigenvalues --- 0.34572 0.34660 0.34963 0.34981 0.35146 Eigenvalues --- 0.35473 0.35488 0.35532 0.35623 0.35669 Eigenvalues --- 0.35702 0.35778 0.35918 0.36287 0.36474 Eigenvalues --- 0.37097 0.40206 0.40815 0.42128 0.42581 Eigenvalues --- 0.42898 0.43401 0.44379 0.46049 0.46091 Eigenvalues --- 0.46511 0.46780 0.47297 0.47530 0.47669 Eigenvalues --- 0.48088 0.49428 0.49743 0.50377 0.52345 Eigenvalues --- 0.52906 0.53303 0.55145 0.56538 0.60510 Eigenvalues --- 0.63565 0.66054 1.30215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.47426222D-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= 1.13024462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 -0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00001 0.00001 -3.13833 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D5 -2.90006 0.00000 0.00000 -0.00001 -0.00001 -2.90007 D6 -0.82120 -0.00000 0.00000 -0.00001 -0.00001 -0.82120 D7 1.30089 -0.00000 0.00000 -0.00001 -0.00001 1.30089 D8 3.02894 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01403 0.00000 0.00000 -0.00000 -0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00001 0.00001 -1.01989 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0.00000 -0.00000 -0.00000 3.13961 D30 -0.92873 0.00000 0.00000 0.00001 0.00001 -0.92873 D31 1.22458 0.00000 0.00000 0.00001 0.00001 1.22459 D32 -3.00909 -0.00000 0.00000 0.00001 0.00001 -3.00909 D33 -2.99482 0.00000 0.00000 0.00001 0.00001 -2.99481 D34 -0.84150 0.00000 0.00000 0.00001 0.00001 -0.84149 D35 1.20801 0.00000 0.00000 0.00001 0.00001 1.20802 D36 1.16521 0.00000 0.00000 0.00001 0.00001 1.16521 D37 -2.96466 0.00000 0.00000 0.00001 0.00001 -2.96466 D38 -0.91515 -0.00000 0.00000 0.00001 0.00001 -0.91514 D39 1.29056 -0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 0.00000 0.00000 0.00000 0.00000 -0.78986 D41 -2.90113 0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 -0.00000 0.00000 0.00000 0.00000 -2.94487 D43 1.25788 -0.00000 0.00000 0.00000 0.00000 1.25789 D44 -0.85338 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25941 0.00000 0.00000 0.00000 0.00000 1.25941 D48 -3.04263 0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00001 0.00001 0.10023 D50 1.18224 -0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95810 -0.00000 0.00000 0.00001 0.00001 -1.95809 D52 -0.93657 0.00000 0.00000 0.00000 0.00000 -0.93656 D53 2.20628 0.00000 0.00000 0.00001 0.00001 2.20629 D54 1.10613 -0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 -0.00000 0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 0.00000 0.00000 0.00000 3.11906 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D61 1.05321 0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03912 -0.00000 0.00000 0.00000 0.00000 -1.03912 D63 1.86192 -0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28297 -0.00000 0.00000 -0.00000 -0.00000 -1.28297 D65 -2.25665 -0.00000 0.00000 -0.00000 -0.00000 -2.25665 D66 0.88164 0.00000 0.00000 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-0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 -0.00000 -0.00000 -3.12663 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95707 -0.00000 0.00000 -0.00004 -0.00004 -2.95711 D90 0.18460 -0.00000 0.00000 -0.00004 -0.00004 0.18456 D91 0.19269 -0.00000 0.00000 -0.00004 -0.00004 0.19265 D92 -2.94883 -0.00000 0.00000 -0.00004 -0.00004 -2.94887 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 0.00000 0.00000 -0.00000 -0.00000 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 -0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.228294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757806 -1.550726 2.613041 2 9 0 -3.555453 -0.924267 1.740458 3 9 0 -6.938809 -0.986701 -1.491113 4 8 0 -0.783508 0.306799 -1.221887 5 7 0 -2.203768 2.004647 0.784474 6 7 0 1.569201 -1.036966 0.238662 7 7 0 -1.994667 2.742592 -0.325329 8 7 0 -3.829696 3.466305 0.764820 9 7 0 8.696812 0.780438 -1.731123 10 6 0 -1.506663 -0.179506 -0.116727 11 6 0 -0.867570 -1.537879 0.290936 12 6 0 -1.387722 0.834056 1.046889 13 6 0 -2.976279 -0.397515 -0.489790 14 6 0 -0.783457 -2.491138 -0.903819 15 6 0 0.498716 -1.349557 0.899584 16 6 0 -3.934628 -0.764321 0.453204 17 6 0 -3.420335 -0.237601 -1.803043 18 6 0 2.669092 -0.932671 1.066648 19 6 0 -5.270066 -0.968411 0.153003 20 6 0 -4.752109 -0.433375 -2.158054 21 6 0 -3.306576 2.438595 1.412939 22 6 0 2.416183 -1.173755 2.389660 23 6 0 -5.651872 -0.795510 -1.168819 24 6 0 3.973878 -0.574165 0.479470 25 6 0 -2.993488 3.608019 -0.292593 26 6 0 5.158056 -0.666379 1.223138 27 6 0 4.034251 -0.132008 -0.848405 28 6 0 6.375309 -0.316836 0.660591 29 6 0 5.247061 0.218543 -1.422324 30 6 0 6.420951 0.127803 -0.666376 31 6 0 7.681611 0.489297 -1.256078 32 1 0 -1.519504 -1.969451 1.057592 33 1 0 -0.343388 1.144263 1.131707 34 1 0 -1.718762 0.407355 1.993555 35 1 0 -0.125089 -2.073251 -1.666107 36 1 0 -1.773500 -2.650974 -1.336819 37 1 0 -0.383543 -3.455395 -0.583227 38 1 0 -1.026494 1.241678 -1.341743 39 1 0 -2.695121 0.039239 -2.559149 40 1 0 -5.980300 -1.248867 0.920536 41 1 0 -5.093716 -0.310250 -3.178580 42 1 0 -3.674618 1.985545 2.323022 43 1 0 3.095473 -1.143411 3.228633 44 1 0 -3.115056 4.364796 -1.054170 45 1 0 5.135324 -1.024931 2.246405 46 1 0 3.117387 -0.064843 -1.421915 47 1 0 7.289519 -0.391393 1.238460 48 1 0 5.290728 0.562898 -2.449460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445003 0.000000 3 F 8.740714 4.679107 0.000000 4 O 4.531304 4.239656 6.295502 0.000000 5 N 4.975465 3.364446 6.045417 2.987525 0.000000 6 N 2.561247 5.341364 8.682217 3.078011 4.876947 7 N 5.885805 4.488807 6.301683 2.864229 1.349055 8 N 7.044976 4.506019 5.880908 4.817545 2.186429 9 N 9.345261 12.848187 15.736996 9.505795 11.253868 10 C 3.802590 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114859 6.351334 2.387160 3.818179 12 C 3.569777 2.876073 6.369550 2.406329 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826819 14 C 3.953248 4.138991 6.363694 2.815957 5.007963 15 C 1.744572 4.162238 7.820733 2.981317 4.308985 16 C 5.225157 1.351436 3.585376 3.725961 3.282195 17 C 6.219562 3.611948 3.610832 2.754445 3.633587 18 C 2.535022 6.260915 9.942677 4.323671 5.696685 19 C 6.536521 2.337062 2.342681 4.862683 4.317408 20 C 7.373668 4.107476 2.352155 4.144160 4.593089 21 C 5.820148 3.387927 5.775750 4.225249 1.341441 22 C 1.715290 6.012000 10.129722 5.047111 5.832907 23 C 7.480426 3.588236 1.340386 4.991880 4.852387 24 C 3.981070 7.642217 11.096852 5.128688 6.701239 25 C 7.009105 4.999072 6.173609 4.079908 2.086752 26 C 4.698521 8.732661 12.401770 6.498262 7.843676 27 C 4.972872 8.058132 11.025045 4.852097 6.792972 28 C 6.073786 10.007753 13.503492 7.428412 8.888486 29 C 6.290301 9.423028 12.245520 6.034545 7.973391 30 C 6.755978 10.316411 13.431512 7.228061 8.945014 31 C 8.189679 11.715331 14.696615 8.467155 10.206902 32 H 2.789425 2.388263 6.068819 3.304395 4.041815 33 H 3.266487 3.868689 7.410787 2.536623 2.078904 34 H 3.217334 2.282698 6.429245 3.350205 2.061176 35 H 4.400414 4.969129 6.902028 2.509080 5.191869 36 H 4.818657 3.953038 5.428999 3.121172 5.134182 37 H 3.891859 4.676230 7.063301 3.836920 5.915731 38 H 5.159608 4.537280 6.320083 0.973348 2.547330 39 H 6.418897 4.489447 4.494679 2.348216 3.909484 40 H 6.953974 2.580217 2.608357 5.832385 4.986588 41 H 8.325981 5.190396 2.590270 4.773604 5.423684 42 H 5.677649 2.969947 5.834108 4.872687 2.128590 43 H 2.451437 6.818908 11.089967 6.079205 6.630696 44 H 7.964979 5.998173 6.591700 4.683117 3.127516 45 H 4.424201 8.706074 12.639430 6.988214 8.073280 46 H 4.904726 7.434112 10.098599 3.923661 6.120918 47 H 6.774717 10.869654 14.500009 8.468444 9.801510 48 H 7.116439 9.900606 12.364516 6.202328 8.288814 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614844 10.960567 13.052089 0.000000 10 C 3.212862 2.969902 4.411977 10.374906 0.000000 11 C 2.488273 4.469067 5.834433 10.046926 1.555573 12 C 3.591289 2.427731 3.601601 10.460309 1.547726 13 C 4.647680 3.294067 4.151081 11.797861 1.531821 14 C 2.992470 5.403111 6.896017 10.062959 2.546799 15 C 1.296329 4.946014 6.476560 8.869401 2.534453 16 C 5.514753 4.082646 4.243384 12.911656 2.561610 17 C 5.450048 3.619076 4.525529 12.160051 2.551309 18 C 1.380651 6.098837 7.853429 6.862629 4.405061 19 C 6.840147 4.972784 4.702733 14.201482 3.854650 20 C 6.787307 4.587933 4.959994 13.510333 3.842446 21 C 6.101775 2.198885 1.322839 12.518623 3.526190 22 C 2.315790 6.493423 7.948664 7.761831 4.760171 23 C 7.360924 5.157983 5.022186 14.445918 4.320777 24 C 2.460619 6.875472 8.792189 5.387743 5.526982 25 C 6.532706 1.321998 1.355525 12.113121 4.072704 26 C 3.739840 8.073431 9.902970 4.831535 6.815479 27 C 2.842030 6.699611 8.797273 4.832310 5.589216 28 C 4.878041 8.965972 10.884170 3.509086 7.921399 29 C 4.226326 7.747054 9.885296 3.508827 6.890269 30 C 5.071022 8.819074 10.875187 2.595990 7.952586 31 C 6.474973 9.978677 12.060547 1.158044 9.282768 32 H 3.328705 4.933721 5.913556 10.941296 2.140816 33 H 3.035340 2.721091 4.204858 9.489647 2.159666 34 H 3.997051 3.302526 3.914461 11.067819 2.200609 35 H 2.751845 5.337167 7.093673 9.272201 2.809910 36 H 4.032470 5.492047 6.787189 11.025313 2.769113 37 H 3.215199 6.409155 7.848766 10.085276 3.494348 38 H 3.798359 2.055042 4.152651 9.742025 1.936747 39 H 5.212524 3.576129 4.907220 11.446010 2.725015 40 H 7.583193 5.776608 5.184805 15.052143 4.715175 41 H 7.523306 5.202402 5.604509 13.909113 4.717944 42 H 6.401388 3.226317 2.155155 13.074428 3.916612 43 H 3.358685 7.324015 8.676279 7.724985 5.770632 44 H 7.265860 2.101910 2.150981 12.362286 4.910846 45 H 4.092482 8.464327 10.135970 5.635981 7.100361 46 H 2.469701 5.934416 8.093997 5.651556 4.806090 47 H 5.842807 9.922873 11.778926 3.488852 8.902485 48 H 4.861618 7.895567 10.096708 3.487799 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530757 3.902219 3.059926 0.000000 15 C 1.507533 2.889379 3.861649 2.489867 0.000000 16 C 3.167265 3.064963 1.393635 3.841001 4.494029 17 C 3.548533 3.660885 1.395490 3.583317 4.888722 18 C 3.670965 4.424869 5.880400 4.269854 2.216357 19 C 4.441316 4.372701 2.449605 4.854403 5.829365 20 C 4.723042 4.816341 2.436794 4.643027 6.144893 21 C 4.797914 2.527951 3.431180 6.002979 5.393873 22 C 3.914111 4.506000 6.162177 4.777049 2.434731 23 C 5.056831 5.074231 2.788956 5.162058 6.512679 24 C 4.940031 5.572415 7.019640 5.312298 3.585314 25 C 5.598240 3.473840 4.010422 6.515945 6.180156 26 C 6.159276 6.717856 8.317080 6.569267 4.720262 27 C 5.225172 5.824364 7.024716 5.364595 4.127699 28 C 7.354379 7.857381 9.422424 7.643487 5.971430 29 C 6.588550 7.106069 8.298943 6.631619 5.513345 30 C 7.537472 8.025550 9.413558 7.669337 6.301404 31 C 8.921389 9.363510 10.722138 8.981339 7.721544 32 H 1.095004 2.806623 2.643401 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189650 2.642377 34 H 2.721649 1.089879 2.897614 4.203669 3.033269 35 H 2.160537 4.172173 3.510142 1.090486 2.737816 36 H 2.170088 4.239850 2.691136 1.092347 3.443567 37 H 2.162246 4.697344 4.010192 1.092017 2.722437 38 H 3.227512 2.449940 2.685970 3.766266 3.750241 39 H 3.735000 3.917210 2.133553 3.577343 4.908378 40 H 5.159450 5.044433 3.426071 5.646121 6.479832 41 H 5.604010 5.735715 3.423558 5.339396 6.999063 42 H 4.942004 2.860827 3.752141 6.229928 5.528634 43 H 4.948876 5.363713 7.158855 5.825773 3.494297 44 H 6.457714 4.456933 4.797644 7.243120 7.037778 45 H 6.334170 6.888019 8.583619 6.863355 4.839158 46 H 4.580784 5.215269 6.173516 4.622977 3.727907 47 H 8.291582 8.765440 10.410259 8.612272 6.866434 48 H 7.060289 7.543188 8.550211 6.972221 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634288 6.767524 0.000000 19 C 1.383895 2.789571 7.991637 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402089 4.185392 6.869786 4.129216 4.805182 22 C 6.652090 7.247075 1.368373 8.007698 8.521402 23 C 2.362383 2.386055 8.617109 1.386681 1.385389 24 C 7.910836 7.745807 1.475049 9.258105 9.116974 25 C 4.534237 4.153606 7.384458 5.130797 4.785975 26 C 9.125749 9.106614 2.508055 10.487237 10.473687 27 C 8.099201 7.516206 2.484381 9.395356 8.888540 28 C 10.321728 10.101011 3.778912 11.674629 11.479451 29 C 9.422688 8.687737 3.763801 10.700489 10.047373 30 C 10.454060 9.913448 4.266664 11.770852 11.286156 31 C 11.808057 11.139154 5.704594 13.109399 12.500491 32 H 2.765945 3.846518 4.315013 3.985859 4.811408 33 H 4.123113 4.471007 3.659635 5.449165 5.722612 34 H 2.942035 4.210163 4.680609 4.229908 5.209979 35 H 4.551633 3.774521 4.071403 5.567820 4.933611 36 H 3.381437 2.958683 5.335340 4.156508 3.803194 37 H 4.574524 4.589581 4.290082 5.532199 5.540492 38 H 3.962714 2.851585 4.917875 5.012650 4.165618 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153592 3.872204 8.656403 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400547 1.083203 42 H 3.335504 4.693767 7.094866 3.997536 5.205017 43 H 7.567631 8.282150 2.213683 8.914727 9.544899 44 H 5.408485 4.672907 8.125109 5.877451 5.188539 45 H 9.249191 9.498275 2.735441 10.614032 10.840228 46 H 7.330503 6.551101 2.673395 8.581735 7.912439 47 H 11.257761 11.134423 4.655195 12.619601 12.511550 48 H 9.761873 8.771618 4.633866 10.983993 10.096339 21 22 23 24 25 21 C 0.000000 22 C 6.837618 0.000000 23 C 4.756608 8.826061 0.000000 24 C 7.934298 2.536681 9.768363 0.000000 25 C 2.091511 7.702232 5.217839 8.162777 0.000000 26 C 9.018141 3.022594 11.072157 1.401365 9.328214 27 C 8.099964 3.766755 9.714107 1.400856 7.980341 28 C 10.094420 4.404392 12.174931 2.421961 10.202324 29 C 9.280735 4.948089 10.948941 2.422024 8.981731 30 C 10.212154 5.203035 12.118499 2.791754 10.044067 31 C 11.474478 6.616787 13.395525 4.229700 11.162995 32 H 4.769776 4.230505 4.838544 5.697218 5.924846 33 H 3.245746 3.817183 6.102060 4.692249 3.888670 34 H 2.642763 4.444613 5.188144 5.971766 4.134688 35 H 6.321324 4.869949 5.694317 4.863362 6.510843 36 H 5.984581 5.798472 4.302643 6.375296 6.461716 37 H 6.875166 4.677863 5.930699 5.330847 7.535787 38 H 3.770896 5.622251 5.057090 5.622973 3.251053 39 H 4.680627 7.217166 3.372270 7.354251 4.238217 40 H 4.581336 8.524370 2.163054 9.986762 5.829414 41 H 5.641992 9.388798 2.141532 9.781219 5.300256 42 H 1.081185 6.861740 4.882290 8.273469 3.152428 43 H 7.557363 1.079922 9.796665 2.941689 8.488260 44 H 3.135850 8.551615 5.751290 8.774872 1.080504 45 H 9.162770 2.726977 11.317243 2.161991 9.694757 46 H 7.454589 4.031064 8.803286 2.146684 7.218593 47 H 10.968888 5.068210 13.169582 3.406310 11.139105 48 H 9.609891 5.890336 11.100712 3.406705 9.085872 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152498 8.075693 7.531514 8.391744 33 H 5.792467 4.971261 6.891854 6.215557 7.072665 34 H 7.002648 6.439318 8.235001 7.760578 8.567865 35 H 6.183741 4.662315 7.124163 5.845661 6.978162 36 H 7.651044 6.349309 8.708671 7.584835 8.678718 37 H 6.461492 5.534630 7.555112 6.775368 7.690732 38 H 6.961893 5.267024 7.824641 6.356949 7.560508 39 H 8.745054 6.945532 9.631522 8.025134 9.310918 40 H 11.157680 10.230726 12.393439 11.562695 12.577939 41 H 11.162472 9.422382 12.094537 10.502178 11.793669 42 H 9.287549 8.600503 10.443451 9.835968 10.691502 43 H 2.916131 4.304240 4.246810 5.302419 5.276920 44 H 9.947021 8.448442 10.720314 9.340875 10.442123 45 H 1.084505 3.404044 2.133955 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398280 3.329258 0.000000 34 H 9.946549 2.562214 1.782545 0.000000 35 H 8.226746 3.061651 4.269404 4.699609 0.000000 36 H 9.963280 2.502438 4.747912 4.521921 1.777485 37 H 9.003334 2.488116 4.909120 4.831506 1.774753 38 H 8.740967 4.038715 2.567894 3.507070 3.450579 39 H 10.467908 4.300899 4.513772 4.670749 3.444590 40 H 13.942979 4.520699 6.127515 4.696290 6.453977 41 H 12.943890 5.785594 6.577218 6.217415 5.484798 42 H 12.000527 4.678442 3.636493 2.534680 6.707170 43 H 6.618990 5.166602 4.632096 5.206453 5.932546 44 H 11.472937 6.864984 4.778288 5.186482 7.124803 45 H 4.587357 6.825844 5.997020 7.006703 6.639177 46 H 4.600729 5.592518 4.467650 5.939424 3.821909 47 H 2.674336 8.951082 7.786585 9.075092 8.138893 48 H 2.673181 8.067929 6.701195 8.300454 6.074043 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963683 4.801169 0.000000 39 H 3.095274 4.632507 2.390031 0.000000 40 H 4.975813 6.201109 5.988398 4.955787 0.000000 41 H 4.460371 6.230050 4.724907 2.501819 4.297649 42 H 6.205320 6.991515 4.582183 5.346318 4.212429 43 H 6.842734 5.655006 6.600575 8.272125 9.365259 44 H 7.148475 8.296886 3.768110 4.599102 6.604718 45 H 7.950810 6.661221 7.482000 9.248874 11.196659 46 H 5.533182 4.945276 4.345708 5.923629 9.468733 47 H 9.688968 8.460646 8.858919 10.691132 13.301294 48 H 7.840298 7.199087 6.449425 8.003751 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127980 0.000000 43 H 10.431172 7.512964 0.000000 44 H 5.503114 4.168857 9.340954 0.000000 45 H 11.600625 9.310420 2.267114 10.392869 0.000000 46 H 8.400495 8.022468 4.774033 7.655083 4.295394 47 H 13.147675 11.271132 4.702802 11.667591 2.461275 48 H 10.446564 10.255630 6.322292 9.330513 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733571555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 -0.000001 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2541 2081. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000002962 -0.000002001 2 9 0.000000511 -0.000002423 -0.000000235 3 9 -0.000000438 0.000001266 0.000000564 4 8 -0.000000256 0.000001417 0.000000596 5 7 -0.000000045 -0.000001241 0.000003092 6 7 0.000000119 -0.000000130 -0.000001494 7 7 -0.000000366 0.000000192 0.000004115 8 7 -0.000000287 -0.000001360 0.000005066 9 7 -0.000000552 0.000002709 -0.000001067 10 6 -0.000000139 0.000000053 0.000000382 11 6 0.000000252 -0.000000423 -0.000001526 12 6 0.000000224 -0.000001355 0.000001443 13 6 -0.000000216 0.000000273 0.000000338 14 6 -0.000000057 0.000001035 -0.000002707 15 6 0.000000322 -0.000001221 -0.000001708 16 6 0.000000319 -0.000000819 0.000000132 17 6 -0.000000325 0.000001911 0.000000775 18 6 0.000000390 -0.000001024 -0.000001559 19 6 0.000000045 -0.000000603 0.000000137 20 6 -0.000000531 0.000002254 0.000000670 21 6 0.000000474 -0.000001965 0.000003898 22 6 0.000000709 -0.000002898 -0.000002026 23 6 -0.000000084 0.000000967 0.000000722 24 6 0.000000127 -0.000000303 -0.000001607 25 6 -0.000000183 0.000000250 0.000005308 26 6 0.000000340 -0.000001120 -0.000002049 27 6 -0.000000176 0.000001343 -0.000001009 28 6 0.000000161 -0.000000369 -0.000001852 29 6 -0.000000469 0.000002105 -0.000000954 30 6 -0.000000182 0.000001239 -0.000001257 31 6 -0.000000237 0.000002163 -0.000001242 32 1 0.000000392 -0.000001449 -0.000001884 33 1 0.000000198 -0.000001441 0.000001634 34 1 0.000000450 -0.000002582 0.000000985 35 1 -0.000000259 0.000001993 -0.000002417 36 1 -0.000000151 0.000001478 -0.000002718 37 1 0.000000108 0.000000641 -0.000004039 38 1 -0.000000421 0.000001563 0.000001866 39 1 -0.000000666 0.000002923 0.000000821 40 1 0.000000338 -0.000001604 0.000000074 41 1 -0.000000767 0.000003493 0.000000956 42 1 0.000000360 -0.000003183 0.000003462 43 1 0.000000883 -0.000003764 -0.000002083 44 1 -0.000000626 0.000001043 0.000006218 45 1 0.000000637 -0.000002423 -0.000002372 46 1 -0.000000317 0.000001970 -0.000000758 47 1 0.000000324 -0.000001005 -0.000002160 48 1 -0.000000651 0.000003388 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001708 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 0.000000060 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 16 17 18 64 DE= 2.27D-12 DEPred=-2.23D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00126 0.00264 0.00323 0.00462 0.00582 Eigenvalues --- 0.00849 0.00942 0.01308 0.01465 0.01493 Eigenvalues --- 0.01572 0.01843 0.01962 0.02088 0.02109 Eigenvalues --- 0.02149 0.02153 0.02186 0.02191 0.02195 Eigenvalues --- 0.02202 0.02212 0.02221 0.02232 0.02239 Eigenvalues --- 0.02273 0.02281 0.02289 0.02310 0.02482 Eigenvalues --- 0.02503 0.02642 0.02792 0.02916 0.04072 Eigenvalues --- 0.04886 0.05149 0.05296 0.05635 0.05694 Eigenvalues --- 0.05721 0.05827 0.06720 0.06984 0.07219 Eigenvalues --- 0.07790 0.08450 0.08736 0.09246 0.12366 Eigenvalues --- 0.14213 0.15050 0.15340 0.15957 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16034 0.16051 0.16101 0.16289 0.17241 Eigenvalues --- 0.17587 0.19919 0.20405 0.21015 0.22087 Eigenvalues --- 0.22470 0.22751 0.23113 0.23756 0.24083 Eigenvalues --- 0.24232 0.24460 0.24909 0.24999 0.25172 Eigenvalues --- 0.25427 0.25967 0.26253 0.26974 0.27903 Eigenvalues --- 0.28487 0.29229 0.29945 0.30843 0.31689 Eigenvalues --- 0.32580 0.33752 0.34083 0.34142 0.34561 Eigenvalues --- 0.34573 0.34652 0.34966 0.34991 0.35164 Eigenvalues --- 0.35472 0.35487 0.35535 0.35622 0.35667 Eigenvalues --- 0.35701 0.35783 0.35921 0.36295 0.36464 Eigenvalues --- 0.37046 0.40235 0.40728 0.42121 0.42617 Eigenvalues --- 0.42951 0.43458 0.44347 0.46073 0.46144 Eigenvalues --- 0.46545 0.46818 0.47311 0.47571 0.47668 Eigenvalues --- 0.48085 0.49455 0.49745 0.50342 0.52353 Eigenvalues --- 0.52904 0.53340 0.55171 0.56545 0.60540 Eigenvalues --- 0.63608 0.66020 1.30258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.29417282D-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= 1.25843635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 -0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09284 A81 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14161 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00001 -0.00001 0.00622 D2 -3.13833 -0.00000 0.00000 -0.00001 -0.00001 -3.13834 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90007 -0.00000 0.00000 0.00001 0.00001 -2.90006 D6 -0.82120 0.00000 0.00000 0.00001 0.00001 -0.82120 D7 1.30089 0.00000 0.00000 0.00001 0.00001 1.30089 D8 3.02896 -0.00000 0.00000 -0.00001 -0.00001 3.02895 D9 0.01403 -0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01989 -0.00000 0.00000 -0.00001 -0.00001 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-0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.926863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550711 2.613052 2 9 0 -3.555452 -0.924269 1.740461 3 9 0 -6.938805 -0.986707 -1.491112 4 8 0 -0.783505 0.306795 -1.221881 5 7 0 -2.203771 2.004652 0.784464 6 7 0 1.569202 -1.036960 0.238669 7 7 0 -1.994656 2.742598 -0.325336 8 7 0 -3.829715 3.466293 0.764774 9 7 0 8.696811 0.780437 -1.731130 10 6 0 -1.506662 -0.179505 -0.116720 11 6 0 -0.867569 -1.537875 0.290952 12 6 0 -1.387727 0.834063 1.046891 13 6 0 -2.976277 -0.397517 -0.489786 14 6 0 -0.783459 -2.491143 -0.903797 15 6 0 0.498718 -1.349549 0.899595 16 6 0 -3.934627 -0.764324 0.453207 17 6 0 -3.420332 -0.237603 -1.803039 18 6 0 2.669096 -0.932667 1.066652 19 6 0 -5.270064 -0.968416 0.153005 20 6 0 -4.752106 -0.433379 -2.158052 21 6 0 -3.306596 2.438590 1.412906 22 6 0 2.416190 -1.173749 2.389665 23 6 0 -5.651869 -0.795516 -1.168817 24 6 0 3.973880 -0.574163 0.479471 25 6 0 -2.993486 3.608015 -0.292621 26 6 0 5.158067 -0.666440 1.223116 27 6 0 4.034243 -0.131943 -0.848384 28 6 0 6.375319 -0.316898 0.660568 29 6 0 5.247051 0.218607 -1.422305 30 6 0 6.420951 0.127804 -0.666378 31 6 0 7.681610 0.489298 -1.256083 32 1 0 -1.519502 -1.969442 1.057612 33 1 0 -0.343393 1.144271 1.131713 34 1 0 -1.718772 0.407368 1.993557 35 1 0 -0.125092 -2.073262 -1.666089 36 1 0 -1.773503 -2.650981 -1.336795 37 1 0 -0.383546 -3.455398 -0.583198 38 1 0 -1.026486 1.241674 -1.341740 39 1 0 -2.695118 0.039238 -2.559144 40 1 0 -5.980298 -1.248873 0.920538 41 1 0 -5.093712 -0.310254 -3.178578 42 1 0 -3.674653 1.985537 2.322982 43 1 0 3.095483 -1.143402 3.228636 44 1 0 -3.115047 4.364789 -1.054202 45 1 0 5.135343 -1.025045 2.246364 46 1 0 3.117372 -0.064731 -1.421878 47 1 0 7.289537 -0.391504 1.238419 48 1 0 5.290711 0.563011 -2.449425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531302 4.239656 6.295503 0.000000 5 N 4.975472 3.364455 6.045414 2.987523 0.000000 6 N 2.561247 5.341363 8.682215 3.078005 4.876948 7 N 5.885806 4.488821 6.301695 2.864230 1.349055 8 N 7.044989 4.506020 5.880874 4.817533 2.186430 9 N 9.345259 12.848188 15.736992 9.505791 11.253870 10 C 3.802592 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569782 2.876075 6.369548 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953246 4.138978 6.363690 2.815960 5.007962 15 C 1.744572 4.162237 7.820735 2.981313 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260917 9.942678 4.323667 5.696692 19 C 6.536527 2.337062 2.342682 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144161 4.593082 21 C 5.820162 3.387926 5.775719 4.225239 1.341441 22 C 1.715290 6.012006 10.129727 5.047110 5.832919 23 C 7.480432 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642219 11.096851 5.128683 6.701244 25 C 7.009110 4.999083 6.173605 4.079901 2.086752 26 C 4.698521 8.732671 12.401771 6.498267 7.843711 27 C 4.972870 8.058124 11.025040 4.852080 6.792941 28 C 6.073786 10.007762 13.503492 7.428416 8.888517 29 C 6.290299 9.423021 12.245514 6.034530 7.973364 30 C 6.755977 10.316412 13.431508 7.228057 8.945017 31 C 8.189677 11.715333 14.696611 8.467151 10.206904 32 H 2.789424 2.388255 6.068823 3.304396 4.041814 33 H 3.266488 3.868689 7.410786 2.536625 2.078904 34 H 3.217346 2.282698 6.429239 3.350206 2.061176 35 H 4.400412 4.969119 6.902022 2.509083 5.191869 36 H 4.818655 3.953022 5.428993 3.121176 5.134179 37 H 3.891856 4.676216 7.063297 3.836922 5.915730 38 H 5.159604 4.537284 6.320088 0.973348 2.547327 39 H 6.418900 4.489447 4.494680 2.348217 3.909474 40 H 6.953980 2.580217 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677670 2.969934 5.834059 4.872675 2.128590 43 H 2.451438 6.818916 11.089974 6.079204 6.630710 44 H 7.964982 5.998186 6.591702 4.683111 3.127517 45 H 4.424201 8.706090 12.639432 6.988224 8.073339 46 H 4.904724 7.434095 10.098591 3.923629 6.120853 47 H 6.774718 10.869667 14.500011 8.468453 9.801557 48 H 7.116436 9.900593 12.364508 6.202307 8.288765 6 7 8 9 10 6 N 0.000000 7 N 5.225346 0.000000 8 N 7.050133 2.253778 0.000000 9 N 7.614844 10.960557 13.052096 0.000000 10 C 3.212860 2.969906 4.411966 10.374906 0.000000 11 C 2.488273 4.469069 5.834425 10.046927 1.555572 12 C 3.591292 2.427730 3.601601 10.460314 1.547726 13 C 4.647678 3.294077 4.151061 11.797859 1.531821 14 C 2.992472 5.403115 6.896002 10.062963 2.546798 15 C 1.296329 4.946012 6.476561 8.869401 2.534452 16 C 5.514752 4.082660 4.243371 12.911655 2.561610 17 C 5.450046 3.619082 4.525495 12.160047 2.551310 18 C 1.380651 6.098834 7.853439 6.862628 4.405062 19 C 6.840145 4.972799 4.702713 14.201480 3.854650 20 C 6.787305 4.587941 4.959955 13.510328 3.842446 21 C 6.101777 2.198885 1.322839 12.518635 3.526179 22 C 2.315790 6.493425 7.948685 7.761829 4.760174 23 C 7.360922 5.157995 5.022154 14.445914 4.320777 24 C 2.460619 6.875466 8.792199 5.387743 5.526983 25 C 6.532701 1.321998 1.355525 12.113114 4.072700 26 C 3.739836 8.073456 9.903019 4.831535 6.815488 27 C 2.842036 6.699566 8.797239 4.832310 5.589206 28 C 4.878038 8.965992 10.884214 3.509086 7.921407 29 C 4.226330 7.747012 9.885265 3.508827 6.890260 30 C 5.071022 8.819065 10.875194 2.595990 7.952585 31 C 6.474973 9.978666 12.060554 1.158044 9.282768 32 H 3.328705 4.933724 5.913548 10.941296 2.140817 33 H 3.035344 2.721086 4.204862 9.489654 2.159667 34 H 3.997060 3.302526 3.914461 11.067829 2.200609 35 H 2.751847 5.337171 7.093659 9.272206 2.809911 36 H 4.032472 5.492053 6.787167 11.025317 2.769112 37 H 3.215203 6.409158 7.848752 10.085282 3.494348 38 H 3.798351 2.055042 4.152640 9.742016 1.936748 39 H 5.212522 3.576128 4.907183 11.446004 2.725016 40 H 7.583192 5.776624 5.184791 15.052142 4.715175 41 H 7.523304 5.202407 5.604464 13.909106 4.717944 42 H 6.401395 3.226317 2.155155 13.074449 3.916598 43 H 3.358685 7.324017 8.676305 7.724980 5.770636 44 H 7.265852 2.101910 2.150981 12.362273 4.910843 45 H 4.092474 8.464376 10.136049 5.635982 7.100376 46 H 2.469712 5.934334 8.093923 5.651556 4.806069 47 H 5.842803 9.922911 11.778994 3.488852 8.902497 48 H 4.861624 7.895500 10.096647 3.487799 7.224757 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840992 4.494029 17 C 3.548536 3.660882 1.395490 3.583319 4.888723 18 C 3.670965 4.424876 5.880401 4.269854 2.216357 19 C 4.441314 4.372700 2.449605 4.854395 5.829365 20 C 4.723045 4.816338 2.436794 4.643028 6.144894 21 C 4.797906 2.527950 3.431159 6.002966 5.393876 22 C 3.914110 4.506011 6.162181 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162054 6.512680 24 C 4.940031 5.572422 7.019640 5.312299 3.585314 25 C 5.598237 3.473840 4.010418 6.515940 6.180154 26 C 6.159271 6.717885 8.317085 6.569249 4.720258 27 C 5.225178 5.824345 7.024707 5.364619 4.127702 28 C 7.354375 7.857407 9.422429 7.643473 5.971427 29 C 6.588555 7.106053 8.298935 6.631640 5.513347 30 C 7.537473 8.025556 9.413556 7.669340 6.301404 31 C 8.921390 9.363515 10.722136 8.981343 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189653 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033277 35 H 2.160537 4.172176 3.510137 1.090486 2.737816 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722437 38 H 3.227511 2.449938 2.685974 3.766269 3.750236 39 H 3.735006 3.917207 2.133553 3.577351 4.908380 40 H 5.159447 5.044433 3.426071 5.646111 6.479832 41 H 5.604014 5.735711 3.423558 5.339399 6.999064 42 H 4.941993 2.860827 3.752112 6.229909 5.528639 43 H 4.948876 5.363725 7.158860 5.825770 3.494297 44 H 6.457711 4.456933 4.797643 7.243116 7.037775 45 H 6.334160 6.888066 8.583629 6.863321 4.839150 46 H 4.580796 5.215224 6.173499 4.623025 3.727913 47 H 8.291576 8.765478 10.410267 8.612249 6.866430 48 H 7.060297 7.543157 8.550198 6.972256 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767523 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402073 4.185361 6.869800 4.129194 4.805147 22 C 6.652096 7.247078 1.368373 8.007703 8.521405 23 C 2.362383 2.386055 8.617109 1.386681 1.385389 24 C 7.910836 7.745805 1.475049 9.258105 9.116972 25 C 4.534242 4.153593 7.384459 5.130800 4.785962 26 C 9.125756 9.106616 2.508054 10.487242 10.473688 27 C 8.099193 7.516197 2.484381 9.395349 8.888533 28 C 10.321733 10.101012 3.778911 11.674632 11.479450 29 C 9.422681 8.687728 3.763800 10.700483 10.047366 30 C 10.454059 9.913444 4.266663 11.770850 11.286152 31 C 11.808056 11.139150 5.704593 13.109398 12.500487 32 H 2.765943 3.846524 4.315012 3.985860 4.811415 33 H 4.123113 4.471006 3.659643 5.449165 5.722611 34 H 2.942032 4.210159 4.680622 4.229904 5.209974 35 H 4.551625 3.774521 4.071402 5.567811 4.933609 36 H 3.381425 2.958686 5.335339 4.156496 3.803196 37 H 4.574515 4.589584 4.290081 5.532190 5.540494 38 H 3.962719 2.851588 4.917869 5.012655 4.165622 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153592 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335473 4.693728 7.094887 3.997496 5.204971 43 H 7.567638 8.282154 2.213682 8.914735 9.544904 44 H 5.408493 4.672897 8.125107 5.877459 5.188532 45 H 9.249202 9.498279 2.735440 10.614040 10.840230 46 H 7.330488 6.551087 2.673395 8.581723 7.912429 47 H 11.257770 11.134426 4.655195 12.619608 12.511551 48 H 9.761862 8.771606 4.633866 10.983982 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756578 8.826065 0.000000 24 C 7.934312 2.536680 9.768361 0.000000 25 C 2.091511 7.702241 5.217835 8.162776 0.000000 26 C 9.018190 3.022596 11.072159 1.401365 9.328249 27 C 8.099938 3.766751 9.714101 1.400856 7.980296 28 C 10.094465 4.404392 12.174932 2.421961 10.202354 29 C 9.280713 4.948085 10.948934 2.422024 8.981688 30 C 10.212166 5.203033 12.118496 2.791753 10.044062 31 C 11.474490 6.616785 13.395522 4.229699 11.162989 32 H 4.769767 4.230504 4.838548 5.697218 5.924844 33 H 3.245752 3.817193 6.102059 4.692258 3.888670 34 H 2.642764 4.444631 5.188139 5.971779 4.134688 35 H 6.321312 4.869947 5.694311 4.863363 6.510837 36 H 5.984560 5.798470 4.302637 6.375297 6.461709 37 H 6.875154 4.677859 5.930695 5.330848 7.535782 38 H 3.770886 5.622248 5.057095 5.622965 3.251046 39 H 4.680596 7.217169 3.372270 7.354248 4.238197 40 H 4.581320 8.524376 2.163054 9.986763 5.829422 41 H 5.641954 9.388801 2.141532 9.781216 5.300238 42 H 1.081185 6.861771 4.882243 8.273491 3.152428 43 H 7.557391 1.079922 9.796672 2.941687 8.488272 44 H 3.135850 8.551620 5.751291 8.774866 1.080504 45 H 9.162846 2.726983 11.317247 2.161991 9.694821 46 H 7.454527 4.031058 8.803276 2.146684 7.218508 47 H 10.968952 5.068212 13.169585 3.406310 11.139156 48 H 9.609843 5.890331 11.100703 3.406705 9.085800 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805522 6.152503 8.075689 7.531519 8.391744 33 H 5.792503 4.971238 6.891886 6.215539 7.072672 34 H 7.002682 6.439306 8.235031 7.760569 8.567876 35 H 6.183723 4.662341 7.124149 5.845684 6.978166 36 H 7.651027 6.349331 8.708657 7.584856 8.678720 37 H 6.461465 5.534666 7.555091 6.775399 7.690737 38 H 6.961903 5.266992 7.824648 6.356920 7.560499 39 H 8.745055 6.945523 9.631522 8.025125 9.310914 40 H 11.157686 10.230720 12.393443 11.562689 12.577938 41 H 11.162471 9.422375 12.094535 10.502170 11.793664 42 H 9.287606 8.600486 10.443504 9.835955 10.691523 43 H 2.916137 4.304231 4.246812 5.302411 5.276916 44 H 9.947053 8.448391 10.720340 9.340825 10.442112 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398288 3.329253 0.000000 34 H 9.946560 2.562211 1.782545 0.000000 35 H 8.226750 3.061651 4.269411 4.699612 0.000000 36 H 9.963284 2.502438 4.747913 4.521917 1.777485 37 H 9.003340 2.488116 4.909122 4.831506 1.774753 38 H 8.740958 4.038715 2.567892 3.507069 3.450582 39 H 10.467903 4.300906 4.513771 4.670745 3.444595 40 H 13.942978 4.520698 6.127514 4.696287 6.453967 41 H 12.943884 5.785602 6.577217 6.217410 5.484798 42 H 12.000548 4.678429 3.636501 2.534681 6.707155 43 H 6.618986 5.166601 4.632106 5.206473 5.932544 44 H 11.472924 6.864984 4.778287 5.186482 7.124798 45 H 4.587358 6.825831 5.997076 7.006754 6.639143 46 H 4.600729 5.592529 4.467595 5.939390 3.821964 47 H 2.674336 8.951074 7.786630 9.075134 8.138869 48 H 2.673181 8.067938 6.701159 8.300431 6.074082 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963688 4.801171 0.000000 39 H 3.095286 4.632516 2.390033 0.000000 40 H 4.975799 6.201097 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724911 2.501819 4.297649 42 H 6.205291 6.991498 4.582172 5.346282 4.212394 43 H 6.842732 5.655002 6.600572 8.272127 9.365268 44 H 7.148470 8.296883 3.768104 4.599085 6.604731 45 H 7.950777 6.661169 7.482022 9.248877 11.196668 46 H 5.533226 4.945344 4.345650 5.923615 9.468722 47 H 9.688945 8.460610 8.858935 10.691134 13.301302 48 H 7.840332 7.199139 6.449382 8.003739 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127932 0.000000 43 H 10.431176 7.513003 0.000000 44 H 5.503101 4.168857 9.340961 0.000000 45 H 11.600624 9.310504 2.267133 10.392929 0.000000 46 H 8.400486 8.022417 4.774022 7.654990 4.295394 47 H 13.147673 11.271205 4.702808 11.667639 2.461276 48 H 10.446554 10.255593 6.322282 9.330430 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6738219852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 0.000001 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3140 599. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 -0.000003409 -0.000001927 2 9 0.000000461 -0.000002425 -0.000000067 3 9 -0.000000260 0.000001281 0.000000612 4 8 -0.000000381 0.000001421 0.000000713 5 7 -0.000000173 -0.000001015 0.000002953 6 7 0.000000056 -0.000000332 -0.000001515 7 7 -0.000000154 0.000000228 0.000003962 8 7 0.000000017 -0.000001152 0.000005557 9 7 -0.000000500 0.000002754 -0.000001081 10 6 0.000000053 0.000000017 0.000000208 11 6 0.000000122 -0.000000403 -0.000001576 12 6 0.000000276 -0.000001342 0.000001466 13 6 -0.000000126 0.000000369 0.000000369 14 6 -0.000000027 0.000000987 -0.000002774 15 6 0.000000392 -0.000000854 -0.000001770 16 6 0.000000245 -0.000000874 0.000000089 17 6 -0.000000485 0.000001941 0.000000633 18 6 0.000000356 -0.000001203 -0.000001724 19 6 0.000000049 -0.000000617 0.000000200 20 6 -0.000000434 0.000002271 0.000000747 21 6 0.000000146 -0.000002074 0.000003917 22 6 0.000000640 -0.000002606 -0.000001852 23 6 -0.000000287 0.000000979 0.000000524 24 6 0.000000202 -0.000000341 -0.000001543 25 6 -0.000000366 -0.000000103 0.000005147 26 6 0.000000349 -0.000001115 -0.000001964 27 6 -0.000000228 0.000001319 -0.000001116 28 6 0.000000133 -0.000000358 -0.000001826 29 6 -0.000000323 0.000002098 -0.000000877 30 6 -0.000000143 0.000001310 -0.000001388 31 6 -0.000000348 0.000002078 -0.000001198 32 1 0.000000420 -0.000001435 -0.000001935 33 1 0.000000170 -0.000001423 0.000001614 34 1 0.000000437 -0.000002618 0.000001025 35 1 -0.000000259 0.000002014 -0.000002380 36 1 -0.000000111 0.000001473 -0.000002679 37 1 0.000000124 0.000000669 -0.000004031 38 1 -0.000000432 0.000001524 0.000001885 39 1 -0.000000617 0.000002902 0.000000832 40 1 0.000000328 -0.000001603 0.000000070 41 1 -0.000000772 0.000003477 0.000001002 42 1 0.000000396 -0.000003126 0.000003390 43 1 0.000000889 -0.000003709 -0.000002052 44 1 -0.000000591 0.000001053 0.000006209 45 1 0.000000629 -0.000002345 -0.000002428 46 1 -0.000000359 0.000001930 -0.000000738 47 1 0.000000351 -0.000000971 -0.000002161 48 1 -0.000000648 0.000003356 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000044 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 16 17 18 65 DE= -7.28D-12 DEPred=-1.93D-11 R= 3.78D-01 Trust test= 3.78D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00119 0.00266 0.00354 0.00462 0.00573 Eigenvalues --- 0.00852 0.00942 0.01310 0.01465 0.01494 Eigenvalues --- 0.01575 0.01843 0.01959 0.02088 0.02109 Eigenvalues --- 0.02149 0.02153 0.02186 0.02191 0.02195 Eigenvalues --- 0.02202 0.02212 0.02220 0.02230 0.02239 Eigenvalues --- 0.02273 0.02281 0.02289 0.02310 0.02480 Eigenvalues --- 0.02502 0.02694 0.02792 0.02907 0.04072 Eigenvalues --- 0.04880 0.05146 0.05293 0.05636 0.05693 Eigenvalues --- 0.05725 0.05825 0.06726 0.07026 0.07158 Eigenvalues --- 0.07778 0.08465 0.08730 0.09243 0.12340 Eigenvalues --- 0.14167 0.14990 0.15305 0.15958 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16010 Eigenvalues --- 0.16032 0.16050 0.16101 0.16293 0.17245 Eigenvalues --- 0.17587 0.19868 0.20416 0.20876 0.22090 Eigenvalues --- 0.22464 0.22758 0.23085 0.23740 0.24080 Eigenvalues --- 0.24226 0.24474 0.24910 0.24997 0.25168 Eigenvalues --- 0.25450 0.25965 0.26275 0.26991 0.27946 Eigenvalues --- 0.28475 0.29205 0.29893 0.30882 0.31650 Eigenvalues --- 0.32602 0.33717 0.34101 0.34151 0.34562 Eigenvalues --- 0.34572 0.34647 0.34966 0.34995 0.35157 Eigenvalues --- 0.35473 0.35487 0.35537 0.35625 0.35670 Eigenvalues --- 0.35703 0.35782 0.35920 0.36289 0.36469 Eigenvalues --- 0.37087 0.40210 0.40891 0.42124 0.42600 Eigenvalues --- 0.42909 0.43417 0.44362 0.46076 0.46142 Eigenvalues --- 0.46529 0.46826 0.47317 0.47562 0.47690 Eigenvalues --- 0.48077 0.49457 0.49794 0.50380 0.52311 Eigenvalues --- 0.52904 0.53326 0.55181 0.56544 0.60548 Eigenvalues --- 0.63612 0.66059 1.30245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.25533544D-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= 1.18828088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.055158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550719 2.613045 2 9 0 -3.555458 -0.924281 1.740453 3 9 0 -6.938800 -0.986698 -1.491134 4 8 0 -0.783503 0.306812 -1.221870 5 7 0 -2.203777 2.004648 0.784490 6 7 0 1.569203 -1.036962 0.238665 7 7 0 -1.994663 2.742604 -0.325304 8 7 0 -3.829724 3.466284 0.764813 9 7 0 8.696814 0.780416 -1.731143 10 6 0 -1.506662 -0.179499 -0.116716 11 6 0 -0.867568 -1.537873 0.290943 12 6 0 -1.387730 0.834058 1.046905 13 6 0 -2.976275 -0.397510 -0.489789 14 6 0 -0.783456 -2.491130 -0.903814 15 6 0 0.498719 -1.349551 0.899589 16 6 0 -3.934628 -0.764326 0.453198 17 6 0 -3.420327 -0.237585 -1.803042 18 6 0 2.669096 -0.932668 1.066649 19 6 0 -5.270064 -0.968418 0.152990 20 6 0 -4.752099 -0.433360 -2.158061 21 6 0 -3.306605 2.438575 1.412934 22 6 0 2.416189 -1.173750 2.389661 23 6 0 -5.651864 -0.795507 -1.168832 24 6 0 3.973881 -0.574165 0.479467 25 6 0 -2.993496 3.608017 -0.292582 26 6 0 5.158058 -0.666356 1.223140 27 6 0 4.034256 -0.132036 -0.848417 28 6 0 6.375311 -0.316820 0.660589 29 6 0 5.247065 0.218509 -1.422340 30 6 0 6.420954 0.127791 -0.666387 31 6 0 7.681613 0.489280 -1.256094 32 1 0 -1.519501 -1.969447 1.057600 33 1 0 -0.343398 1.144267 1.131730 34 1 0 -1.718774 0.407353 1.993567 35 1 0 -0.125091 -2.073241 -1.666102 36 1 0 -1.773500 -2.650967 -1.336812 37 1 0 -0.383541 -3.455386 -0.583223 38 1 0 -1.026489 1.241692 -1.341722 39 1 0 -2.695110 0.039263 -2.559143 40 1 0 -5.980301 -1.248883 0.920517 41 1 0 -5.093702 -0.310228 -3.178587 42 1 0 -3.674660 1.985514 2.323006 43 1 0 3.095479 -1.143408 3.228634 44 1 0 -3.115058 4.364799 -1.054155 45 1 0 5.135326 -1.024885 2.246415 46 1 0 3.117393 -0.064888 -1.421931 47 1 0 7.289519 -0.391359 1.238462 48 1 0 5.290733 0.562842 -2.449484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531297 4.239656 6.295502 0.000000 5 N 4.975466 3.364451 6.045416 2.987524 0.000000 6 N 2.561247 5.341368 8.682214 3.078006 4.876956 7 N 5.885800 4.488817 6.301694 2.864231 1.349055 8 N 7.044983 4.506014 5.880876 4.817534 2.186430 9 N 9.345262 12.848196 15.736985 9.505791 11.253889 10 C 3.802590 2.863798 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569777 2.876075 6.369550 2.406329 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138979 6.363687 2.815962 5.007963 15 C 1.744572 4.162242 7.820735 2.981312 4.308988 16 C 5.225165 1.351436 3.585376 3.725960 3.282197 17 C 6.219565 3.611948 3.610832 2.754445 3.633583 18 C 2.535022 6.260923 9.942677 4.323664 5.696694 19 C 6.536531 2.337062 2.342681 4.862682 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593085 21 C 5.820156 3.387920 5.775721 4.225240 1.341442 22 C 1.715290 6.012011 10.129727 5.047103 5.832913 23 C 7.480434 3.588236 1.340386 4.991880 4.852385 24 C 3.981070 7.642226 11.096849 5.128682 6.701252 25 C 7.009104 4.999076 6.173602 4.079902 2.086752 26 C 4.698521 8.732668 12.401769 6.498252 7.843678 27 C 4.972873 8.058142 11.025039 4.852098 6.793000 28 C 6.073787 10.007761 13.503488 7.428404 8.888493 29 C 6.290302 9.423038 12.245512 6.034545 7.973420 30 C 6.755979 10.316420 13.431504 7.228057 8.945033 31 C 8.189680 11.715341 14.696606 8.467151 10.206922 32 H 2.789426 2.388259 6.068825 3.304396 4.041813 33 H 3.266483 3.868690 7.410786 2.536623 2.078904 34 H 3.217340 2.282701 6.429244 3.350206 2.061176 35 H 4.400415 4.969119 6.902016 2.509084 5.191870 36 H 4.818657 3.953021 5.428989 3.121180 5.134180 37 H 3.891860 4.676219 7.063295 3.836923 5.915731 38 H 5.159601 4.537282 6.320084 0.973348 2.547329 39 H 6.418897 4.489447 4.494679 2.348217 3.909478 40 H 6.953986 2.580217 2.608356 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423679 42 H 5.677664 2.969930 5.834065 4.872676 2.128590 43 H 2.451436 6.818920 11.089974 6.079197 6.630702 44 H 7.964976 5.998179 6.591697 4.683111 3.127517 45 H 4.424200 8.706081 12.639432 6.988201 8.073272 46 H 4.904728 7.434122 10.098591 3.923669 6.120957 47 H 6.774717 10.869661 14.500006 8.468434 9.801510 48 H 7.116440 9.900616 12.364505 6.202333 8.288852 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614843 10.960577 13.052120 0.000000 10 C 3.212863 2.969906 4.411966 10.374909 0.000000 11 C 2.488272 4.469070 5.834424 10.046925 1.555573 12 C 3.591299 2.427730 3.601601 10.460328 1.547727 13 C 4.647679 3.294076 4.151061 11.797859 1.531821 14 C 2.992468 5.403116 6.896002 10.062952 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534453 16 C 5.514754 4.082657 4.243368 12.911658 2.561610 17 C 5.450044 3.619082 4.525498 12.160041 2.551309 18 C 1.380652 6.098836 7.853442 6.862629 4.405062 19 C 6.840147 4.972796 4.702711 14.201481 3.854650 20 C 6.787304 4.587941 4.959959 13.510321 3.842446 21 C 6.101785 2.198885 1.322838 12.518657 3.526179 22 C 2.315789 6.493418 7.948678 7.761833 4.760171 23 C 7.360922 5.157993 5.022155 14.445909 4.320777 24 C 2.460618 6.875474 8.792208 5.387743 5.526984 25 C 6.532709 1.321998 1.355526 12.113139 4.072700 26 C 3.739842 8.073420 9.902980 4.831535 6.815478 27 C 2.842028 6.699632 8.797307 4.832310 5.589223 28 C 4.878042 8.965965 10.884185 3.509086 7.921399 29 C 4.226324 7.747075 9.885332 3.508827 6.890275 30 C 5.071021 8.819081 10.875214 2.595990 7.952588 31 C 6.474973 9.978685 12.060577 1.158044 9.282772 32 H 3.328705 4.933723 5.913546 10.941294 2.140816 33 H 3.035353 2.721086 4.204863 9.489671 2.159666 34 H 3.997065 3.302526 3.914462 11.067842 2.200610 35 H 2.751844 5.337172 7.093659 9.272194 2.809910 36 H 4.032469 5.492055 6.787168 11.025306 2.769113 37 H 3.215196 6.409159 7.848752 10.085265 3.494348 38 H 3.798356 2.055044 4.152641 9.742025 1.936747 39 H 5.212519 3.576131 4.907189 11.445996 2.725016 40 H 7.583195 5.776620 5.184787 15.052144 4.715175 41 H 7.523301 5.202408 5.604470 13.909095 4.717944 42 H 6.401401 3.226317 2.155155 13.074469 3.916598 43 H 3.358685 7.324009 8.676297 7.724988 5.770632 44 H 7.265860 2.101910 2.150981 12.362299 4.910842 45 H 4.092485 8.464305 10.135970 5.635980 7.100358 46 H 2.469696 5.934452 8.094039 5.651556 4.806101 47 H 5.842809 9.922859 11.778936 3.488852 8.902483 48 H 4.861615 7.895600 10.096753 3.487799 7.224781 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167264 3.064965 1.393635 3.840991 4.494031 17 C 3.548535 3.660883 1.395490 3.583317 4.888721 18 C 3.670965 4.424879 5.880401 4.269853 2.216357 19 C 4.441315 4.372701 2.449605 4.854393 5.829367 20 C 4.723044 4.816340 2.436794 4.643024 6.144893 21 C 4.797906 2.527950 3.431159 6.002965 5.393877 22 C 3.914111 4.506006 6.162179 4.777049 2.434731 23 C 5.056831 5.074230 2.788956 5.162051 6.512680 24 C 4.940031 5.572429 7.019640 5.312295 3.585315 25 C 5.598237 3.473839 4.010416 6.515940 6.180155 26 C 6.159278 6.717860 8.317078 6.569271 4.720263 27 C 5.225170 5.824390 7.024716 5.364582 4.127698 28 C 7.354380 7.857389 9.422422 7.643489 5.971431 29 C 6.588547 7.106095 8.298943 6.631606 5.513344 30 C 7.537471 8.025568 9.413557 7.669331 6.301404 31 C 8.921388 9.363528 10.722136 8.981333 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189653 2.642380 34 H 2.721651 1.089879 2.897615 4.203669 3.033278 35 H 2.160537 4.172176 3.510134 1.090486 2.737816 36 H 2.170087 4.239849 2.691131 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722436 38 H 3.227512 2.449939 2.685971 3.766269 3.750236 39 H 3.735004 3.917208 2.133553 3.577348 4.908377 40 H 5.159449 5.044434 3.426071 5.646109 6.479835 41 H 5.604013 5.735712 3.423558 5.339395 6.999063 42 H 4.941993 2.860827 3.752114 6.229908 5.528640 43 H 4.948876 5.363719 7.158857 5.825772 3.494297 44 H 6.457711 4.456933 4.797641 7.243116 7.037776 45 H 6.334174 6.888016 8.583618 6.863366 4.839161 46 H 4.580779 5.215304 6.173518 4.622956 3.727904 47 H 8.291584 8.765444 10.410256 8.612277 6.866436 48 H 7.060285 7.543220 8.550211 6.972203 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767521 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402071 4.185364 6.869803 4.129193 4.805151 22 C 6.652097 7.247074 1.368373 8.007705 8.521402 23 C 2.362383 2.386055 8.617109 1.386681 1.385389 24 C 7.910839 7.745802 1.475049 9.258107 9.116968 25 C 4.534237 4.153593 7.384462 5.130795 4.785961 26 C 9.125752 9.106608 2.508055 10.487239 10.473682 27 C 8.099204 7.516199 2.484381 9.395356 8.888532 28 C 10.321730 10.101003 3.778912 11.674630 11.479443 29 C 9.422691 8.687729 3.763801 10.700489 10.047363 30 C 10.454063 9.913440 4.266664 11.770851 11.286146 31 C 11.808059 11.139145 5.704594 13.109398 12.500480 32 H 2.765946 3.846525 4.315013 3.985862 4.811416 33 H 4.123114 4.471006 3.659646 5.449166 5.722611 34 H 2.942036 4.210162 4.680624 4.229909 5.209978 35 H 4.551623 3.774515 4.071402 5.567807 4.933603 36 H 3.381423 2.958685 5.335339 4.156493 3.803193 37 H 4.574516 4.589583 4.290079 5.532190 5.540492 38 H 3.962716 2.851585 4.917870 5.012652 4.165618 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335474 4.693733 7.094889 3.997499 5.204977 43 H 7.567639 8.282150 2.213683 8.914736 9.544901 44 H 5.408487 4.672897 8.125109 5.877453 5.188530 45 H 9.249194 9.498270 2.735442 10.614036 10.840225 46 H 7.330507 6.551095 2.673395 8.581735 7.912431 47 H 11.257763 11.134415 4.655195 12.619603 12.511542 48 H 9.761876 8.771609 4.633866 10.983991 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756580 8.826065 0.000000 24 C 7.934321 2.536681 9.768360 0.000000 25 C 2.091511 7.702235 5.217831 8.162785 0.000000 26 C 9.018156 3.022593 11.072156 1.401365 9.328211 27 C 8.099999 3.766757 9.714103 1.400857 7.980366 28 C 10.094439 4.404392 12.174928 2.421961 10.202324 29 C 9.280773 4.948091 10.948934 2.422024 8.981757 30 C 10.212184 5.203036 12.118493 2.791754 10.044081 31 C 11.474510 6.616789 13.395518 4.229700 11.163012 32 H 4.769765 4.230505 4.838549 5.697218 5.924842 33 H 3.245752 3.817186 6.102059 4.692265 3.888670 34 H 2.642765 4.444626 5.188144 5.971784 4.134688 35 H 6.321312 4.869949 5.694305 4.863360 6.510837 36 H 5.984560 5.798471 4.302633 6.375294 6.461709 37 H 6.875153 4.677862 5.930694 5.330842 7.535782 38 H 3.770887 5.622243 5.057091 5.622968 3.251047 39 H 4.680600 7.217163 3.372270 7.354243 4.238200 40 H 4.581318 8.524380 2.163053 9.986767 5.829416 41 H 5.641959 9.388797 2.141532 9.781211 5.300239 42 H 1.081185 6.861766 4.882248 8.273498 3.152428 43 H 7.557384 1.079922 9.796671 2.941691 8.488264 44 H 3.135850 8.551613 5.751287 8.774875 1.080504 45 H 9.162775 2.726974 11.317244 2.161991 9.694743 46 H 7.454632 4.031067 8.803280 2.146684 7.218631 47 H 10.968902 5.068209 13.169579 3.406310 11.139098 48 H 9.609936 5.890338 11.100704 3.406705 9.085910 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805530 6.152495 8.075695 7.531512 8.391744 33 H 5.792471 4.971295 6.891864 6.215591 7.072687 34 H 7.002659 6.439345 8.235015 7.760606 8.567887 35 H 6.183745 4.662301 7.124165 5.845647 6.978157 36 H 7.651048 6.349297 8.708672 7.584823 8.678712 37 H 6.461498 5.534611 7.555113 6.775348 7.690723 38 H 6.961881 5.267031 7.824631 6.356955 7.560506 39 H 8.745045 6.945523 9.631511 8.025122 9.310906 40 H 11.157686 10.230729 12.393443 11.562697 12.577941 41 H 11.162464 9.422370 12.094526 10.502162 11.793655 42 H 9.287574 8.600542 10.443480 9.836010 10.691540 43 H 2.916130 4.304244 4.246810 5.302424 5.276923 44 H 9.947012 8.448464 10.720308 9.340898 10.442132 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398304 3.329253 0.000000 34 H 9.946572 2.562210 1.782545 0.000000 35 H 8.226739 3.061651 4.269412 4.699612 0.000000 36 H 9.963274 2.502437 4.747914 4.521918 1.777485 37 H 9.003324 2.488116 4.909122 4.831506 1.774753 38 H 8.740967 4.038715 2.567892 3.507070 3.450583 39 H 10.467895 4.300906 4.513770 4.670748 3.444589 40 H 13.942981 4.520701 6.127516 4.696292 6.453964 41 H 12.943873 5.785602 6.577216 6.217414 5.484790 42 H 12.000567 4.678426 3.636502 2.534681 6.707154 43 H 6.618993 5.166602 4.632099 5.206466 5.932546 44 H 11.472948 6.864982 4.778287 5.186483 7.124798 45 H 4.587356 6.825848 5.997012 7.006706 6.639189 46 H 4.600729 5.592513 4.467696 5.939458 3.821884 47 H 2.674336 8.951084 7.786588 9.075102 8.138898 48 H 2.673181 8.067925 6.701237 8.300486 6.074024 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095286 4.632514 2.390030 0.000000 40 H 4.975796 6.201098 5.988400 4.955788 0.000000 41 H 4.460373 6.230052 4.724907 2.501819 4.297649 42 H 6.205290 6.991497 4.582174 5.346287 4.212395 43 H 6.842733 5.655005 6.600567 8.272121 9.365271 44 H 7.148471 8.296883 3.768105 4.599087 6.604723 45 H 7.950820 6.661237 7.481983 9.248866 11.196666 46 H 5.533162 4.945245 4.345727 5.923621 9.468735 47 H 9.688973 8.460653 8.858905 10.691120 13.301299 48 H 7.840281 7.199060 6.449439 8.003740 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431172 7.512995 0.000000 44 H 5.503101 4.168857 9.340953 0.000000 45 H 11.600620 9.310436 2.267108 10.392848 0.000000 46 H 8.400483 8.022511 4.774038 7.655118 4.295394 47 H 13.147664 11.271157 4.702800 11.667577 2.461274 48 H 10.446546 10.255678 6.322298 9.330549 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735465613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000002 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000002905 -0.000001953 2 9 0.000000464 -0.000002417 -0.000000210 3 9 -0.000000408 0.000001269 0.000000568 4 8 -0.000000312 0.000001390 0.000000582 5 7 -0.000000188 -0.000001286 0.000002922 6 7 0.000000101 -0.000000196 -0.000001391 7 7 -0.000000346 0.000000075 0.000003850 8 7 -0.000000241 -0.000001355 0.000005042 9 7 -0.000000528 0.000002723 -0.000001063 10 6 0.000000105 0.000000005 0.000000403 11 6 0.000000211 -0.000000423 -0.000001478 12 6 0.000000317 -0.000001350 0.000001414 13 6 -0.000000282 0.000000322 0.000000391 14 6 -0.000000074 0.000000988 -0.000002758 15 6 0.000000395 -0.000001161 -0.000001833 16 6 0.000000368 -0.000000839 0.000000264 17 6 -0.000000463 0.000001950 0.000000621 18 6 0.000000328 -0.000000955 -0.000001608 19 6 -0.000000067 -0.000000597 0.000000022 20 6 -0.000000501 0.000002253 0.000000707 21 6 0.000000512 -0.000001840 0.000004038 22 6 0.000000790 -0.000002959 -0.000002005 23 6 -0.000000056 0.000000971 0.000000718 24 6 0.000000131 -0.000000326 -0.000001596 25 6 -0.000000193 0.000000280 0.000005557 26 6 0.000000348 -0.000001110 -0.000002047 27 6 -0.000000205 0.000001344 -0.000001046 28 6 0.000000140 -0.000000362 -0.000001870 29 6 -0.000000426 0.000002089 -0.000000870 30 6 -0.000000150 0.000001251 -0.000001262 31 6 -0.000000271 0.000002152 -0.000001266 32 1 0.000000393 -0.000001463 -0.000001915 33 1 0.000000188 -0.000001402 0.000001663 34 1 0.000000399 -0.000002641 0.000000991 35 1 -0.000000246 0.000002015 -0.000002417 36 1 -0.000000140 0.000001465 -0.000002713 37 1 0.000000120 0.000000668 -0.000004045 38 1 -0.000000388 0.000001589 0.000001901 39 1 -0.000000628 0.000002897 0.000000839 40 1 0.000000370 -0.000001602 0.000000099 41 1 -0.000000766 0.000003485 0.000000989 42 1 0.000000325 -0.000003175 0.000003443 43 1 0.000000920 -0.000003749 -0.000002093 44 1 -0.000000622 0.000001002 0.000006231 45 1 0.000000623 -0.000002437 -0.000002386 46 1 -0.000000327 0.000001977 -0.000000739 47 1 0.000000336 -0.000001010 -0.000002171 48 1 -0.000000654 0.000003402 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001710 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 0.000000052 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 16 17 18 66 DE= 1.59D-11 DEPred=-2.06D-11 R=-7.74D-01 Trust test=-7.74D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00263 0.00342 0.00468 0.00572 Eigenvalues --- 0.00852 0.00940 0.01313 0.01464 0.01493 Eigenvalues --- 0.01572 0.01842 0.01962 0.02088 0.02109 Eigenvalues --- 0.02149 0.02153 0.02187 0.02191 0.02195 Eigenvalues --- 0.02203 0.02212 0.02220 0.02232 0.02239 Eigenvalues --- 0.02273 0.02281 0.02289 0.02309 0.02480 Eigenvalues --- 0.02503 0.02735 0.02793 0.02932 0.04072 Eigenvalues --- 0.04882 0.05152 0.05295 0.05635 0.05693 Eigenvalues --- 0.05724 0.05827 0.06715 0.06994 0.07165 Eigenvalues --- 0.07780 0.08449 0.08744 0.09243 0.12365 Eigenvalues --- 0.14158 0.15004 0.15350 0.15957 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16033 0.16051 0.16101 0.16286 0.17247 Eigenvalues --- 0.17574 0.19867 0.20413 0.20923 0.22088 Eigenvalues --- 0.22466 0.22757 0.23102 0.23756 0.24073 Eigenvalues --- 0.24226 0.24471 0.24908 0.24997 0.25165 Eigenvalues --- 0.25438 0.25967 0.26287 0.26981 0.27917 Eigenvalues --- 0.28451 0.29230 0.29931 0.30895 0.31658 Eigenvalues --- 0.32598 0.33721 0.34089 0.34157 0.34558 Eigenvalues --- 0.34573 0.34645 0.34968 0.35006 0.35146 Eigenvalues --- 0.35471 0.35486 0.35532 0.35623 0.35667 Eigenvalues --- 0.35700 0.35780 0.35921 0.36288 0.36476 Eigenvalues --- 0.37051 0.40208 0.40796 0.42125 0.42584 Eigenvalues --- 0.42924 0.43417 0.44365 0.46059 0.46122 Eigenvalues --- 0.46516 0.46810 0.47309 0.47578 0.47679 Eigenvalues --- 0.48070 0.49429 0.49713 0.50336 0.52306 Eigenvalues --- 0.52905 0.53321 0.55189 0.56543 0.60510 Eigenvalues --- 0.63627 0.66029 1.30251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.07989382D-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. 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-0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 -0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.185875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550710 2.613049 2 9 0 -3.555456 -0.924278 1.740456 3 9 0 -6.938802 -0.986709 -1.491126 4 8 0 -0.783505 0.306804 -1.221876 5 7 0 -2.203777 2.004650 0.784476 6 7 0 1.569203 -1.036960 0.238667 7 7 0 -1.994665 2.742599 -0.325322 8 7 0 -3.829715 3.466298 0.764802 9 7 0 8.696815 0.780421 -1.731137 10 6 0 -1.506663 -0.179502 -0.116719 11 6 0 -0.867568 -1.537873 0.290947 12 6 0 -1.387732 0.834061 1.046897 13 6 0 -2.976277 -0.397515 -0.489789 14 6 0 -0.783456 -2.491135 -0.903806 15 6 0 0.498719 -1.349547 0.899592 16 6 0 -3.934628 -0.764328 0.453201 17 6 0 -3.420330 -0.237596 -1.803042 18 6 0 2.669096 -0.932665 1.066650 19 6 0 -5.270064 -0.968422 0.152996 20 6 0 -4.752103 -0.433374 -2.158058 21 6 0 -3.306597 2.438589 1.412926 22 6 0 2.416189 -1.173745 2.389664 23 6 0 -5.651867 -0.795517 -1.168826 24 6 0 3.973881 -0.574163 0.479469 25 6 0 -2.993491 3.608020 -0.292598 26 6 0 5.158063 -0.666401 1.223127 27 6 0 4.034250 -0.131987 -0.848400 28 6 0 6.375316 -0.316863 0.660578 29 6 0 5.247059 0.218559 -1.422322 30 6 0 6.420954 0.127795 -0.666383 31 6 0 7.681613 0.489285 -1.256089 32 1 0 -1.519501 -1.969444 1.057605 33 1 0 -0.343399 1.144270 1.131723 34 1 0 -1.718778 0.407360 1.993560 35 1 0 -0.125091 -2.073250 -1.666097 36 1 0 -1.773500 -2.650975 -1.336803 37 1 0 -0.383540 -3.455390 -0.583211 38 1 0 -1.026490 1.241684 -1.341732 39 1 0 -2.695114 0.039249 -2.559144 40 1 0 -5.980299 -1.248883 0.920526 41 1 0 -5.093707 -0.310245 -3.178584 42 1 0 -3.674651 1.985534 2.323001 43 1 0 3.095481 -1.143399 3.228635 44 1 0 -3.115053 4.364799 -1.054175 45 1 0 5.135335 -1.024969 2.246388 46 1 0 3.117383 -0.064805 -1.421904 47 1 0 7.289529 -0.391438 1.238439 48 1 0 5.290723 0.562929 -2.449454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975467 3.364454 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682215 3.078007 4.876954 7 N 5.885801 4.488819 6.301693 2.864230 1.349055 8 N 7.044983 4.506026 5.880893 4.817538 2.186429 9 N 9.345261 12.848194 15.736991 9.505794 11.253886 10 C 3.802590 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569778 2.876075 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953248 4.138979 6.363688 2.815961 5.007963 15 C 1.744572 4.162240 7.820735 2.981313 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260921 9.942678 4.323667 5.696695 19 C 6.536528 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820156 3.387931 5.775733 4.225243 1.341441 22 C 1.715290 6.012009 10.129727 5.047107 5.832916 23 C 7.480432 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642224 11.096851 5.128684 6.701251 25 C 7.009105 4.999083 6.173612 4.079904 2.086752 26 C 4.698521 8.732672 12.401771 6.498262 7.843699 27 C 4.972872 8.058135 11.025041 4.852091 6.792973 28 C 6.073786 10.007764 13.503491 7.428413 8.888510 29 C 6.290300 9.423032 12.245515 6.034540 7.973396 30 C 6.755978 10.316419 13.431508 7.228060 8.945030 31 C 8.189679 11.715339 14.696610 8.467154 10.206918 32 H 2.789425 2.388257 6.068824 3.304396 4.041813 33 H 3.266482 3.868689 7.410786 2.536626 2.078904 34 H 3.217343 2.282697 6.429239 3.350206 2.061176 35 H 4.400415 4.969119 6.902017 2.509083 5.191869 36 H 4.818657 3.953021 5.428991 3.121179 5.134180 37 H 3.891859 4.676218 7.063297 3.836923 5.915731 38 H 5.159601 4.537283 6.320086 0.973348 2.547328 39 H 6.418898 4.489447 4.494679 2.348216 3.909476 40 H 6.953982 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677664 2.969944 5.834079 4.872680 2.128590 43 H 2.451438 6.818919 11.089974 6.079200 6.630706 44 H 7.964977 5.998186 6.591708 4.683114 3.127517 45 H 4.424201 8.706087 12.639433 6.988215 8.073311 46 H 4.904726 7.434110 10.098592 3.923651 6.120907 47 H 6.774717 10.869666 14.500010 8.468446 9.801540 48 H 7.116438 9.900607 12.364508 6.202322 8.288812 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614844 10.960575 13.052110 0.000000 10 C 3.212863 2.969905 4.411972 10.374910 0.000000 11 C 2.488273 4.469069 5.834430 10.046926 1.555573 12 C 3.591298 2.427730 3.601601 10.460326 1.547726 13 C 4.647680 3.294075 4.151072 11.797862 1.531821 14 C 2.992470 5.403115 6.896009 10.062956 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082658 4.243382 12.911659 2.561610 17 C 5.450046 3.619080 4.525511 12.160046 2.551310 18 C 1.380651 6.098838 7.853440 6.862629 4.405063 19 C 6.840147 4.972796 4.702728 14.201483 3.854650 20 C 6.787305 4.587939 4.959974 13.510327 3.842446 21 C 6.101783 2.198885 1.322839 12.518648 3.526184 22 C 2.315790 6.493422 7.948678 7.761831 4.760173 23 C 7.360923 5.157992 5.022172 14.445914 4.320777 24 C 2.460618 6.875474 8.792204 5.387743 5.526985 25 C 6.532707 1.321998 1.355526 12.113132 4.072703 26 C 3.739839 8.073444 9.903000 4.831535 6.815485 27 C 2.842032 6.699603 8.797273 4.832310 5.589216 28 C 4.878040 8.965985 10.884200 3.509087 7.921405 29 C 4.226327 7.747049 9.885299 3.508827 6.890270 30 C 5.071021 8.819079 10.875205 2.595990 7.952589 31 C 6.474973 9.978683 12.060567 1.158044 9.282772 32 H 3.328705 4.933723 5.913553 10.941295 2.140817 33 H 3.035351 2.721088 4.204860 9.489669 2.159667 34 H 3.997065 3.302526 3.914461 11.067842 2.200609 35 H 2.751845 5.337170 7.093665 9.272200 2.809910 36 H 4.032470 5.492054 6.787178 11.025311 2.769113 37 H 3.215197 6.409158 7.848759 10.085270 3.494348 38 H 3.798355 2.055042 4.152644 9.742025 1.936747 39 H 5.212521 3.576128 4.907198 11.446002 2.725015 40 H 7.583194 5.776621 5.184804 15.052145 4.715175 41 H 7.523303 5.202406 5.604484 13.909103 4.717944 42 H 6.401400 3.226317 2.155155 13.074460 3.916604 43 H 3.358685 7.324014 8.676296 7.724983 5.770634 44 H 7.265858 2.101910 2.150981 12.362292 4.910846 45 H 4.092479 8.464347 10.136009 5.635981 7.100368 46 H 2.469705 5.934395 8.093981 5.651556 4.806086 47 H 5.842805 9.922893 11.778966 3.488853 8.902492 48 H 4.861620 7.895555 10.096701 3.487799 7.224771 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424880 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829367 20 C 4.723045 4.816339 2.436794 4.643025 6.144894 21 C 4.797911 2.527950 3.431169 6.002971 5.393878 22 C 3.914111 4.506009 6.162180 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162052 6.512680 24 C 4.940031 5.572429 7.019641 5.312296 3.585314 25 C 5.598239 3.473840 4.010423 6.515944 6.180155 26 C 6.159274 6.717877 8.317083 6.569258 4.720260 27 C 5.225174 5.824370 7.024713 5.364601 4.127700 28 C 7.354377 7.857403 9.422427 7.643479 5.971429 29 C 6.588552 7.106078 8.298941 6.631623 5.513346 30 C 7.537472 8.025566 9.413559 7.669335 6.301404 31 C 8.921389 9.363527 10.722139 8.981337 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033279 35 H 2.160537 4.172176 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735005 3.917207 2.133553 3.577349 4.908378 40 H 5.159448 5.044433 3.426071 5.646109 6.479834 41 H 5.604013 5.735711 3.423558 5.339397 6.999063 42 H 4.941999 2.860827 3.752124 6.229916 5.528641 43 H 4.948876 5.363722 7.158859 5.825771 3.494297 44 H 6.457714 4.456933 4.797647 7.243120 7.037776 45 H 6.334166 6.888045 8.583624 6.863341 4.839155 46 H 4.580788 5.215266 6.173510 4.622992 3.727909 47 H 8.291579 8.765466 10.410263 8.612261 6.866433 48 H 7.060291 7.543192 8.550207 6.972230 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402083 4.185373 6.869801 4.129206 4.805161 22 C 6.652097 7.247076 1.368373 8.007704 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745805 1.475049 9.258107 9.116971 25 C 4.534245 4.153600 7.384461 5.130805 4.785971 26 C 9.125755 9.106613 2.508055 10.487242 10.473686 27 C 8.099200 7.516200 2.484381 9.395354 8.888534 28 C 10.321733 10.101009 3.778912 11.674633 11.479448 29 C 9.422687 8.687731 3.763801 10.700488 10.047366 30 C 10.454063 9.913444 4.266664 11.770853 11.286151 31 C 11.808060 11.139150 5.704594 13.109400 12.500485 32 H 2.765945 3.846525 4.315013 3.985861 4.811415 33 H 4.123113 4.471007 3.659647 5.449165 5.722612 34 H 2.942032 4.210159 4.680627 4.229904 5.209974 35 H 4.551623 3.774517 4.071403 5.567808 4.933604 36 H 3.381424 2.958686 5.335339 4.156494 3.803194 37 H 4.574516 4.589584 4.290078 5.532191 5.540494 38 H 3.962718 2.851587 4.917871 5.012654 4.165620 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335488 4.693743 7.094887 3.997514 5.204988 43 H 7.567639 8.282152 2.213683 8.914736 9.544902 44 H 5.408495 4.672904 8.125109 5.877463 5.188540 45 H 9.249199 9.498276 2.735441 10.614039 10.840228 46 H 7.330499 6.551093 2.673395 8.581731 7.912431 47 H 11.257768 11.134422 4.655195 12.619607 12.511548 48 H 9.761871 8.771610 4.633866 10.983989 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756592 8.826065 0.000000 24 C 7.934317 2.536680 9.768362 0.000000 25 C 2.091511 7.702236 5.217841 8.162783 0.000000 26 C 9.018174 3.022595 11.072159 1.401365 9.328233 27 C 8.099969 3.766754 9.714103 1.400856 7.980333 28 C 10.094453 4.404392 12.174931 2.421961 10.202343 29 C 9.280744 4.948088 10.948936 2.422024 8.981726 30 C 10.212176 5.203035 12.118496 2.791753 10.044076 31 C 11.474502 6.616787 13.395522 4.229700 11.163005 32 H 4.769771 4.230505 4.838549 5.697218 5.924846 33 H 3.245748 3.817189 6.102059 4.692265 3.888669 34 H 2.642764 4.444631 5.188139 5.971786 4.134688 35 H 6.321317 4.869949 5.694306 4.863361 6.510840 36 H 5.984568 5.798470 4.302635 6.375295 6.461715 37 H 6.875160 4.677860 5.930695 5.330842 7.535786 38 H 3.770890 5.622246 5.057093 5.622969 3.251049 39 H 4.680607 7.217165 3.372270 7.354247 4.238205 40 H 4.581331 8.524378 2.163054 9.986765 5.829425 41 H 5.641969 9.388799 2.141532 9.781214 5.300247 42 H 1.081185 6.861765 4.882262 8.273494 3.152428 43 H 7.557383 1.079922 9.796672 2.941689 8.488265 44 H 3.135850 8.551616 5.751297 8.774873 1.080504 45 H 9.162811 2.726979 11.317246 2.161991 9.694785 46 H 7.454580 4.031062 8.803279 2.146684 7.218571 47 H 10.968928 5.068211 13.169583 3.406310 11.139131 48 H 9.609891 5.890334 11.100705 3.406705 9.085858 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075691 7.531516 8.391744 33 H 5.792492 4.971270 6.891880 6.215570 7.072685 34 H 7.002676 6.439330 8.235029 7.760592 8.567887 35 H 6.183733 4.662322 7.124156 5.845666 6.978161 36 H 7.651036 6.349315 8.708663 7.584840 8.678716 37 H 6.461477 5.534636 7.555097 6.775371 7.690726 38 H 6.961895 5.267014 7.824643 6.356941 7.560507 39 H 8.745051 6.945525 9.631518 8.025125 9.310912 40 H 11.157687 10.230726 12.393444 11.562694 12.577941 41 H 11.162468 9.422374 12.094532 10.502168 11.793661 42 H 9.287589 8.600514 10.443492 9.835983 10.691532 43 H 2.916134 4.304237 4.246811 5.302417 5.276919 44 H 9.947036 8.448430 10.720328 9.340865 10.442127 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398302 3.329252 0.000000 34 H 9.946572 2.562209 1.782545 0.000000 35 H 8.226744 3.061651 4.269412 4.699612 0.000000 36 H 9.963279 2.502437 4.747915 4.521916 1.777485 37 H 9.003328 2.488116 4.909122 4.831506 1.774753 38 H 8.740967 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300906 4.513772 4.670745 3.444591 40 H 13.942981 4.520699 6.127514 4.696286 6.453964 41 H 12.943880 5.785602 6.577217 6.217410 5.484792 42 H 12.000558 4.678434 3.636497 2.534680 6.707160 43 H 6.618989 5.166602 4.632101 5.206472 5.932546 44 H 11.472942 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825838 5.997049 7.006736 6.639165 46 H 4.600729 5.592522 4.467648 5.939427 3.821926 47 H 2.674336 8.951078 7.786615 9.075124 8.138883 48 H 2.673181 8.067932 6.701203 8.300463 6.074054 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095286 4.632515 2.390031 0.000000 40 H 4.975796 6.201098 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205301 6.991505 4.582176 5.346294 4.212411 43 H 6.842732 5.655003 6.600569 8.272124 9.365270 44 H 7.148477 8.296887 3.768107 4.599093 6.604733 45 H 7.950796 6.661198 7.482005 9.248872 11.196668 46 H 5.533196 4.945294 4.345691 5.923620 9.468730 47 H 9.688957 8.460626 8.858925 10.691129 13.301301 48 H 7.840308 7.199098 6.449414 8.003741 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127950 0.000000 43 H 10.431174 7.512994 0.000000 44 H 5.503110 4.168857 9.340955 0.000000 45 H 11.600623 9.310470 2.267121 10.392892 0.000000 46 H 8.400486 8.022464 4.774029 7.655056 4.295394 47 H 13.147670 11.271181 4.702804 11.667613 2.461275 48 H 10.446552 10.255636 6.322289 9.330493 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731834531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 -0.000003120 -0.000001949 2 9 0.000000493 -0.000002422 -0.000000133 3 9 -0.000000291 0.000001281 0.000000616 4 8 -0.000000336 0.000001413 0.000000696 5 7 0.000000022 -0.000001168 0.000003103 6 7 0.000000127 -0.000000183 -0.000001584 7 7 -0.000000249 0.000000231 0.000003952 8 7 -0.000000112 -0.000001292 0.000005272 9 7 -0.000000486 0.000002748 -0.000001092 10 6 -0.000000021 0.000000001 0.000000253 11 6 0.000000162 -0.000000459 -0.000001577 12 6 0.000000189 -0.000001407 0.000001470 13 6 -0.000000100 0.000000363 0.000000346 14 6 -0.000000043 0.000001030 -0.000002762 15 6 0.000000340 -0.000001099 -0.000001670 16 6 0.000000155 -0.000000864 0.000000113 17 6 -0.000000419 0.000001928 0.000000681 18 6 0.000000292 -0.000001116 -0.000001699 19 6 0.000000123 -0.000000610 0.000000238 20 6 -0.000000497 0.000002263 0.000000760 21 6 0.000000179 -0.000001996 0.000003928 22 6 0.000000681 -0.000002803 -0.000001887 23 6 -0.000000239 0.000000972 0.000000518 24 6 0.000000184 -0.000000296 -0.000001578 25 6 -0.000000349 0.000000146 0.000005263 26 6 0.000000351 -0.000001140 -0.000001955 27 6 -0.000000229 0.000001312 -0.000001053 28 6 0.000000191 -0.000000349 -0.000001829 29 6 -0.000000362 0.000002113 -0.000000937 30 6 -0.000000167 0.000001281 -0.000001333 31 6 -0.000000343 0.000002095 -0.000001190 32 1 0.000000410 -0.000001433 -0.000001934 33 1 0.000000199 -0.000001425 0.000001590 34 1 0.000000464 -0.000002589 0.000001025 35 1 -0.000000258 0.000002004 -0.000002395 36 1 -0.000000120 0.000001479 -0.000002689 37 1 0.000000118 0.000000668 -0.000004022 38 1 -0.000000413 0.000001543 0.000001877 39 1 -0.000000642 0.000002901 0.000000823 40 1 0.000000319 -0.000001600 0.000000054 41 1 -0.000000768 0.000003483 0.000000982 42 1 0.000000421 -0.000003138 0.000003425 43 1 0.000000876 -0.000003738 -0.000002068 44 1 -0.000000588 0.000001030 0.000006208 45 1 0.000000626 -0.000002366 -0.000002430 46 1 -0.000000350 0.000001941 -0.000000742 47 1 0.000000337 -0.000000975 -0.000002172 48 1 -0.000000647 0.000003361 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000016 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 16 17 18 67 DE= -3.50D-11 DEPred=-2.19D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00267 0.00341 0.00462 0.00576 Eigenvalues --- 0.00854 0.00941 0.01324 0.01468 0.01494 Eigenvalues --- 0.01573 0.01842 0.01961 0.02087 0.02109 Eigenvalues --- 0.02149 0.02153 0.02186 0.02191 0.02195 Eigenvalues --- 0.02202 0.02212 0.02220 0.02232 0.02239 Eigenvalues --- 0.02273 0.02281 0.02289 0.02309 0.02487 Eigenvalues --- 0.02503 0.02717 0.02793 0.02920 0.04072 Eigenvalues --- 0.04880 0.05156 0.05295 0.05635 0.05695 Eigenvalues --- 0.05726 0.05823 0.06723 0.07037 0.07196 Eigenvalues --- 0.07789 0.08468 0.08756 0.09248 0.12375 Eigenvalues --- 0.14257 0.15026 0.15314 0.15959 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16033 0.16050 0.16100 0.16290 0.17245 Eigenvalues --- 0.17616 0.19883 0.20407 0.20966 0.22088 Eigenvalues --- 0.22473 0.22757 0.23097 0.23744 0.24087 Eigenvalues --- 0.24230 0.24465 0.24909 0.24997 0.25159 Eigenvalues --- 0.25454 0.25967 0.26294 0.26986 0.27947 Eigenvalues --- 0.28488 0.29219 0.29912 0.30918 0.31673 Eigenvalues --- 0.32608 0.33722 0.34095 0.34160 0.34561 Eigenvalues --- 0.34573 0.34643 0.34969 0.35007 0.35171 Eigenvalues --- 0.35472 0.35486 0.35539 0.35625 0.35671 Eigenvalues --- 0.35702 0.35784 0.35920 0.36288 0.36483 Eigenvalues --- 0.37081 0.40214 0.40922 0.42122 0.42644 Eigenvalues --- 0.42942 0.43428 0.44369 0.46071 0.46172 Eigenvalues --- 0.46536 0.46848 0.47318 0.47566 0.47689 Eigenvalues --- 0.48080 0.49463 0.49789 0.50442 0.52293 Eigenvalues --- 0.52907 0.53315 0.55193 0.56546 0.60563 Eigenvalues --- 0.63605 0.66054 1.30262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.16651876D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71608 0.28392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 0.00000 -0.00000 2.18058 A39 2.07455 0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 -0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 0.00000 2.11466 A50 2.12638 0.00000 -0.00000 0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12465 0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 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 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.021949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550705 2.613049 2 9 0 -3.555457 -0.924282 1.740454 3 9 0 -6.938800 -0.986708 -1.491131 4 8 0 -0.783504 0.306809 -1.221872 5 7 0 -2.203780 2.004649 0.784481 6 7 0 1.569204 -1.036959 0.238667 7 7 0 -1.994666 2.742602 -0.325314 8 7 0 -3.829724 3.466290 0.764803 9 7 0 8.696817 0.780412 -1.731142 10 6 0 -1.506663 -0.179499 -0.116717 11 6 0 -0.867567 -1.537871 0.290947 12 6 0 -1.387734 0.834061 1.046902 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783455 -2.491132 -0.903807 15 6 0 0.498719 -1.349545 0.899592 16 6 0 -3.934628 -0.764329 0.453199 17 6 0 -3.420328 -0.237591 -1.803042 18 6 0 2.669097 -0.932663 1.066650 19 6 0 -5.270063 -0.968423 0.152992 20 6 0 -4.752100 -0.433368 -2.158059 21 6 0 -3.306605 2.438582 1.412927 22 6 0 2.416190 -1.173743 2.389663 23 6 0 -5.651865 -0.795515 -1.168830 24 6 0 3.973882 -0.574163 0.479468 25 6 0 -2.993496 3.608019 -0.292592 26 6 0 5.158063 -0.666389 1.223130 27 6 0 4.034253 -0.132002 -0.848405 28 6 0 6.375316 -0.316853 0.660580 29 6 0 5.247063 0.218542 -1.422329 30 6 0 6.420956 0.127791 -0.666386 31 6 0 7.681615 0.489277 -1.256093 32 1 0 -1.519499 -1.969443 1.057605 33 1 0 -0.343401 1.144271 1.131729 34 1 0 -1.718780 0.407357 1.993564 35 1 0 -0.125091 -2.073244 -1.666098 36 1 0 -1.773499 -2.650972 -1.336804 37 1 0 -0.383537 -3.455387 -0.583214 38 1 0 -1.026489 1.241689 -1.341726 39 1 0 -2.695112 0.039257 -2.559143 40 1 0 -5.980299 -1.248887 0.920521 41 1 0 -5.093704 -0.310238 -3.178586 42 1 0 -3.674662 1.985523 2.323000 43 1 0 3.095482 -1.143397 3.228635 44 1 0 -3.115057 4.364799 -1.054167 45 1 0 5.135333 -1.024946 2.246395 46 1 0 3.117387 -0.064828 -1.421912 47 1 0 7.289528 -0.391419 1.238444 48 1 0 5.290728 0.562901 -2.449464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531296 4.239656 6.295503 0.000000 5 N 4.975464 3.364454 6.045415 2.987524 0.000000 6 N 2.561247 5.341368 8.682215 3.078006 4.876956 7 N 5.885797 4.488820 6.301694 2.864231 1.349055 8 N 7.044980 4.506023 5.880883 4.817536 2.186429 9 N 9.345261 12.848197 15.736989 9.505795 11.253894 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569775 2.876075 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138977 6.363687 2.815962 5.007962 15 C 1.744572 4.162240 7.820735 2.981311 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260923 9.942678 4.323665 5.696697 19 C 6.536529 2.337062 2.342682 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593083 21 C 5.820154 3.387928 5.775725 4.225241 1.341441 22 C 1.715290 6.012011 10.129728 5.047105 5.832916 23 C 7.480433 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642226 11.096851 5.128684 6.701255 25 C 7.009101 4.999083 6.173608 4.079903 2.086752 26 C 4.698521 8.732672 12.401771 6.498259 7.843698 27 C 4.972872 8.058139 11.025040 4.852094 6.792986 28 C 6.073786 10.007765 13.503490 7.428411 8.888511 29 C 6.290301 9.423035 12.245514 6.034543 7.973409 30 C 6.755978 10.316421 13.431507 7.228060 8.945037 31 C 8.189679 11.715342 14.696609 8.467155 10.206926 32 H 2.789426 2.388256 6.068826 3.304396 4.041812 33 H 3.266478 3.868690 7.410786 2.536626 2.078904 34 H 3.217341 2.282698 6.429240 3.350206 2.061176 35 H 4.400416 4.969117 6.902015 2.509083 5.191869 36 H 4.818658 3.953017 5.428989 3.121181 5.134180 37 H 3.891862 4.676216 7.063297 3.836923 5.915730 38 H 5.159597 4.537284 6.320087 0.973348 2.547328 39 H 6.418897 4.489447 4.494679 2.348217 3.909475 40 H 6.953983 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423676 42 H 5.677663 2.969938 5.834068 4.872678 2.128590 43 H 2.451437 6.818921 11.089975 6.079198 6.630706 44 H 7.964973 5.998186 6.591705 4.683113 3.127517 45 H 4.424201 8.706087 12.639433 6.988211 8.073303 46 H 4.904726 7.434115 10.098592 3.923657 6.120926 47 H 6.774717 10.869667 14.500009 8.468443 9.801537 48 H 7.116439 9.900612 12.364508 6.202327 8.288829 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960582 13.052123 0.000000 10 C 3.212863 2.969905 4.411969 10.374912 0.000000 11 C 2.488272 4.469069 5.834427 10.046926 1.555573 12 C 3.591300 2.427730 3.601601 10.460333 1.547726 13 C 4.647680 3.294076 4.151066 11.797863 1.531821 14 C 2.992469 5.403116 6.896005 10.062954 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534452 16 C 5.514754 4.082659 4.243376 12.911660 2.561610 17 C 5.450045 3.619081 4.525502 12.160045 2.551310 18 C 1.380651 6.098838 7.853443 6.862629 4.405063 19 C 6.840147 4.972798 4.702720 14.201483 3.854650 20 C 6.787305 4.587940 4.959964 13.510325 3.842446 21 C 6.101786 2.198885 1.322838 12.518660 3.526181 22 C 2.315790 6.493421 7.948680 7.761831 4.760172 23 C 7.360922 5.157993 5.022162 14.445913 4.320777 24 C 2.460618 6.875477 8.792210 5.387743 5.526986 25 C 6.532709 1.321998 1.355526 12.113141 4.072702 26 C 3.739839 8.073440 9.903000 4.831535 6.815484 27 C 2.842031 6.699615 8.797288 4.832310 5.589220 28 C 4.878040 8.965983 10.884203 3.509087 7.921404 29 C 4.226326 7.747061 9.885316 3.508827 6.890273 30 C 5.071021 8.819085 10.875215 2.595990 7.952591 31 C 6.474973 9.978689 12.060578 1.158044 9.282774 32 H 3.328705 4.933723 5.913549 10.941295 2.140817 33 H 3.035355 2.721087 4.204861 9.489677 2.159667 34 H 3.997068 3.302526 3.914461 11.067848 2.200609 35 H 2.751845 5.337171 7.093661 9.272197 2.809909 36 H 4.032470 5.492055 6.787172 11.025308 2.769114 37 H 3.215195 6.409159 7.848755 10.085264 3.494348 38 H 3.798355 2.055043 4.152643 9.742027 1.936747 39 H 5.212521 3.576128 4.907190 11.446001 2.725016 40 H 7.583194 5.776622 5.184797 15.052146 4.715175 41 H 7.523302 5.202406 5.604474 13.909100 4.717944 42 H 6.401403 3.226317 2.155155 13.074473 3.916600 43 H 3.358685 7.324012 8.676299 7.724984 5.770634 44 H 7.265859 2.101910 2.150981 12.362301 4.910845 45 H 4.092481 8.464337 10.136003 5.635981 7.100366 46 H 2.469703 5.934415 8.094002 5.651556 4.806092 47 H 5.842806 9.922887 11.778965 3.488853 8.902491 48 H 4.861619 7.895573 10.096723 3.487799 7.224776 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424882 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854392 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797908 2.527950 3.431163 6.002968 5.393878 22 C 3.914111 4.506009 6.162180 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162051 6.512680 24 C 4.940031 5.572432 7.019642 5.312295 3.585314 25 C 5.598238 3.473840 4.010420 6.515942 6.180155 26 C 6.159275 6.717876 8.317082 6.569260 4.720261 27 C 5.225173 5.824380 7.024715 5.364595 4.127700 28 C 7.354378 7.857403 9.422427 7.643481 5.971429 29 C 6.588551 7.106088 8.298943 6.631617 5.513345 30 C 7.537472 8.025572 9.413559 7.669332 6.301404 31 C 8.921389 9.363533 10.722139 8.981334 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203668 3.033280 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735006 3.917207 2.133553 3.577351 4.908378 40 H 5.159448 5.044433 3.426071 5.646107 6.479834 41 H 5.604014 5.735711 3.423558 5.339397 6.999064 42 H 4.941995 2.860827 3.752117 6.229911 5.528642 43 H 4.948876 5.363722 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797646 7.243119 7.037776 45 H 6.334168 6.888040 8.583623 6.863347 4.839156 46 H 4.580786 5.215281 6.173513 4.622981 3.727908 47 H 8.291580 8.765464 10.410262 8.612264 6.866433 48 H 7.060290 7.543205 8.550209 6.972221 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402077 4.185367 6.869805 4.129200 4.805154 22 C 6.652098 7.247075 1.368373 8.007705 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534244 4.153596 7.384463 5.130802 4.785966 26 C 9.125755 9.106612 2.508055 10.487242 10.473685 27 C 8.099202 7.516200 2.484381 9.395356 8.888533 28 C 10.321734 10.101008 3.778912 11.674633 11.479447 29 C 9.422690 8.687731 3.763801 10.700489 10.047365 30 C 10.454064 9.913443 4.266664 11.770853 11.286149 31 C 11.808061 11.139149 5.704594 13.109401 12.500484 32 H 2.765945 3.846526 4.315013 3.985862 4.811417 33 H 4.123113 4.471007 3.659650 5.449165 5.722611 34 H 2.942032 4.210159 4.680629 4.229904 5.209974 35 H 4.551621 3.774515 4.071403 5.567806 4.933603 36 H 3.381421 2.958687 5.335339 4.156492 3.803195 37 H 4.574515 4.589584 4.290077 5.532190 5.540494 38 H 3.962718 2.851587 4.917869 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335479 4.693734 7.094892 3.997504 5.204979 43 H 7.567640 8.282152 2.213683 8.914737 9.544902 44 H 5.408494 4.672901 8.125110 5.877461 5.188536 45 H 9.249198 9.498274 2.735441 10.614039 10.840227 46 H 7.330502 6.551094 2.673395 8.581733 7.912431 47 H 11.257768 11.134420 4.655195 12.619607 12.511547 48 H 9.761874 8.771610 4.633866 10.983990 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756584 8.826066 0.000000 24 C 7.934323 2.536681 9.768362 0.000000 25 C 2.091511 7.702236 5.217838 8.162787 0.000000 26 C 9.018175 3.022594 11.072158 1.401365 9.328231 27 C 8.099983 3.766755 9.714103 1.400857 7.980347 28 C 10.094456 4.404392 12.174931 2.421961 10.202343 29 C 9.280759 4.948088 10.948936 2.422024 8.981740 30 C 10.212186 5.203035 12.118496 2.791753 10.044083 31 C 11.474513 6.616787 13.395522 4.229700 11.163014 32 H 4.769768 4.230505 4.838550 5.697218 5.924845 33 H 3.245750 3.817189 6.102059 4.692270 3.888669 34 H 2.642764 4.444632 5.188139 5.971790 4.134688 35 H 6.321313 4.869950 5.694304 4.863361 6.510838 36 H 5.984563 5.798471 4.302634 6.375294 6.461713 37 H 6.875156 4.677860 5.930695 5.330839 7.535784 38 H 3.770888 5.622243 5.057094 5.622969 3.251048 39 H 4.680601 7.217164 3.372270 7.354246 4.238201 40 H 4.581325 8.524380 2.163054 9.986767 5.829424 41 H 5.641961 9.388799 2.141532 9.781213 5.300242 42 H 1.081185 6.861769 4.882251 8.273502 3.152428 43 H 7.557386 1.079922 9.796672 2.941689 8.488265 44 H 3.135850 8.551615 5.751294 8.774876 1.080504 45 H 9.162806 2.726978 11.317246 2.161991 9.694776 46 H 7.454600 4.031064 8.803280 2.146684 7.218591 47 H 10.968928 5.068210 13.169583 3.406310 11.139127 48 H 9.609911 5.890335 11.100705 3.406705 9.085879 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152498 8.075691 7.531515 8.391744 33 H 5.792491 4.971283 6.891881 6.215583 7.072692 34 H 7.002676 6.439339 8.235030 7.760602 8.567893 35 H 6.183736 4.662316 7.124158 5.845660 6.978159 36 H 7.651038 6.349310 8.708665 7.584835 8.678714 37 H 6.461480 5.534626 7.555098 6.775361 7.690722 38 H 6.961891 5.267020 7.824641 6.356947 7.560508 39 H 8.745049 6.945524 9.631516 8.025125 9.310911 40 H 11.157687 10.230728 12.393445 11.562696 12.577942 41 H 11.162467 9.422373 12.094530 10.502166 11.793659 42 H 9.287592 8.600528 10.443497 9.835999 10.691543 43 H 2.916133 4.304239 4.246810 5.302419 5.276920 44 H 9.947032 8.448443 10.720327 9.340880 10.442134 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398309 3.329251 0.000000 34 H 9.946578 2.562208 1.782545 0.000000 35 H 8.226742 3.061651 4.269414 4.699612 0.000000 36 H 9.963276 2.502437 4.747915 4.521915 1.777485 37 H 9.003323 2.488117 4.909123 4.831506 1.774753 38 H 8.740969 4.038715 2.567893 3.507069 3.450582 39 H 10.467900 4.300908 4.513771 4.670745 3.444590 40 H 13.942983 4.520700 6.127514 4.696287 6.453962 41 H 12.943878 5.785604 6.577217 6.217410 5.484790 42 H 12.000570 4.678430 3.636499 2.534681 6.707156 43 H 6.618990 5.166602 4.632101 5.206473 5.932547 44 H 11.472950 6.864985 4.778286 5.186482 7.124799 45 H 4.587357 6.825840 5.997042 7.006732 6.639171 46 H 4.600729 5.592520 4.467668 5.939440 3.821914 47 H 2.674336 8.951079 7.786613 9.075123 8.138886 48 H 2.673181 8.067930 6.701219 8.300475 6.074045 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095289 4.632516 2.390031 0.000000 40 H 4.975793 6.201097 5.988402 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205293 6.991500 4.582174 5.346287 4.212401 43 H 6.842732 5.655003 6.600566 8.272123 9.365272 44 H 7.148476 8.296885 3.768106 4.599089 6.604732 45 H 7.950802 6.661206 7.481998 9.248870 11.196668 46 H 5.533187 4.945278 4.345702 5.923620 9.468732 47 H 9.688960 8.460630 8.858920 10.691126 13.301302 48 H 7.840300 7.199084 6.449424 8.003741 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127940 0.000000 43 H 10.431174 7.512999 0.000000 44 H 5.503105 4.168857 9.340954 0.000000 45 H 11.600622 9.310467 2.267117 10.392883 0.000000 46 H 8.400485 8.022483 4.774032 7.655077 4.295394 47 H 13.147668 11.271183 4.702803 11.667608 2.461275 48 H 10.446550 10.255655 6.322291 9.330515 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733086354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 494 439. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003297 -0.000001965 2 9 0.000000475 -0.000002407 -0.000000152 3 9 -0.000000287 0.000001281 0.000000617 4 8 -0.000000365 0.000001398 0.000000671 5 7 0.000000014 -0.000001132 0.000003031 6 7 0.000000227 -0.000000270 -0.000001544 7 7 -0.000000249 0.000000214 0.000003952 8 7 -0.000000002 -0.000001120 0.000005332 9 7 -0.000000465 0.000002765 -0.000001094 10 6 0.000000039 -0.000000000 0.000000292 11 6 0.000000159 -0.000000456 -0.000001559 12 6 0.000000177 -0.000001360 0.000001459 13 6 -0.000000101 0.000000364 0.000000347 14 6 -0.000000036 0.000001013 -0.000002763 15 6 0.000000261 -0.000000965 -0.000001650 16 6 0.000000169 -0.000000891 0.000000181 17 6 -0.000000452 0.000001937 0.000000639 18 6 0.000000345 -0.000001161 -0.000001715 19 6 0.000000102 -0.000000600 0.000000210 20 6 -0.000000496 0.000002255 0.000000767 21 6 0.000000160 -0.000002049 0.000003912 22 6 0.000000693 -0.000002648 -0.000001949 23 6 -0.000000230 0.000000979 0.000000517 24 6 0.000000148 -0.000000321 -0.000001591 25 6 -0.000000437 0.000000019 0.000005257 26 6 0.000000287 -0.000001150 -0.000002000 27 6 -0.000000234 0.000001303 -0.000000972 28 6 0.000000200 -0.000000405 -0.000001751 29 6 -0.000000470 0.000002146 -0.000000954 30 6 -0.000000198 0.000001274 -0.000001305 31 6 -0.000000254 0.000002112 -0.000001244 32 1 0.000000425 -0.000001439 -0.000001952 33 1 0.000000183 -0.000001427 0.000001596 34 1 0.000000454 -0.000002593 0.000001019 35 1 -0.000000252 0.000002012 -0.000002396 36 1 -0.000000128 0.000001481 -0.000002690 37 1 0.000000119 0.000000665 -0.000004021 38 1 -0.000000420 0.000001552 0.000001880 39 1 -0.000000620 0.000002895 0.000000823 40 1 0.000000324 -0.000001596 0.000000058 41 1 -0.000000765 0.000003475 0.000000989 42 1 0.000000414 -0.000003135 0.000003455 43 1 0.000000874 -0.000003721 -0.000002065 44 1 -0.000000580 0.000001026 0.000006212 45 1 0.000000639 -0.000002396 -0.000002445 46 1 -0.000000336 0.000001973 -0.000000730 47 1 0.000000354 -0.000001002 -0.000002194 48 1 -0.000000634 0.000003401 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001708 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 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 16 17 18 68 DE= 5.46D-12 DEPred=-3.02D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00260 0.00364 0.00480 0.00571 Eigenvalues --- 0.00869 0.00936 0.01293 0.01462 0.01496 Eigenvalues --- 0.01578 0.01843 0.01958 0.02087 0.02109 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02195 Eigenvalues --- 0.02203 0.02212 0.02220 0.02231 0.02239 Eigenvalues --- 0.02273 0.02282 0.02290 0.02309 0.02480 Eigenvalues --- 0.02503 0.02692 0.02791 0.02909 0.04073 Eigenvalues --- 0.04879 0.05145 0.05292 0.05635 0.05691 Eigenvalues --- 0.05724 0.05831 0.06706 0.06945 0.07091 Eigenvalues --- 0.07771 0.08443 0.08731 0.09241 0.12316 Eigenvalues --- 0.14131 0.14981 0.15343 0.15957 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16032 0.16051 0.16100 0.16282 0.17241 Eigenvalues --- 0.17566 0.19851 0.20444 0.20903 0.22090 Eigenvalues --- 0.22466 0.22757 0.23084 0.23749 0.24071 Eigenvalues --- 0.24222 0.24455 0.24910 0.24996 0.25152 Eigenvalues --- 0.25432 0.25965 0.26287 0.26947 0.27935 Eigenvalues --- 0.28418 0.29227 0.29913 0.30909 0.31651 Eigenvalues --- 0.32590 0.33711 0.34084 0.34162 0.34559 Eigenvalues --- 0.34573 0.34637 0.34971 0.35015 0.35144 Eigenvalues --- 0.35472 0.35486 0.35530 0.35621 0.35667 Eigenvalues --- 0.35700 0.35783 0.35921 0.36286 0.36491 Eigenvalues --- 0.37039 0.40207 0.40747 0.42133 0.42569 Eigenvalues --- 0.42908 0.43406 0.44354 0.46036 0.46105 Eigenvalues --- 0.46531 0.46802 0.47296 0.47567 0.47679 Eigenvalues --- 0.48075 0.49425 0.49700 0.50317 0.52298 Eigenvalues --- 0.52906 0.53296 0.55198 0.56539 0.60492 Eigenvalues --- 0.63563 0.66019 1.30258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.62587354D-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= 1.43991859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 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0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 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D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.978528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550708 2.613055 2 9 0 -3.555452 -0.924256 1.740467 3 9 0 -6.938808 -0.986718 -1.491103 4 8 0 -0.783508 0.306786 -1.221888 5 7 0 -2.203769 2.004655 0.784451 6 7 0 1.569202 -1.036962 0.238671 7 7 0 -1.994658 2.742593 -0.325355 8 7 0 -3.829704 3.466305 0.764764 9 7 0 8.696810 0.780445 -1.731124 10 6 0 -1.506663 -0.179507 -0.116723 11 6 0 -0.867569 -1.537876 0.290954 12 6 0 -1.387725 0.834067 1.046882 13 6 0 -2.976278 -0.397521 -0.489785 14 6 0 -0.783458 -2.491148 -0.903792 15 6 0 0.498717 -1.349547 0.899597 16 6 0 -3.934627 -0.764321 0.453211 17 6 0 -3.420335 -0.237617 -1.803039 18 6 0 2.669095 -0.932666 1.066654 19 6 0 -5.270065 -0.968415 0.153013 20 6 0 -4.752109 -0.433395 -2.158049 21 6 0 -3.306587 2.438602 1.412898 22 6 0 2.416189 -1.173742 2.389668 23 6 0 -5.651871 -0.795524 -1.168810 24 6 0 3.973879 -0.574162 0.479473 25 6 0 -2.993483 3.608015 -0.292639 26 6 0 5.158072 -0.666487 1.223103 27 6 0 4.034236 -0.131894 -0.848365 28 6 0 6.375324 -0.316942 0.660557 29 6 0 5.247044 0.218660 -1.422284 30 6 0 6.420950 0.127810 -0.666373 31 6 0 7.681609 0.489305 -1.256077 32 1 0 -1.519502 -1.969441 1.057615 33 1 0 -0.343391 1.144274 1.131701 34 1 0 -1.718769 0.407377 1.993551 35 1 0 -0.125092 -2.073268 -1.666085 36 1 0 -1.773502 -2.650989 -1.336788 37 1 0 -0.383543 -3.455401 -0.583190 38 1 0 -1.026489 1.241665 -1.341751 39 1 0 -2.695121 0.039217 -2.559147 40 1 0 -5.980298 -1.248866 0.920548 41 1 0 -5.093716 -0.310278 -3.178576 42 1 0 -3.674639 1.985557 2.322980 43 1 0 3.095481 -1.143388 3.228639 44 1 0 -3.115045 4.364785 -1.054223 45 1 0 5.135351 -1.025134 2.246337 46 1 0 3.117360 -0.064645 -1.421847 47 1 0 7.289547 -0.391586 1.238395 48 1 0 5.290699 0.563103 -2.449392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531306 4.239656 6.295503 0.000000 5 N 4.975475 3.364452 6.045416 2.987523 0.000000 6 N 2.561247 5.341364 8.682216 3.078008 4.876948 7 N 5.885811 4.488818 6.301694 2.864229 1.349055 8 N 7.044991 4.506023 5.880891 4.817537 2.186429 9 N 9.345258 12.848185 15.736995 9.505793 11.253862 10 C 3.802594 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351334 2.387160 3.818180 12 C 3.569786 2.876074 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953245 4.138986 6.363692 2.815958 5.007962 15 C 1.744572 4.162238 7.820734 2.981315 4.308987 16 C 5.225161 1.351436 3.585376 3.725961 3.282197 17 C 6.219566 3.611948 3.610832 2.754445 3.633583 18 C 2.535022 6.260917 9.942678 4.323671 5.696691 19 C 6.536525 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593085 21 C 5.820164 3.387928 5.775731 4.225242 1.341441 22 C 1.715290 6.012005 10.129725 5.047114 5.832919 23 C 7.480430 3.588236 1.340386 4.991880 4.852385 24 C 3.981068 7.642218 11.096852 5.128687 6.701242 25 C 7.009114 4.999081 6.173611 4.079903 2.086752 26 C 4.698521 8.732675 12.401773 6.498277 7.843731 27 C 4.972868 8.058117 11.025041 4.852073 6.792910 28 C 6.073786 10.007765 13.503495 7.428426 8.888532 29 C 6.290297 9.423014 12.245516 6.034524 7.973335 30 C 6.755976 10.316410 13.431511 7.228059 8.945010 31 C 8.189677 11.715330 14.696614 8.467153 10.206896 32 H 2.789424 2.388261 6.068821 3.304396 4.041816 33 H 3.266494 3.868688 7.410786 2.536626 2.078904 34 H 3.217348 2.282696 6.429240 3.350206 2.061176 35 H 4.400412 4.969124 6.902024 2.509080 5.191867 36 H 4.818654 3.953031 5.428996 3.121174 5.134181 37 H 3.891853 4.676225 7.063300 3.836920 5.915731 38 H 5.159609 4.537283 6.320088 0.973348 2.547327 39 H 6.418900 4.489447 4.494679 2.348216 3.909478 40 H 6.953978 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190395 2.590270 4.773604 5.423679 42 H 5.677670 2.969940 5.834076 4.872679 2.128590 43 H 2.451439 6.818914 11.089972 6.079206 6.630708 44 H 7.964986 5.998184 6.591708 4.683112 3.127517 45 H 4.424202 8.706098 12.639433 6.988239 8.073377 46 H 4.904720 7.434082 10.098590 3.923609 6.120797 47 H 6.774719 10.869674 14.500014 8.468466 9.801585 48 H 7.116434 9.900583 12.364510 6.202294 8.288719 6 7 8 9 10 6 N 0.000000 7 N 5.225347 0.000000 8 N 7.050133 2.253778 0.000000 9 N 7.614845 10.960551 13.052082 0.000000 10 C 3.212861 2.969905 4.411971 10.374905 0.000000 11 C 2.488273 4.469069 5.834429 10.046928 1.555573 12 C 3.591291 2.427730 3.601601 10.460308 1.547726 13 C 4.647679 3.294075 4.151070 11.797860 1.531821 14 C 2.992471 5.403113 6.896009 10.062966 2.546798 15 C 1.296329 4.946012 6.476561 8.869401 2.534453 16 C 5.514752 4.082657 4.243379 12.911655 2.561610 17 C 5.450047 3.619082 4.525510 12.160050 2.551309 18 C 1.380651 6.098836 7.853437 6.862628 4.405063 19 C 6.840146 4.972796 4.702725 14.201481 3.854650 20 C 6.787306 4.587941 4.959972 13.510333 3.842446 21 C 6.101776 2.198885 1.322839 12.518622 3.526183 22 C 2.315790 6.493427 7.948681 7.761828 4.760175 23 C 7.360923 5.157993 5.022170 14.445917 4.320777 24 C 2.460619 6.875467 8.792194 5.387743 5.526983 25 C 6.532702 1.321998 1.355526 12.113106 4.072702 26 C 3.739833 8.073480 9.903038 4.831536 6.815495 27 C 2.842040 6.699535 8.797202 4.832310 5.589197 28 C 4.878036 8.966012 10.884228 3.509086 7.921412 29 C 4.226332 7.746982 9.885228 3.508827 6.890253 30 C 5.071022 8.819061 10.875183 2.595990 7.952584 31 C 6.474974 9.978661 12.060541 1.158044 9.282767 32 H 3.328705 4.933725 5.913555 10.941297 2.140817 33 H 3.035343 2.721087 4.204860 9.489645 2.159667 34 H 3.997058 3.302526 3.914461 11.067821 2.200609 35 H 2.751846 5.337167 7.093663 9.272209 2.809910 36 H 4.032471 5.492052 6.787178 11.025320 2.769113 37 H 3.215200 6.409157 7.848759 10.085284 3.494348 38 H 3.798353 2.055041 4.152643 9.742016 1.936748 39 H 5.212523 3.576131 4.907198 11.446009 2.725015 40 H 7.583192 5.776621 5.184801 15.052142 4.715175 41 H 7.523305 5.202408 5.604484 13.909112 4.717944 42 H 6.401393 3.226317 2.155155 13.074433 3.916603 43 H 3.358685 7.324018 8.676298 7.724976 5.770636 44 H 7.265853 2.101910 2.150981 12.362265 4.910845 45 H 4.092467 8.464419 10.136089 5.635982 7.100387 46 H 2.469719 5.934273 8.093860 5.651557 4.806051 47 H 5.842799 9.922945 11.779023 3.488852 8.902506 48 H 4.861628 7.895450 10.096590 3.487799 7.224745 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059924 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840997 4.494029 17 C 3.548534 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424875 5.880401 4.269853 2.216356 19 C 4.441315 4.372700 2.449605 4.854399 5.829365 20 C 4.723043 4.816339 2.436794 4.643027 6.144893 21 C 4.797911 2.527950 3.431167 6.002971 5.393876 22 C 3.914111 4.506011 6.162181 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162056 6.512679 24 C 4.940031 5.572420 7.019640 5.312298 3.585314 25 C 5.598239 3.473840 4.010422 6.515942 6.180155 26 C 6.159267 6.717899 8.317090 6.569235 4.720255 27 C 5.225182 5.824320 7.024702 5.364636 4.127704 28 C 7.354373 7.857417 9.422433 7.643463 5.971426 29 C 6.588558 7.106031 8.298931 6.631655 5.513349 30 C 7.537473 8.025550 9.413557 7.669341 6.301403 31 C 8.921391 9.363509 10.722137 8.981345 7.721544 32 H 1.095004 2.806624 2.643402 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189651 2.642379 34 H 2.721651 1.089879 2.897611 4.203670 3.033276 35 H 2.160537 4.172174 3.510139 1.090486 2.737816 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766267 3.750237 39 H 3.735003 3.917208 2.133553 3.577346 4.908379 40 H 5.159449 5.044432 3.426071 5.646116 6.479832 41 H 5.604012 5.735712 3.423558 5.339397 6.999063 42 H 4.941999 2.860827 3.752122 6.229917 5.528639 43 H 4.948877 5.363723 7.158859 5.825771 3.494298 44 H 6.457713 4.456933 4.797646 7.243117 7.037776 45 H 6.334152 6.888094 8.583635 6.863294 4.839145 46 H 4.580803 5.215179 6.173489 4.623059 3.727917 47 H 8.291572 8.765498 10.410274 8.612231 6.866428 48 H 7.060303 7.543123 8.550191 6.972281 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767524 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402080 4.185372 6.869797 4.129203 4.805160 22 C 6.652094 7.247078 1.368373 8.007701 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910836 7.745807 1.475049 9.258105 9.116973 25 C 4.534243 4.153600 7.384460 5.130803 4.785970 26 C 9.125759 9.106620 2.508054 10.487244 10.473691 27 C 8.099188 7.516196 2.484380 9.395346 8.888533 28 C 10.321737 10.101017 3.778911 11.674635 11.479454 29 C 9.422676 8.687728 3.763800 10.700481 10.047367 30 C 10.454059 9.913447 4.266663 11.770851 11.286155 31 C 11.808056 11.139153 5.704593 13.109399 12.500491 32 H 2.765944 3.846521 4.315012 3.985860 4.811411 33 H 4.123113 4.471007 3.659642 5.449165 5.722612 34 H 2.942031 4.210159 4.680620 4.229904 5.209974 35 H 4.551629 3.774520 4.071402 5.567815 4.933609 36 H 3.381432 2.958685 5.335338 4.156503 3.803195 37 H 4.574521 4.589583 4.290078 5.532196 5.540494 38 H 3.962719 2.851589 4.917872 5.012655 4.165623 39 H 3.355049 1.083638 6.547198 3.873173 2.148358 40 H 2.153592 3.872204 8.656404 1.082679 3.413385 41 H 3.839208 2.167391 8.869643 3.400547 1.083203 42 H 3.335484 4.693741 7.094881 3.997511 5.204987 43 H 7.567636 8.282153 2.213682 8.914732 9.544902 44 H 5.408494 4.672904 8.125108 5.877461 5.188540 45 H 9.249207 9.498284 2.735439 10.614043 10.840233 46 H 7.330478 6.551082 2.673395 8.581717 7.912427 47 H 11.257776 11.134433 4.655195 12.619613 12.511556 48 H 9.761854 8.771604 4.633866 10.983978 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756590 8.826064 0.000000 24 C 7.934306 2.536679 9.768362 0.000000 25 C 2.091511 7.702241 5.217840 8.162775 0.000000 26 C 9.018207 3.022599 11.072162 1.401364 9.328273 27 C 8.099904 3.766747 9.714101 1.400856 7.980261 28 C 10.094477 4.404394 12.174935 2.421960 10.202373 29 C 9.280679 4.948081 10.948934 2.422023 8.981654 30 C 10.212155 5.203031 12.118498 2.791753 10.044055 31 C 11.474478 6.616784 13.395525 4.229699 11.162981 32 H 4.769774 4.230504 4.838545 5.697218 5.924847 33 H 3.245749 3.817193 6.102059 4.692254 3.888669 34 H 2.642764 4.444629 5.188139 5.971775 4.134688 35 H 6.321315 4.869948 5.694313 4.863364 6.510837 36 H 5.984569 5.798469 4.302640 6.375297 6.461713 37 H 6.875160 4.677857 5.930698 5.330846 7.535784 38 H 3.770888 5.622251 5.057095 5.622968 3.251048 39 H 4.680607 7.217169 3.372270 7.354251 4.238206 40 H 4.581327 8.524374 2.163054 9.986762 5.829423 41 H 5.641968 9.388801 2.141532 9.781219 5.300248 42 H 1.081185 6.861764 4.882259 8.273482 3.152428 43 H 7.557384 1.079922 9.796670 2.941685 8.488269 44 H 3.135850 8.551621 5.751296 8.774866 1.080504 45 H 9.162882 2.726989 11.317249 2.161990 9.694865 46 H 7.454470 4.031052 8.803273 2.146684 7.218444 47 H 10.968978 5.068216 13.169590 3.406310 11.139191 48 H 9.609793 5.890326 11.100702 3.406704 9.085744 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437947 32 H 6.805518 6.152507 8.075686 7.531523 8.391745 33 H 5.792522 4.971205 6.891899 6.215510 7.072664 34 H 7.002693 6.439283 8.235039 7.760547 8.567869 35 H 6.183710 4.662361 7.124139 5.845701 6.978168 36 H 7.651014 6.349348 8.708647 7.584871 8.678722 37 H 6.461442 5.534689 7.555072 6.775420 7.690737 38 H 6.961919 5.266975 7.824662 6.356905 7.560499 39 H 8.745060 6.945523 9.631527 8.025125 9.310918 40 H 11.157688 10.230717 12.393445 11.562686 12.577937 41 H 11.162474 9.422378 12.094539 10.502174 11.793668 42 H 9.287618 8.600452 10.443511 9.835922 10.691509 43 H 2.916142 4.304223 4.246814 5.302403 5.276912 44 H 9.947079 8.448356 10.720362 9.340790 10.442106 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398279 3.329256 0.000000 34 H 9.946552 2.562215 1.782545 0.000000 35 H 8.226753 3.061651 4.269408 4.699611 0.000000 36 H 9.963287 2.502437 4.747913 4.521920 1.777485 37 H 9.003341 2.488116 4.909121 4.831508 1.774753 38 H 8.740958 4.038715 2.567892 3.507068 3.450579 39 H 10.467908 4.300902 4.513772 4.670746 3.444591 40 H 13.942978 4.520699 6.127514 4.696286 6.453972 41 H 12.943889 5.785597 6.577218 6.217410 5.484796 42 H 12.000533 4.678437 3.636498 2.534681 6.707160 43 H 6.618982 5.166602 4.632104 5.206469 5.932545 44 H 11.472917 6.864986 4.778286 5.186482 7.124797 45 H 4.587358 6.825823 5.997113 7.006779 6.639119 46 H 4.600730 5.592537 4.467537 5.939351 3.822004 47 H 2.674336 8.951070 7.786655 9.075150 8.138853 48 H 2.673181 8.067944 6.701116 8.300400 6.074110 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801169 0.000000 39 H 3.095280 4.632511 2.390035 0.000000 40 H 4.975807 6.201104 5.988403 4.955787 0.000000 41 H 4.460373 6.230053 4.724912 2.501819 4.297649 42 H 6.205303 6.991506 4.582175 5.346294 4.212406 43 H 6.842732 5.655002 6.600574 8.272128 9.365265 44 H 7.148474 8.296884 3.768105 4.599094 6.604731 45 H 7.950751 6.661127 7.482047 9.248882 11.196671 46 H 5.533258 4.945390 4.345612 5.923611 9.468715 47 H 9.688928 8.460581 8.858956 10.691141 13.301306 48 H 7.840358 7.199173 6.449355 8.003738 11.902735 41 42 43 44 45 41 H 0.000000 42 H 6.127948 0.000000 43 H 10.431175 7.512992 0.000000 44 H 5.503111 4.168857 9.340959 0.000000 45 H 11.600626 9.310535 2.267150 10.392977 0.000000 46 H 8.400488 8.022363 4.774011 7.654925 4.295394 47 H 13.147678 11.271225 4.702814 11.667677 2.461278 48 H 10.446558 10.255545 6.322272 9.330371 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484617 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735534708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000002 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003002 -0.000002046 2 9 0.000000522 -0.000002441 -0.000000144 3 9 -0.000000313 0.000001276 0.000000607 4 8 -0.000000226 0.000001449 0.000000621 5 7 -0.000000003 -0.000001201 0.000003035 6 7 0.000000067 -0.000000057 -0.000001423 7 7 -0.000000302 0.000000173 0.000003907 8 7 -0.000000123 -0.000001373 0.000005172 9 7 -0.000000560 0.000002733 -0.000001063 10 6 -0.000000023 0.000000029 0.000000304 11 6 0.000000198 -0.000000317 -0.000001526 12 6 0.000000279 -0.000001411 0.000001516 13 6 -0.000000173 0.000000335 0.000000265 14 6 -0.000000041 0.000000938 -0.000002780 15 6 0.000000411 -0.000001279 -0.000001667 16 6 0.000000147 -0.000000874 0.000000210 17 6 -0.000000430 0.000001901 0.000000626 18 6 0.000000307 -0.000001068 -0.000001674 19 6 0.000000103 -0.000000603 0.000000186 20 6 -0.000000544 0.000002240 0.000000723 21 6 0.000000271 -0.000001919 0.000003977 22 6 0.000000743 -0.000002919 -0.000001969 23 6 -0.000000186 0.000000997 0.000000539 24 6 0.000000145 -0.000000316 -0.000001551 25 6 -0.000000286 0.000000208 0.000005385 26 6 0.000000452 -0.000001072 -0.000002033 27 6 -0.000000149 0.000001358 -0.000001211 28 6 0.000000052 -0.000000374 -0.000001800 29 6 -0.000000362 0.000002049 -0.000000844 30 6 -0.000000158 0.000001314 -0.000001413 31 6 -0.000000351 0.000002089 -0.000001173 32 1 0.000000377 -0.000001412 -0.000001862 33 1 0.000000202 -0.000001446 0.000001614 34 1 0.000000453 -0.000002604 0.000001012 35 1 -0.000000255 0.000002008 -0.000002393 36 1 -0.000000137 0.000001477 -0.000002704 37 1 0.000000101 0.000000665 -0.000004040 38 1 -0.000000483 0.000001547 0.000001879 39 1 -0.000000620 0.000002941 0.000000845 40 1 0.000000327 -0.000001607 0.000000082 41 1 -0.000000761 0.000003492 0.000000973 42 1 0.000000374 -0.000003152 0.000003437 43 1 0.000000896 -0.000003761 -0.000002039 44 1 -0.000000609 0.000001030 0.000006223 45 1 0.000000645 -0.000002365 -0.000002355 46 1 -0.000000308 0.000001941 -0.000000752 47 1 0.000000336 -0.000000985 -0.000002132 48 1 -0.000000666 0.000003368 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001707 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 0.000000041 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 16 17 18 69 DE= 2.64D-11 DEPred=-2.98D-11 R=-8.86D-01 Trust test=-8.86D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00266 0.00318 0.00463 0.00572 Eigenvalues --- 0.00863 0.00941 0.01321 0.01481 0.01493 Eigenvalues --- 0.01574 0.01843 0.01956 0.02087 0.02109 Eigenvalues --- 0.02149 0.02154 0.02186 0.02191 0.02196 Eigenvalues --- 0.02202 0.02212 0.02220 0.02236 0.02240 Eigenvalues --- 0.02273 0.02281 0.02291 0.02309 0.02486 Eigenvalues --- 0.02505 0.02692 0.02793 0.02912 0.04075 Eigenvalues --- 0.04881 0.05142 0.05295 0.05634 0.05691 Eigenvalues --- 0.05724 0.05825 0.06717 0.07003 0.07179 Eigenvalues --- 0.07796 0.08470 0.08726 0.09243 0.12367 Eigenvalues --- 0.14306 0.14998 0.15229 0.15960 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16030 0.16049 0.16100 0.16289 0.17241 Eigenvalues --- 0.17664 0.19973 0.20411 0.20848 0.22083 Eigenvalues --- 0.22480 0.22750 0.23117 0.23764 0.24089 Eigenvalues --- 0.24240 0.24448 0.24909 0.24996 0.25148 Eigenvalues --- 0.25452 0.25969 0.26309 0.26980 0.27936 Eigenvalues --- 0.28478 0.29226 0.29917 0.30899 0.31681 Eigenvalues --- 0.32574 0.33705 0.34094 0.34148 0.34560 Eigenvalues --- 0.34573 0.34635 0.34970 0.35005 0.35180 Eigenvalues --- 0.35472 0.35486 0.35541 0.35625 0.35667 Eigenvalues --- 0.35702 0.35794 0.35921 0.36290 0.36486 Eigenvalues --- 0.37097 0.40199 0.40852 0.42126 0.42669 Eigenvalues --- 0.42945 0.43421 0.44374 0.46070 0.46215 Eigenvalues --- 0.46517 0.46832 0.47324 0.47580 0.47677 Eigenvalues --- 0.48092 0.49472 0.49834 0.50491 0.52263 Eigenvalues --- 0.52908 0.53323 0.55215 0.56538 0.60570 Eigenvalues --- 0.63527 0.66042 1.30293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.60036671D-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: 0.52681 0.47319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64723 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 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-2.94488 D43 1.25788 0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 0.00000 0.00000 -0.00000 -0.00000 -0.85338 D45 -0.83209 0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 -0.00000 -0.00000 -2.91251 D47 1.25940 -0.00000 0.00000 -0.00000 -0.00000 1.25940 D48 -3.04262 -0.00000 -0.00000 -0.00000 -0.00000 -3.04262 D49 0.10022 -0.00000 -0.00000 -0.00000 -0.00000 0.10022 D50 1.18225 -0.00000 -0.00000 -0.00000 -0.00000 1.18224 D51 -1.95809 -0.00000 -0.00000 -0.00000 -0.00000 -1.95809 D52 -0.93656 0.00000 -0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 0.00000 -0.00000 -0.00000 -0.00000 2.20628 D54 1.10613 -0.00000 -0.00000 0.00000 -0.00000 1.10613 D55 -0.99501 -0.00000 -0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 -0.00000 -0.00000 0.00000 -0.00000 -3.08734 D57 -1.06298 0.00000 -0.00000 0.00000 -0.00000 -1.06298 D58 3.11906 0.00000 -0.00000 0.00000 -0.00000 3.11906 D59 1.02673 0.00000 -0.00000 0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 -0.00000 0.00000 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0.00000 -0.00400 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D86 -3.12662 -0.00000 -0.00000 -0.00000 -0.00000 -3.12663 D87 3.13889 -0.00000 0.00000 -0.00000 0.00000 3.13889 D88 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95701 -0.00000 -0.00004 -0.00000 -0.00004 -2.95705 D90 0.18466 -0.00000 -0.00004 -0.00000 -0.00004 0.18461 D91 0.19275 -0.00000 -0.00004 -0.00000 -0.00005 0.19271 D92 -2.94877 -0.00000 -0.00005 -0.00000 -0.00005 -2.94881 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 0.00000 0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 -0.00000 -0.00000 -3.12056 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12435 0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 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=-1.998744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550709 2.613051 2 9 0 -3.555454 -0.924269 1.740461 3 9 0 -6.938805 -0.986713 -1.491114 4 8 0 -0.783507 0.306796 -1.221882 5 7 0 -2.203773 2.004652 0.784463 6 7 0 1.569202 -1.036960 0.238669 7 7 0 -1.994662 2.742596 -0.325339 8 7 0 -3.829709 3.466302 0.764784 9 7 0 8.696813 0.780432 -1.731131 10 6 0 -1.506663 -0.179504 -0.116721 11 6 0 -0.867569 -1.537874 0.290950 12 6 0 -1.387729 0.834063 1.046890 13 6 0 -2.976278 -0.397518 -0.489787 14 6 0 -0.783457 -2.491141 -0.903799 15 6 0 0.498718 -1.349547 0.899594 16 6 0 -3.934628 -0.764325 0.453206 17 6 0 -3.420333 -0.237605 -1.803041 18 6 0 2.669095 -0.932665 1.066652 19 6 0 -5.270064 -0.968419 0.153004 20 6 0 -4.752106 -0.433383 -2.158053 21 6 0 -3.306592 2.438596 1.412913 22 6 0 2.416189 -1.173745 2.389665 23 6 0 -5.651869 -0.795520 -1.168818 24 6 0 3.973880 -0.574162 0.479471 25 6 0 -2.993487 3.608018 -0.292618 26 6 0 5.158067 -0.666440 1.223117 27 6 0 4.034244 -0.131944 -0.848384 28 6 0 6.375320 -0.316899 0.660569 29 6 0 5.247053 0.218605 -1.422305 30 6 0 6.420952 0.127802 -0.666378 31 6 0 7.681611 0.489294 -1.256083 32 1 0 -1.519501 -1.969442 1.057610 33 1 0 -0.343395 1.144271 1.131713 34 1 0 -1.718774 0.407367 1.993555 35 1 0 -0.125091 -2.073259 -1.666091 36 1 0 -1.773501 -2.650982 -1.336796 37 1 0 -0.383541 -3.455395 -0.583201 38 1 0 -1.026490 1.241675 -1.341741 39 1 0 -2.695118 0.039236 -2.559146 40 1 0 -5.980298 -1.248876 0.920537 41 1 0 -5.093712 -0.310259 -3.178580 42 1 0 -3.674645 1.985546 2.322992 43 1 0 3.095481 -1.143396 3.228636 44 1 0 -3.115049 4.364792 -1.054198 45 1 0 5.135342 -1.025044 2.246365 46 1 0 3.117373 -0.064732 -1.421878 47 1 0 7.289537 -0.391506 1.238420 48 1 0 5.290712 0.563008 -2.449425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740719 4.679107 0.000000 4 O 4.531302 4.239657 6.295503 0.000000 5 N 4.975471 3.364454 6.045416 2.987523 0.000000 6 N 2.561247 5.341365 8.682216 3.078007 4.876950 7 N 5.885806 4.488819 6.301693 2.864229 1.349055 8 N 7.044986 4.506026 5.880893 4.817538 2.186429 9 N 9.345260 12.848190 15.736993 9.505794 11.253875 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569782 2.876075 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138981 6.363691 2.815960 5.007962 15 C 1.744572 4.162238 7.820735 2.981314 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260918 9.942678 4.323669 5.696693 19 C 6.536526 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820160 3.387932 5.775733 4.225243 1.341441 22 C 1.715290 6.012007 10.129726 5.047111 5.832918 23 C 7.480431 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642221 11.096851 5.128686 6.701247 25 C 7.009109 4.999084 6.173612 4.079903 2.086752 26 C 4.698521 8.732672 12.401772 6.498269 7.843713 27 C 4.972870 8.058126 11.025041 4.852083 6.792944 28 C 6.073786 10.007763 13.503493 7.428419 8.888520 29 C 6.290299 9.423023 12.245516 6.034533 7.973368 30 C 6.755977 10.316414 13.431510 7.228060 8.945021 31 C 8.189678 11.715335 14.696613 8.467154 10.206908 32 H 2.789425 2.388258 6.068823 3.304396 4.041814 33 H 3.266488 3.868689 7.410786 2.536626 2.078904 34 H 3.217346 2.282697 6.429239 3.350206 2.061176 35 H 4.400413 4.969121 6.902021 2.509082 5.191868 36 H 4.818655 3.953025 5.428994 3.121177 5.134180 37 H 3.891856 4.676220 7.063299 3.836922 5.915731 38 H 5.159605 4.537283 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909476 40 H 6.953979 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677667 2.969945 5.834079 4.872680 2.128590 43 H 2.451438 6.818916 11.089973 6.079204 6.630708 44 H 7.964981 5.998187 6.591709 4.683113 3.127517 45 H 4.424201 8.706091 12.639433 6.988226 8.073341 46 H 4.904724 7.434097 10.098592 3.923632 6.120856 47 H 6.774718 10.869669 14.500012 8.468456 9.801560 48 H 7.116436 9.900596 12.364510 6.202310 8.288769 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614844 10.960564 13.052097 0.000000 10 C 3.212862 2.969904 4.411972 10.374908 0.000000 11 C 2.488273 4.469068 5.834430 10.046927 1.555573 12 C 3.591294 2.427730 3.601601 10.460318 1.547726 13 C 4.647679 3.294074 4.151072 11.797862 1.531821 14 C 2.992471 5.403113 6.896010 10.062961 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082658 4.243382 12.911657 2.561610 17 C 5.450047 3.619080 4.525510 12.160049 2.551310 18 C 1.380651 6.098837 7.853438 6.862628 4.405063 19 C 6.840146 4.972796 4.702728 14.201482 3.854650 20 C 6.787306 4.587939 4.959973 13.510330 3.842446 21 C 6.101779 2.198885 1.322839 12.518635 3.526184 22 C 2.315790 6.493426 7.948680 7.761829 4.760174 23 C 7.360923 5.157992 5.022172 14.445916 4.320777 24 C 2.460619 6.875470 8.792199 5.387743 5.526984 25 C 6.532704 1.321998 1.355525 12.113119 4.072703 26 C 3.739836 8.073460 9.903016 4.831536 6.815489 27 C 2.842036 6.699571 8.797240 4.832310 5.589207 28 C 4.878038 8.965998 10.884212 3.509087 7.921408 29 C 4.226329 7.747018 9.885266 3.508827 6.890262 30 C 5.071021 8.819071 10.875195 2.595990 7.952587 31 C 6.474973 9.978673 12.060555 1.158044 9.282770 32 H 3.328705 4.933723 5.913554 10.941296 2.140817 33 H 3.035346 2.721088 4.204859 9.489658 2.159667 34 H 3.997061 3.302526 3.914461 11.067832 2.200609 35 H 2.751846 5.337168 7.093665 9.272204 2.809910 36 H 4.032471 5.492052 6.787178 11.025315 2.769113 37 H 3.215199 6.409157 7.848760 10.085276 3.494348 38 H 3.798354 2.055041 4.152644 9.742021 1.936747 39 H 5.212523 3.576127 4.907197 11.446007 2.725015 40 H 7.583193 5.776621 5.184805 15.052143 4.715175 41 H 7.523305 5.202405 5.604484 13.909108 4.717944 42 H 6.401396 3.226317 2.155155 13.074447 3.916604 43 H 3.358685 7.324017 8.676298 7.724980 5.770636 44 H 7.265855 2.101910 2.150981 12.362279 4.910845 45 H 4.092474 8.464380 10.136045 5.635982 7.100376 46 H 2.469712 5.934339 8.093925 5.651556 4.806070 47 H 5.842802 9.922917 11.778991 3.488853 8.902499 48 H 4.861624 7.895506 10.096650 3.487798 7.224759 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840994 4.494029 17 C 3.548535 3.660882 1.395490 3.583319 4.888723 18 C 3.670965 4.424877 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854396 5.829366 20 C 4.723044 4.816339 2.436794 4.643027 6.144894 21 C 4.797911 2.527950 3.431168 6.002972 5.393877 22 C 3.914111 4.506011 6.162181 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162054 6.512680 24 C 4.940031 5.572424 7.019641 5.312297 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180155 26 C 6.159271 6.717887 8.317086 6.569248 4.720258 27 C 5.225178 5.824347 7.024709 5.364617 4.127702 28 C 7.354375 7.857409 9.422430 7.643472 5.971427 29 C 6.588555 7.106056 8.298937 6.631638 5.513347 30 C 7.537472 8.025558 9.413558 7.669338 6.301404 31 C 8.921390 9.363519 10.722138 8.981341 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897610 4.203669 3.033277 35 H 2.160537 4.172175 3.510137 1.090486 2.737816 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766268 3.750237 39 H 3.735004 3.917207 2.133553 3.577349 4.908379 40 H 5.159448 5.044433 3.426071 5.646112 6.479832 41 H 5.604013 5.735711 3.423558 5.339398 6.999064 42 H 4.941999 2.860827 3.752124 6.229917 5.528640 43 H 4.948877 5.363724 7.158859 5.825771 3.494298 44 H 6.457713 4.456933 4.797647 7.243119 7.037776 45 H 6.334160 6.888067 8.583629 6.863320 4.839150 46 H 4.580795 5.215226 6.173501 4.623023 3.727913 47 H 8.291576 8.765480 10.410268 8.612247 6.866430 48 H 7.060297 7.543160 8.550200 6.972254 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402083 4.185373 6.869799 4.129207 4.805161 22 C 6.652095 7.247077 1.368373 8.007703 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910837 7.745806 1.475049 9.258106 9.116973 25 C 4.534245 4.153600 7.384460 5.130805 4.785970 26 C 9.125757 9.106617 2.508054 10.487242 10.473689 27 C 8.099194 7.516199 2.484380 9.395351 8.888534 28 C 10.321735 10.101013 3.778911 11.674634 11.479452 29 C 9.422682 8.687730 3.763800 10.700485 10.047367 30 C 10.454061 9.913446 4.266663 11.770852 11.286153 31 C 11.808058 11.139152 5.704593 13.109400 12.500489 32 H 2.765944 3.846523 4.315012 3.985860 4.811414 33 H 4.123113 4.471007 3.659645 5.449165 5.722612 34 H 2.942031 4.210158 4.680623 4.229903 5.209973 35 H 4.551626 3.774519 4.071403 5.567811 4.933608 36 H 3.381427 2.958686 5.335339 4.156498 3.803196 37 H 4.574518 4.589584 4.290078 5.532193 5.540494 38 H 3.962718 2.851588 4.917872 5.012654 4.165622 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335488 4.693742 7.094884 3.997514 5.204988 43 H 7.567638 8.282153 2.213682 8.914734 9.544903 44 H 5.408495 4.672904 8.125108 5.877463 5.188539 45 H 9.249202 9.498280 2.735440 10.614040 10.840231 46 H 7.330490 6.551089 2.673395 8.581725 7.912431 47 H 11.257772 11.134428 4.655195 12.619609 12.511553 48 H 9.761864 8.771608 4.633866 10.983984 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756592 8.826065 0.000000 24 C 7.934311 2.536680 9.768362 0.000000 25 C 2.091511 7.702239 5.217842 8.162779 0.000000 26 C 9.018188 3.022596 11.072160 1.401364 9.328251 27 C 8.099938 3.766751 9.714103 1.400856 7.980300 28 C 10.094463 4.404393 12.174933 2.421961 10.202356 29 C 9.280714 4.948085 10.948936 2.422024 8.981692 30 C 10.212166 5.203033 12.118497 2.791753 10.044066 31 C 11.474490 6.616785 13.395524 4.229699 11.162994 32 H 4.769773 4.230504 4.838547 5.697218 5.924847 33 H 3.245748 3.817192 6.102059 4.692260 3.888669 34 H 2.642764 4.444631 5.188138 5.971781 4.134688 35 H 6.321317 4.869948 5.694310 4.863363 6.510839 36 H 5.984569 5.798470 4.302638 6.375296 6.461714 37 H 6.875160 4.677858 5.930696 5.330844 7.535785 38 H 3.770889 5.622249 5.057094 5.622969 3.251048 39 H 4.680606 7.217168 3.372270 7.354249 4.238204 40 H 4.581331 8.524376 2.163054 9.986763 5.829426 41 H 5.641969 9.388801 2.141532 9.781217 5.300247 42 H 1.081185 6.861765 4.882262 8.273488 3.152428 43 H 7.557384 1.079922 9.796671 2.941687 8.488268 44 H 3.135850 8.551619 5.751297 8.774869 1.080504 45 H 9.162843 2.726983 11.317247 2.161991 9.694821 46 H 7.454529 4.031058 8.803277 2.146684 7.218512 47 H 10.968950 5.068213 13.169586 3.406310 11.139158 48 H 9.609845 5.890330 11.100705 3.406705 9.085805 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152503 8.075688 7.531519 8.391744 33 H 5.792505 4.971240 6.891889 6.215543 7.072675 34 H 7.002684 6.439308 8.235033 7.760572 8.567879 35 H 6.183723 4.662340 7.124148 5.845682 6.978165 36 H 7.651026 6.349330 8.708656 7.584854 8.678719 37 H 6.461461 5.534661 7.555086 6.775394 7.690732 38 H 6.961906 5.266997 7.824652 6.356925 7.560504 39 H 8.745056 6.945525 9.631523 8.025127 9.310916 40 H 11.157686 10.230722 12.393444 11.562691 12.577939 41 H 11.162472 9.422377 12.094536 10.502172 11.793666 42 H 9.287602 8.600485 10.443500 9.835955 10.691521 43 H 2.916137 4.304231 4.246812 5.302411 5.276916 44 H 9.947055 8.448395 10.720343 9.340830 10.442117 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398291 3.329254 0.000000 34 H 9.946563 2.562211 1.782545 0.000000 35 H 8.226749 3.061651 4.269410 4.699611 0.000000 36 H 9.963283 2.502437 4.747914 4.521917 1.777485 37 H 9.003334 2.488116 4.909122 4.831507 1.774753 38 H 8.740964 4.038715 2.567894 3.507068 3.450581 39 H 10.467905 4.300905 4.513772 4.670744 3.444592 40 H 13.942980 4.520698 6.127514 4.696286 6.453968 41 H 12.943886 5.785600 6.577218 6.217409 5.484795 42 H 12.000546 4.678436 3.636497 2.534680 6.707161 43 H 6.618986 5.166602 4.632104 5.206472 5.932545 44 H 11.472930 6.864986 4.778287 5.186482 7.124799 45 H 4.587358 6.825831 5.997078 7.006756 6.639144 46 H 4.600729 5.592529 4.467598 5.939392 3.821962 47 H 2.674336 8.951074 7.786633 9.075136 8.138869 48 H 2.673181 8.067937 6.701163 8.300434 6.074080 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095285 4.632515 2.390032 0.000000 40 H 4.975801 6.201100 5.988402 4.955787 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297649 42 H 6.205303 6.991506 4.582175 5.346294 4.212411 43 H 6.842732 5.655002 6.600573 8.272127 9.365267 44 H 7.148476 8.296886 3.768106 4.599092 6.604734 45 H 7.950776 6.661165 7.482025 9.248877 11.196668 46 H 5.533225 4.945339 4.345655 5.923617 9.468723 47 H 9.688944 8.460606 8.858940 10.691135 13.301303 48 H 7.840331 7.199133 6.449387 8.003741 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127949 0.000000 43 H 10.431176 7.512994 0.000000 44 H 5.503110 4.168857 9.340958 0.000000 45 H 11.600625 9.310499 2.267134 10.392931 0.000000 46 H 8.400488 8.022418 4.774021 7.654995 4.295394 47 H 13.147674 11.271200 4.702808 11.667642 2.461276 48 H 10.446556 10.255594 6.322281 9.330437 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733398819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3155 2878. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 4.61D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000791 -0.000003190 -0.000001967 2 9 0.000000493 -0.000002421 -0.000000153 3 9 -0.000000313 0.000001275 0.000000605 4 8 -0.000000319 0.000001430 0.000000675 5 7 0.000000057 -0.000001129 0.000003124 6 7 0.000000170 -0.000000202 -0.000001551 7 7 -0.000000293 0.000000221 0.000004028 8 7 -0.000000075 -0.000001231 0.000005297 9 7 -0.000000517 0.000002744 -0.000001071 10 6 -0.000000069 -0.000000007 0.000000230 11 6 0.000000166 -0.000000431 -0.000001574 12 6 0.000000193 -0.000001379 0.000001480 13 6 -0.000000127 0.000000330 0.000000353 14 6 -0.000000039 0.000001026 -0.000002731 15 6 0.000000307 -0.000001072 -0.000001667 16 6 0.000000206 -0.000000857 0.000000081 17 6 -0.000000379 0.000001914 0.000000731 18 6 0.000000336 -0.000001140 -0.000001656 19 6 0.000000142 -0.000000608 0.000000264 20 6 -0.000000492 0.000002266 0.000000719 21 6 0.000000187 -0.000002043 0.000003873 22 6 0.000000664 -0.000002735 -0.000001967 23 6 -0.000000253 0.000000982 0.000000532 24 6 0.000000153 -0.000000315 -0.000001582 25 6 -0.000000366 0.000000120 0.000005210 26 6 0.000000330 -0.000001120 -0.000002013 27 6 -0.000000186 0.000001317 -0.000001033 28 6 0.000000177 -0.000000382 -0.000001786 29 6 -0.000000464 0.000002119 -0.000000962 30 6 -0.000000270 0.000001243 -0.000001259 31 6 -0.000000171 0.000002144 -0.000001274 32 1 0.000000413 -0.000001425 -0.000001923 33 1 0.000000190 -0.000001440 0.000001590 34 1 0.000000463 -0.000002586 0.000001034 35 1 -0.000000254 0.000002008 -0.000002402 36 1 -0.000000132 0.000001480 -0.000002699 37 1 0.000000115 0.000000657 -0.000004028 38 1 -0.000000430 0.000001527 0.000001872 39 1 -0.000000643 0.000002907 0.000000813 40 1 0.000000308 -0.000001599 0.000000052 41 1 -0.000000768 0.000003482 0.000000976 42 1 0.000000421 -0.000003141 0.000003440 43 1 0.000000868 -0.000003740 -0.000002053 44 1 -0.000000595 0.000001036 0.000006218 45 1 0.000000639 -0.000002394 -0.000002409 46 1 -0.000000341 0.000001968 -0.000000740 47 1 0.000000345 -0.000001000 -0.000002181 48 1 -0.000000637 0.000003393 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001708 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 0.000000021 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 16 17 18 70 DE= -6.37D-12 DEPred=-2.00D-11 R= 3.19D-01 Trust test= 3.19D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00258 0.00346 0.00476 0.00574 Eigenvalues --- 0.00870 0.00939 0.01299 0.01465 0.01496 Eigenvalues --- 0.01581 0.01843 0.01958 0.02087 0.02109 Eigenvalues --- 0.02149 0.02154 0.02187 0.02191 0.02196 Eigenvalues --- 0.02203 0.02212 0.02220 0.02235 0.02239 Eigenvalues --- 0.02273 0.02282 0.02291 0.02309 0.02485 Eigenvalues --- 0.02503 0.02686 0.02790 0.02915 0.04075 Eigenvalues --- 0.04879 0.05150 0.05295 0.05634 0.05693 Eigenvalues --- 0.05724 0.05833 0.06704 0.06942 0.07137 Eigenvalues --- 0.07775 0.08448 0.08722 0.09242 0.12360 Eigenvalues --- 0.14114 0.14979 0.15323 0.15957 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16027 0.16051 0.16100 0.16286 0.17253 Eigenvalues --- 0.17591 0.19873 0.20448 0.20830 0.22083 Eigenvalues --- 0.22461 0.22751 0.23117 0.23771 0.24077 Eigenvalues --- 0.24231 0.24453 0.24909 0.24997 0.25146 Eigenvalues --- 0.25432 0.25968 0.26307 0.26949 0.27947 Eigenvalues --- 0.28415 0.29219 0.29907 0.30943 0.31625 Eigenvalues --- 0.32587 0.33699 0.34082 0.34168 0.34558 Eigenvalues --- 0.34573 0.34640 0.34970 0.35009 0.35135 Eigenvalues --- 0.35473 0.35485 0.35535 0.35622 0.35665 Eigenvalues --- 0.35701 0.35794 0.35923 0.36296 0.36493 Eigenvalues --- 0.37036 0.40220 0.40716 0.42132 0.42583 Eigenvalues --- 0.42898 0.43404 0.44337 0.46052 0.46131 Eigenvalues --- 0.46554 0.46820 0.47307 0.47589 0.47683 Eigenvalues --- 0.48083 0.49443 0.49794 0.50353 0.52273 Eigenvalues --- 0.52907 0.53313 0.55239 0.56541 0.60514 Eigenvalues --- 0.63567 0.65994 1.30350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-7.08710055D-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= 1.49345360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64723 0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 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0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11792 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 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-0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.135521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550706 2.613056 2 9 0 -3.555454 -0.924261 1.740465 3 9 0 -6.938805 -0.986718 -1.491111 4 8 0 -0.783506 0.306790 -1.221883 5 7 0 -2.203772 2.004656 0.784455 6 7 0 1.569202 -1.036959 0.238673 7 7 0 -1.994658 2.742596 -0.325349 8 7 0 -3.829713 3.466300 0.764763 9 7 0 8.696811 0.780438 -1.731130 10 6 0 -1.506662 -0.179505 -0.116720 11 6 0 -0.867569 -1.537873 0.290957 12 6 0 -1.387728 0.834068 1.046887 13 6 0 -2.976277 -0.397520 -0.489785 14 6 0 -0.783458 -2.491146 -0.903788 15 6 0 0.498718 -1.349545 0.899599 16 6 0 -3.934627 -0.764322 0.453209 17 6 0 -3.420332 -0.237613 -1.803039 18 6 0 2.669096 -0.932664 1.066654 19 6 0 -5.270064 -0.968417 0.153008 20 6 0 -4.752105 -0.433392 -2.158051 21 6 0 -3.306595 2.438598 1.412898 22 6 0 2.416192 -1.173743 2.389668 23 6 0 -5.651869 -0.795524 -1.168815 24 6 0 3.973880 -0.574161 0.479472 25 6 0 -2.993486 3.608015 -0.292636 26 6 0 5.158073 -0.666481 1.223104 27 6 0 4.034237 -0.131900 -0.848368 28 6 0 6.375325 -0.316939 0.660555 29 6 0 5.247045 0.218651 -1.422289 30 6 0 6.420951 0.127806 -0.666377 31 6 0 7.681610 0.489299 -1.256082 32 1 0 -1.519501 -1.969438 1.057618 33 1 0 -0.343394 1.144276 1.131708 34 1 0 -1.718773 0.407376 1.993554 35 1 0 -0.125092 -2.073267 -1.666083 36 1 0 -1.773502 -2.650987 -1.336785 37 1 0 -0.383543 -3.455399 -0.583186 38 1 0 -1.026488 1.241669 -1.341746 39 1 0 -2.695117 0.039225 -2.559146 40 1 0 -5.980298 -1.248871 0.920542 41 1 0 -5.093711 -0.310272 -3.178579 42 1 0 -3.674651 1.985550 2.322976 43 1 0 3.095485 -1.143391 3.228638 44 1 0 -3.115047 4.364786 -1.054219 45 1 0 5.135352 -1.025122 2.246340 46 1 0 3.117361 -0.064656 -1.421851 47 1 0 7.289547 -0.391579 1.238395 48 1 0 5.290700 0.563088 -2.449399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531304 4.239656 6.295503 0.000000 5 N 4.975477 3.364454 6.045416 2.987523 0.000000 6 N 2.561247 5.341365 8.682215 3.078006 4.876949 7 N 5.885811 4.488820 6.301696 2.864230 1.349055 8 N 7.044993 4.506022 5.880883 4.817534 2.186429 9 N 9.345259 12.848189 15.736992 9.505792 11.253869 10 C 3.802595 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569787 2.876075 6.369549 2.406330 1.450887 13 C 4.990080 2.363666 4.129338 2.416664 2.826818 14 C 3.953245 4.138981 6.363690 2.815960 5.007962 15 C 1.744572 4.162239 7.820735 2.981314 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219567 3.611948 3.610832 2.754445 3.633581 18 C 2.535022 6.260919 9.942678 4.323669 5.696694 19 C 6.536529 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593084 21 C 5.820167 3.387927 5.775725 4.225240 1.341441 22 C 1.715290 6.012009 10.129728 5.047112 5.832923 23 C 7.480433 3.588236 1.340386 4.991880 4.852385 24 C 3.981068 7.642221 11.096851 5.128685 6.701246 25 C 7.009115 4.999082 6.173609 4.079902 2.086752 26 C 4.698521 8.732677 12.401772 6.498275 7.843733 27 C 4.972868 8.058120 11.025039 4.852073 6.792918 28 C 6.073786 10.007768 13.503493 7.428423 8.888535 29 C 6.290297 9.423017 12.245513 6.034524 7.973343 30 C 6.755976 10.316413 13.431509 7.228058 8.945016 31 C 8.189677 11.715334 14.696612 8.467152 10.206903 32 H 2.789424 2.388258 6.068823 3.304396 4.041815 33 H 3.266494 3.868689 7.410786 2.536626 2.078904 34 H 3.217352 2.282697 6.429239 3.350206 2.061176 35 H 4.400412 4.969121 6.902020 2.509082 5.191868 36 H 4.818654 3.953024 5.428993 3.121177 5.134180 37 H 3.891853 4.676220 7.063297 3.836922 5.915731 38 H 5.159608 4.537283 6.320088 0.973348 2.547327 39 H 6.418901 4.489447 4.494680 2.348216 3.909476 40 H 6.953982 2.580216 2.608357 5.832385 4.986593 41 H 8.325987 5.190396 2.590270 4.773604 5.423677 42 H 5.677675 2.969937 5.834067 4.872677 2.128590 43 H 2.451439 6.818919 11.089975 6.079205 6.630713 44 H 7.964987 5.998186 6.591707 4.683111 3.127517 45 H 4.424202 8.706101 12.639433 6.988236 8.073376 46 H 4.904721 7.434085 10.098588 3.923611 6.120808 47 H 6.774719 10.869676 14.500013 8.468463 9.801587 48 H 7.116434 9.900586 12.364506 6.202295 8.288730 6 7 8 9 10 6 N 0.000000 7 N 5.225347 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614845 10.960556 13.052092 0.000000 10 C 3.212861 2.969905 4.411969 10.374906 0.000000 11 C 2.488273 4.469069 5.834427 10.046928 1.555573 12 C 3.591293 2.427730 3.601601 10.460314 1.547726 13 C 4.647678 3.294077 4.151065 11.797860 1.531821 14 C 2.992471 5.403114 6.896005 10.062964 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514752 4.082660 4.243376 12.911656 2.561610 17 C 5.450045 3.619083 4.525502 12.160047 2.551309 18 C 1.380651 6.098837 7.853441 6.862628 4.405063 19 C 6.840146 4.972799 4.702720 14.201481 3.854650 20 C 6.787305 4.587942 4.959964 13.510329 3.842446 21 C 6.101778 2.198885 1.322839 12.518632 3.526181 22 C 2.315790 6.493429 7.948687 7.761828 4.760176 23 C 7.360922 5.157995 5.022163 14.445915 4.320777 24 C 2.460619 6.875468 8.792200 5.387743 5.526984 25 C 6.532702 1.321998 1.355526 12.113113 4.072701 26 C 3.739833 8.073479 9.903042 4.831536 6.815495 27 C 2.842039 6.699541 8.797212 4.832310 5.589199 28 C 4.878036 8.966012 10.884234 3.509087 7.921412 29 C 4.226332 7.746989 9.885239 3.508827 6.890254 30 C 5.071021 8.819064 10.875192 2.595990 7.952585 31 C 6.474974 9.978666 12.060551 1.158044 9.282769 32 H 3.328705 4.933724 5.913551 10.941296 2.140817 33 H 3.035346 2.721087 4.204861 9.489653 2.159667 34 H 3.997061 3.302526 3.914461 11.067829 2.200609 35 H 2.751846 5.337169 7.093661 9.272208 2.809910 36 H 4.032471 5.492054 6.787172 11.025318 2.769113 37 H 3.215201 6.409158 7.848755 10.085282 3.494348 38 H 3.798352 2.055041 4.152641 9.742017 1.936747 39 H 5.212521 3.576130 4.907191 11.446005 2.725015 40 H 7.583192 5.776623 5.184797 15.052142 4.715175 41 H 7.523303 5.202409 5.604474 13.909107 4.717944 42 H 6.401396 3.226317 2.155155 13.074445 3.916600 43 H 3.358685 7.324020 8.676306 7.724977 5.770638 44 H 7.265852 2.101910 2.150981 12.362271 4.910844 45 H 4.092468 8.464415 10.136090 5.635983 7.100386 46 H 2.469718 5.934284 8.093872 5.651557 4.806054 47 H 5.842800 9.922944 11.779027 3.488852 8.902506 48 H 4.861628 7.895460 10.096603 3.487799 7.224747 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548534 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424879 5.880402 4.269852 2.216356 19 C 4.441314 4.372700 2.449605 4.854395 5.829366 20 C 4.723044 4.816339 2.436794 4.643026 6.144893 21 C 4.797908 2.527950 3.431162 6.002968 5.393877 22 C 3.914111 4.506015 6.162183 4.777045 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572424 7.019640 5.312298 3.585314 25 C 5.598238 3.473840 4.010420 6.515941 6.180155 26 C 6.159268 6.717902 8.317089 6.569236 4.720256 27 C 5.225181 5.824327 7.024702 5.364634 4.127704 28 C 7.354373 7.857421 9.422433 7.643463 5.971426 29 C 6.588558 7.106038 8.298931 6.631652 5.513349 30 C 7.537473 8.025555 9.413557 7.669340 6.301403 31 C 8.921391 9.363515 10.722137 8.981344 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721651 1.089879 2.897611 4.203670 3.033278 35 H 2.160537 4.172175 3.510137 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766268 3.750237 39 H 3.735004 3.917207 2.133553 3.577348 4.908379 40 H 5.159448 5.044433 3.426071 5.646112 6.479833 41 H 5.604013 5.735712 3.423558 5.339397 6.999064 42 H 4.941996 2.860827 3.752116 6.229912 5.528640 43 H 4.948877 5.363728 7.158861 5.825769 3.494298 44 H 6.457712 4.456933 4.797645 7.243117 7.037776 45 H 6.334153 6.888094 8.583635 6.863297 4.839146 46 H 4.580802 5.215189 6.173490 4.623054 3.727917 47 H 8.291572 8.765500 10.410273 8.612232 6.866428 48 H 7.060302 7.543132 8.550191 6.972277 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402076 4.185366 6.869802 4.129199 4.805153 22 C 6.652097 7.247078 1.368373 8.007705 8.521406 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910837 7.745805 1.475049 9.258106 9.116972 25 C 4.534243 4.153597 7.384462 5.130803 4.785967 26 C 9.125760 9.106618 2.508054 10.487245 10.473689 27 C 8.099189 7.516194 2.484380 9.395346 8.888531 28 C 10.321738 10.101014 3.778911 11.674636 11.479452 29 C 9.422677 8.687726 3.763800 10.700480 10.047364 30 C 10.454060 9.913444 4.266663 11.770851 11.286152 31 C 11.808057 11.139151 5.704593 13.109398 12.500487 32 H 2.765944 3.846523 4.315012 3.985860 4.811414 33 H 4.123113 4.471007 3.659646 5.449165 5.722612 34 H 2.942032 4.210159 4.680625 4.229904 5.209974 35 H 4.551625 3.774518 4.071402 5.567811 4.933607 36 H 3.381426 2.958685 5.335338 4.156497 3.803194 37 H 4.574517 4.589583 4.290078 5.532192 5.540493 38 H 3.962719 2.851588 4.917872 5.012655 4.165622 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153592 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335478 4.693734 7.094888 3.997503 5.204978 43 H 7.567640 8.282155 2.213682 8.914736 9.544904 44 H 5.408494 4.672902 8.125109 5.877462 5.188537 45 H 9.249209 9.498283 2.735439 10.614044 10.840232 46 H 7.330479 6.551080 2.673395 8.581717 7.912425 47 H 11.257777 11.134430 4.655195 12.619613 12.511554 48 H 9.761855 8.771601 4.633866 10.983978 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756584 8.826066 0.000000 24 C 7.934313 2.536679 9.768362 0.000000 25 C 2.091511 7.702245 5.217839 8.162778 0.000000 26 C 9.018211 3.022598 11.072161 1.401364 9.328274 27 C 8.099914 3.766748 9.714099 1.400856 7.980269 28 C 10.094483 4.404394 12.174934 2.421960 10.202375 29 C 9.280690 4.948082 10.948932 2.422023 8.981662 30 C 10.212164 5.203031 12.118496 2.791753 10.044061 31 C 11.474488 6.616784 13.395523 4.229699 11.162988 32 H 4.769770 4.230504 4.838547 5.697218 5.924846 33 H 3.245750 3.817197 6.102059 4.692259 3.888669 34 H 2.642764 4.444635 5.188139 5.971781 4.134688 35 H 6.321313 4.869947 5.694309 4.863363 6.510837 36 H 5.984564 5.798468 4.302637 6.375296 6.461711 37 H 6.875156 4.677855 5.930695 5.330845 7.535783 38 H 3.770886 5.622251 5.057094 5.622967 3.251046 39 H 4.680601 7.217169 3.372270 7.354248 4.238202 40 H 4.581324 8.524378 2.163054 9.986764 5.829424 41 H 5.641961 9.388801 2.141532 9.781216 5.300244 42 H 1.081185 6.861773 4.882250 8.273491 3.152428 43 H 7.557393 1.079922 9.796673 2.941686 8.488274 44 H 3.135850 8.551624 5.751295 8.774868 1.080504 45 H 9.162884 2.726988 11.317249 2.161991 9.694863 46 H 7.454482 4.031054 8.803271 2.146684 7.218455 47 H 10.968983 5.068215 13.169589 3.406310 11.139191 48 H 9.609805 5.890327 11.100700 3.406705 9.085755 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805518 6.152507 8.075686 7.531522 8.391744 33 H 5.792524 4.971215 6.891903 6.215520 7.072672 34 H 7.002698 6.439291 8.235044 7.760556 8.567876 35 H 6.183710 4.662358 7.124139 5.845698 6.978167 36 H 7.651015 6.349345 8.708647 7.584868 8.678721 37 H 6.461443 5.534685 7.555073 6.775416 7.690735 38 H 6.961917 5.266978 7.824660 6.356908 7.560500 39 H 8.745057 6.945520 9.631524 8.025122 9.310914 40 H 11.157689 10.230718 12.393447 11.562687 12.577938 41 H 11.162471 9.422374 12.094535 10.502169 11.793664 42 H 9.287625 8.600463 10.443520 9.835934 10.691520 43 H 2.916142 4.304225 4.246814 5.302405 5.276913 44 H 9.947078 8.448363 10.720362 9.340798 10.442111 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398287 3.329254 0.000000 34 H 9.946560 2.562212 1.782545 0.000000 35 H 8.226752 3.061651 4.269411 4.699612 0.000000 36 H 9.963286 2.502437 4.747914 4.521918 1.777485 37 H 9.003339 2.488116 4.909122 4.831507 1.774753 38 H 8.740960 4.038715 2.567893 3.507069 3.450581 39 H 10.467904 4.300905 4.513772 4.670745 3.444591 40 H 13.942979 4.520699 6.127514 4.696286 6.453967 41 H 12.943884 5.785600 6.577217 6.217410 5.484794 42 H 12.000545 4.678432 3.636500 2.534681 6.707156 43 H 6.618983 5.166602 4.632108 5.206476 5.932544 44 H 11.472923 6.864985 4.778287 5.186482 7.124797 45 H 4.587358 6.825823 5.997112 7.006781 6.639121 46 H 4.600729 5.592536 4.467551 5.939361 3.821998 47 H 2.674336 8.951070 7.786657 9.075154 8.138854 48 H 2.673181 8.067943 6.701129 8.300409 6.074106 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095284 4.632513 2.390033 0.000000 40 H 4.975800 6.201099 5.988403 4.955787 0.000000 41 H 4.460374 6.230053 4.724911 2.501819 4.297649 42 H 6.205295 6.991501 4.582173 5.346287 4.212400 43 H 6.842731 5.654999 6.600575 8.272127 9.365270 44 H 7.148473 8.296884 3.768104 4.599090 6.604732 45 H 7.950754 6.661131 7.482044 9.248879 11.196673 46 H 5.533253 4.945384 4.345618 5.923608 9.468716 47 H 9.688929 8.460583 8.858954 10.691137 13.301307 48 H 7.840354 7.199168 6.449360 8.003734 11.902735 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431177 7.513004 0.000000 44 H 5.503107 4.168857 9.340963 0.000000 45 H 11.600624 9.310540 2.267147 10.392973 0.000000 46 H 8.400484 8.022375 4.774013 7.654935 4.295394 47 H 13.147675 11.271233 4.702813 11.667676 2.461277 48 H 10.446553 10.255558 6.322274 9.330382 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735166378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2086. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2728 1893. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2308 2046. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000715 -0.000003144 -0.000001998 2 9 0.000000519 -0.000002427 -0.000000107 3 9 -0.000000273 0.000001285 0.000000614 4 8 -0.000000307 0.000001398 0.000000669 5 7 -0.000000048 -0.000001170 0.000003084 6 7 -0.000000050 -0.000000183 -0.000001478 7 7 -0.000000260 0.000000244 0.000003860 8 7 -0.000000043 -0.000001324 0.000005327 9 7 -0.000000547 0.000002733 -0.000001056 10 6 0.000000049 0.000000021 0.000000271 11 6 0.000000203 -0.000000351 -0.000001534 12 6 0.000000269 -0.000001473 0.000001475 13 6 -0.000000068 0.000000370 0.000000361 14 6 -0.000000025 0.000000992 -0.000002763 15 6 0.000000470 -0.000001100 -0.000001767 16 6 0.000000138 -0.000000883 0.000000195 17 6 -0.000000500 0.000001930 0.000000551 18 6 0.000000322 -0.000001118 -0.000001737 19 6 0.000000025 -0.000000608 0.000000125 20 6 -0.000000506 0.000002250 0.000000767 21 6 0.000000141 -0.000001898 0.000003934 22 6 0.000000675 -0.000002820 -0.000001843 23 6 -0.000000197 0.000000980 0.000000568 24 6 0.000000210 -0.000000309 -0.000001553 25 6 -0.000000325 0.000000091 0.000005309 26 6 0.000000397 -0.000001116 -0.000001971 27 6 -0.000000198 0.000001341 -0.000001141 28 6 0.000000128 -0.000000313 -0.000001917 29 6 -0.000000250 0.000002078 -0.000000860 30 6 -0.000000109 0.000001315 -0.000001394 31 6 -0.000000433 0.000002069 -0.000001158 32 1 0.000000375 -0.000001429 -0.000001897 33 1 0.000000189 -0.000001429 0.000001600 34 1 0.000000441 -0.000002605 0.000001021 35 1 -0.000000262 0.000002007 -0.000002391 36 1 -0.000000139 0.000001472 -0.000002703 37 1 0.000000112 0.000000666 -0.000004035 38 1 -0.000000445 0.000001558 0.000001886 39 1 -0.000000629 0.000002916 0.000000834 40 1 0.000000343 -0.000001601 0.000000064 41 1 -0.000000757 0.000003488 0.000000992 42 1 0.000000408 -0.000003149 0.000003420 43 1 0.000000900 -0.000003738 -0.000002039 44 1 -0.000000597 0.000001038 0.000006218 45 1 0.000000625 -0.000002354 -0.000002394 46 1 -0.000000357 0.000001924 -0.000000752 47 1 0.000000331 -0.000000970 -0.000002145 48 1 -0.000000662 0.000003347 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000041 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 16 17 18 71 DE= -2.05D-11 DEPred=-5.14D-12 R= 3.98D+00 Trust test= 3.98D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00266 0.00326 0.00460 0.00571 Eigenvalues --- 0.00865 0.00941 0.01322 0.01480 0.01493 Eigenvalues --- 0.01576 0.01843 0.01956 0.02087 0.02109 Eigenvalues --- 0.02149 0.02154 0.02186 0.02192 0.02196 Eigenvalues --- 0.02203 0.02212 0.02219 0.02236 0.02240 Eigenvalues --- 0.02273 0.02281 0.02292 0.02309 0.02485 Eigenvalues --- 0.02504 0.02695 0.02792 0.02909 0.04074 Eigenvalues --- 0.04881 0.05140 0.05293 0.05635 0.05690 Eigenvalues --- 0.05726 0.05826 0.06719 0.07015 0.07151 Eigenvalues --- 0.07795 0.08471 0.08721 0.09246 0.12340 Eigenvalues --- 0.14266 0.14992 0.15236 0.15960 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16027 0.16049 0.16100 0.16295 0.17250 Eigenvalues --- 0.17671 0.19971 0.20431 0.20808 0.22081 Eigenvalues --- 0.22468 0.22751 0.23098 0.23750 0.24088 Eigenvalues --- 0.24240 0.24449 0.24910 0.24996 0.25136 Eigenvalues --- 0.25455 0.25966 0.26325 0.26970 0.27942 Eigenvalues --- 0.28471 0.29222 0.29906 0.30919 0.31661 Eigenvalues --- 0.32589 0.33696 0.34094 0.34166 0.34561 Eigenvalues --- 0.34572 0.34635 0.34969 0.35002 0.35162 Eigenvalues --- 0.35474 0.35485 0.35543 0.35625 0.35669 Eigenvalues --- 0.35705 0.35794 0.35921 0.36299 0.36494 Eigenvalues --- 0.37101 0.40163 0.40868 0.42126 0.42683 Eigenvalues --- 0.42972 0.43403 0.44406 0.46067 0.46197 Eigenvalues --- 0.46537 0.46832 0.47312 0.47563 0.47682 Eigenvalues --- 0.48092 0.49475 0.49931 0.50458 0.52265 Eigenvalues --- 0.52912 0.53303 0.55231 0.56536 0.60570 Eigenvalues --- 0.63580 0.66046 1.30325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.44083481D-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= 1.32223800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 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0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.265391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550713 2.613048 2 9 0 -3.555457 -0.924279 1.740454 3 9 0 -6.938799 -0.986700 -1.491132 4 8 0 -0.783502 0.306812 -1.221870 5 7 0 -2.203777 2.004648 0.784487 6 7 0 1.569203 -1.036960 0.238667 7 7 0 -1.994662 2.742605 -0.325305 8 7 0 -3.829730 3.466279 0.764804 9 7 0 8.696815 0.780412 -1.731145 10 6 0 -1.506662 -0.179498 -0.116716 11 6 0 -0.867568 -1.537871 0.290946 12 6 0 -1.387730 0.834059 1.046905 13 6 0 -2.976275 -0.397510 -0.489788 14 6 0 -0.783456 -2.491130 -0.903810 15 6 0 0.498719 -1.349548 0.899591 16 6 0 -3.934628 -0.764325 0.453199 17 6 0 -3.420326 -0.237586 -1.803042 18 6 0 2.669097 -0.932666 1.066650 19 6 0 -5.270063 -0.968418 0.152991 20 6 0 -4.752098 -0.433362 -2.158060 21 6 0 -3.306609 2.438572 1.412928 22 6 0 2.416190 -1.173748 2.389663 23 6 0 -5.651864 -0.795508 -1.168831 24 6 0 3.973882 -0.574164 0.479468 25 6 0 -2.993498 3.608015 -0.292588 26 6 0 5.158060 -0.666370 1.223136 27 6 0 4.034254 -0.132021 -0.848412 28 6 0 6.375313 -0.316835 0.660584 29 6 0 5.247063 0.218523 -1.422336 30 6 0 6.420954 0.127790 -0.666387 31 6 0 7.681614 0.489277 -1.256095 32 1 0 -1.519501 -1.969444 1.057603 33 1 0 -0.343398 1.144269 1.131729 34 1 0 -1.718774 0.407355 1.993567 35 1 0 -0.125092 -2.073241 -1.666100 36 1 0 -1.773500 -2.650970 -1.336807 37 1 0 -0.383538 -3.455386 -0.583219 38 1 0 -1.026488 1.241692 -1.341723 39 1 0 -2.695110 0.039262 -2.559142 40 1 0 -5.980300 -1.248882 0.920519 41 1 0 -5.093701 -0.310230 -3.178586 42 1 0 -3.674666 1.985509 2.322998 43 1 0 3.095481 -1.143405 3.228635 44 1 0 -3.115060 4.364796 -1.054161 45 1 0 5.135330 -1.024911 2.246406 46 1 0 3.117390 -0.064862 -1.421922 47 1 0 7.289523 -0.391386 1.238453 48 1 0 5.290730 0.562867 -2.449476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531296 4.239656 6.295503 0.000000 5 N 4.975464 3.364451 6.045415 2.987524 0.000000 6 N 2.561247 5.341368 8.682214 3.078005 4.876955 7 N 5.885798 4.488817 6.301694 2.864232 1.349055 8 N 7.044981 4.506009 5.880865 4.817531 2.186430 9 N 9.345262 12.848196 15.736985 9.505791 11.253891 10 C 3.802589 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818178 12 C 3.569775 2.876075 6.369550 2.406329 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138979 6.363687 2.815962 5.007962 15 C 1.744572 4.162241 7.820735 2.981311 4.308987 16 C 5.225165 1.351436 3.585376 3.725961 3.282196 17 C 6.219565 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942677 4.323663 5.696695 19 C 6.536530 2.337062 2.342681 4.862683 4.317409 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820155 3.387915 5.775713 4.225237 1.341442 22 C 1.715290 6.012011 10.129727 5.047103 5.832914 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642225 11.096849 5.128681 6.701252 25 C 7.009103 4.999074 6.173598 4.079900 2.086752 26 C 4.698521 8.732670 12.401769 6.498254 7.843686 27 C 4.972873 8.058140 11.025038 4.852095 6.792993 28 C 6.073787 10.007762 13.503488 7.428405 8.888500 29 C 6.290301 9.423036 12.245511 6.034542 7.973414 30 C 6.755979 10.316420 13.431504 7.228057 8.945034 31 C 8.189680 11.715341 14.696606 8.467151 10.206923 32 H 2.789426 2.388258 6.068825 3.304396 4.041811 33 H 3.266481 3.868690 7.410786 2.536622 2.078904 34 H 3.217338 2.282701 6.429245 3.350206 2.061177 35 H 4.400416 4.969118 6.902014 2.509084 5.191869 36 H 4.818657 3.953020 5.428989 3.121183 5.134180 37 H 3.891860 4.676219 7.063297 3.836923 5.915730 38 H 5.159599 4.537282 6.320085 0.973348 2.547329 39 H 6.418897 4.489447 4.494679 2.348217 3.909477 40 H 6.953985 2.580217 2.608356 5.832385 4.986591 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677664 2.969922 5.834054 4.872673 2.128590 43 H 2.451436 6.818920 11.089974 6.079196 6.630704 44 H 7.964974 5.998178 6.591694 4.683110 3.127517 45 H 4.424201 8.706084 12.639432 6.988204 8.073285 46 H 4.904727 7.434118 10.098589 3.923662 6.120942 47 H 6.774718 10.869663 14.500007 8.468436 9.801521 48 H 7.116439 9.900613 12.364504 6.202328 8.288841 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614843 10.960578 13.052125 0.000000 10 C 3.212862 2.969906 4.411963 10.374909 0.000000 11 C 2.488272 4.469070 5.834421 10.046925 1.555573 12 C 3.591298 2.427730 3.601600 10.460329 1.547727 13 C 4.647679 3.294076 4.151054 11.797860 1.531821 14 C 2.992469 5.403117 6.895998 10.062952 2.546799 15 C 1.296329 4.946013 6.476561 8.869401 2.534452 16 C 5.514754 4.082658 4.243361 12.911658 2.561610 17 C 5.450044 3.619083 4.525490 12.160041 2.551309 18 C 1.380652 6.098836 7.853444 6.862629 4.405062 19 C 6.840147 4.972797 4.702702 14.201481 3.854650 20 C 6.787303 4.587941 4.959949 13.510321 3.842446 21 C 6.101784 2.198885 1.322838 12.518661 3.526176 22 C 2.315789 6.493419 7.948681 7.761833 4.760171 23 C 7.360921 5.157994 5.022145 14.445910 4.320777 24 C 2.460618 6.875474 8.792210 5.387744 5.526984 25 C 6.532707 1.321998 1.355526 12.113142 4.072698 26 C 3.739841 8.073427 9.902991 4.831535 6.815480 27 C 2.842029 6.699623 8.797299 4.832310 5.589220 28 C 4.878041 8.965971 10.884196 3.509087 7.921400 29 C 4.226324 7.747067 9.885326 3.508827 6.890273 30 C 5.071021 8.819081 10.875217 2.595990 7.952588 31 C 6.474973 9.978686 12.060581 1.158044 9.282772 32 H 3.328705 4.933723 5.913542 10.941294 2.140816 33 H 3.035352 2.721085 4.204864 9.489672 2.159666 34 H 3.997064 3.302526 3.914462 11.067842 2.200610 35 H 2.751845 5.337172 7.093654 9.272195 2.809909 36 H 4.032470 5.492057 6.787163 11.025306 2.769115 37 H 3.215195 6.409160 7.848748 10.085262 3.494348 38 H 3.798354 2.055044 4.152639 9.742025 1.936747 39 H 5.212519 3.576131 4.907181 11.445996 2.725016 40 H 7.583194 5.776621 5.184779 15.052144 4.715175 41 H 7.523301 5.202408 5.604459 13.909095 4.717944 42 H 6.401401 3.226317 2.155155 13.074475 3.916594 43 H 3.358685 7.324010 8.676301 7.724987 5.770633 44 H 7.265858 2.101910 2.150981 12.362302 4.910841 45 H 4.092484 8.464317 10.135987 5.635981 7.100361 46 H 2.469698 5.934435 8.094023 5.651556 4.806096 47 H 5.842807 9.922870 11.778953 3.488852 8.902486 48 H 4.861616 7.895587 10.096741 3.487799 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889383 3.861649 2.489866 0.000000 16 C 3.167263 3.064965 1.393635 3.840991 4.494031 17 C 3.548535 3.660883 1.395490 3.583317 4.888721 18 C 3.670965 4.424879 5.880401 4.269853 2.216357 19 C 4.441314 4.372701 2.449605 4.854392 5.829367 20 C 4.723044 4.816340 2.436794 4.643025 6.144893 21 C 4.797903 2.527950 3.431153 6.002961 5.393876 22 C 3.914110 4.506007 6.162179 4.777048 2.434731 23 C 5.056831 5.074230 2.788956 5.162051 6.512680 24 C 4.940031 5.572429 7.019640 5.312295 3.585314 25 C 5.598235 3.473839 4.010413 6.515938 6.180154 26 C 6.159276 6.717866 8.317079 6.569266 4.720262 27 C 5.225171 5.824384 7.024714 5.364587 4.127698 28 C 7.354379 7.857394 9.422423 7.643485 5.971430 29 C 6.588548 7.106090 8.298942 6.631610 5.513344 30 C 7.537471 8.025568 9.413556 7.669331 6.301403 31 C 8.921388 9.363529 10.722136 8.981332 7.721543 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189653 2.642380 34 H 2.721650 1.089879 2.897615 4.203669 3.033277 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162246 4.697344 4.010190 1.092017 2.722435 38 H 3.227512 2.449939 2.685971 3.766270 3.750236 39 H 3.735005 3.917208 2.133553 3.577350 4.908378 40 H 5.159448 5.044434 3.426071 5.646109 6.479835 41 H 5.604013 5.735712 3.423558 5.339396 6.999063 42 H 4.941989 2.860827 3.752106 6.229903 5.528639 43 H 4.948876 5.363720 7.158858 5.825771 3.494297 44 H 6.457710 4.456933 4.797638 7.243114 7.037775 45 H 6.334172 6.888025 8.583620 6.863358 4.839159 46 H 4.580781 5.215292 6.173514 4.622966 3.727905 47 H 8.291582 8.765451 10.410258 8.612271 6.866435 48 H 7.060286 7.543212 8.550209 6.972210 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767521 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106922 2.428071 0.000000 21 C 3.402064 4.185357 6.869805 4.129186 4.805143 22 C 6.652097 7.247074 1.368373 8.007705 8.521403 23 C 2.362383 2.386055 8.617109 1.386681 1.385389 24 C 7.910839 7.745802 1.475049 9.258107 9.116968 25 C 4.534234 4.153589 7.384462 5.130792 4.785957 26 C 9.125753 9.106608 2.508055 10.487240 10.473682 27 C 8.099202 7.516198 2.484381 9.395355 8.888531 28 C 10.321731 10.101004 3.778912 11.674630 11.479443 29 C 9.422689 8.687728 3.763801 10.700487 10.047362 30 C 10.454062 9.913439 4.266664 11.770851 11.286146 31 C 11.808059 11.139145 5.704594 13.109398 12.500480 32 H 2.765945 3.846525 4.315013 3.985862 4.811416 33 H 4.123114 4.471006 3.659647 5.449166 5.722610 34 H 2.942036 4.210163 4.680624 4.229909 5.209978 35 H 4.551621 3.774514 4.071403 5.567805 4.933601 36 H 3.381423 2.958687 5.335339 4.156493 3.803195 37 H 4.574517 4.589584 4.290077 5.532191 5.540494 38 H 3.962717 2.851586 4.917869 5.012652 4.165619 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335464 4.693724 7.094892 3.997488 5.204967 43 H 7.567640 8.282150 2.213683 8.914736 9.544901 44 H 5.408485 4.672893 8.125110 5.877451 5.188526 45 H 9.249196 9.498271 2.735442 10.614037 10.840226 46 H 7.330503 6.551093 2.673395 8.581732 7.912429 47 H 11.257765 11.134416 4.655195 12.619604 12.511543 48 H 9.761874 8.771608 4.633866 10.983989 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756572 8.826065 0.000000 24 C 7.934323 2.536681 9.768360 0.000000 25 C 2.091511 7.702236 5.217828 8.162786 0.000000 26 C 9.018166 3.022594 11.072156 1.401365 9.328220 27 C 8.099993 3.766756 9.714101 1.400856 7.980358 28 C 10.094449 4.404392 12.174928 2.421961 10.202333 29 C 9.280768 4.948090 10.948933 2.422024 8.981750 30 C 10.212187 5.203036 12.118493 2.791754 10.044083 31 C 11.474514 6.616789 13.395518 4.229700 11.163014 32 H 4.769761 4.230505 4.838549 5.697218 5.924840 33 H 3.245754 3.817188 6.102059 4.692266 3.888670 34 H 2.642765 4.444626 5.188144 5.971784 4.134689 35 H 6.321308 4.869950 5.694303 4.863361 6.510834 36 H 5.984556 5.798470 4.302634 6.375294 6.461709 37 H 6.875150 4.677859 5.930695 5.330839 7.535780 38 H 3.770885 5.622243 5.057092 5.622967 3.251046 39 H 4.680595 7.217163 3.372270 7.354243 4.238196 40 H 4.581311 8.524380 2.163053 9.986766 5.829413 41 H 5.641951 9.388798 2.141532 9.781211 5.300234 42 H 1.081185 6.861769 4.882237 8.273501 3.152428 43 H 7.557388 1.079922 9.796671 2.941691 8.488266 44 H 3.135850 8.551615 5.751284 8.774876 1.080504 45 H 9.162791 2.726976 11.317244 2.161991 9.694758 46 H 7.454618 4.031065 8.803278 2.146684 7.218613 47 H 10.968916 5.068210 13.169580 3.406310 11.139112 48 H 9.609926 5.890337 11.100702 3.406705 9.085897 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152496 8.075693 7.531512 8.391743 33 H 5.792479 4.971288 6.891870 6.215585 7.072687 34 H 7.002664 6.439340 8.235019 7.760601 8.567887 35 H 6.183742 4.662308 7.124162 5.845653 6.978158 36 H 7.651044 6.349303 8.708669 7.584828 8.678712 37 H 6.461488 5.534615 7.555105 6.775352 7.690720 38 H 6.961884 5.267025 7.824634 6.356950 7.560506 39 H 8.745046 6.945522 9.631512 8.025122 9.310907 40 H 11.157686 10.230727 12.393444 11.562695 12.577941 41 H 11.162464 9.422369 12.094526 10.502162 11.793655 42 H 9.287584 8.600537 10.443491 9.836007 10.691544 43 H 2.916132 4.304242 4.246811 5.302422 5.276923 44 H 9.947021 8.448455 10.720317 9.340891 10.442134 45 H 1.084505 3.404044 2.133954 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398305 3.329253 0.000000 34 H 9.946572 2.562209 1.782545 0.000000 35 H 8.226740 3.061651 4.269412 4.699612 0.000000 36 H 9.963275 2.502437 4.747915 4.521918 1.777485 37 H 9.003321 2.488117 4.909122 4.831506 1.774753 38 H 8.740966 4.038715 2.567891 3.507070 3.450582 39 H 10.467895 4.300907 4.513770 4.670748 3.444588 40 H 13.942981 4.520700 6.127516 4.696292 6.453962 41 H 12.943873 5.785603 6.577216 6.217414 5.484788 42 H 12.000572 4.678421 3.636504 2.534682 6.707149 43 H 6.618993 5.166602 4.632100 5.206467 5.932547 44 H 11.472950 6.864980 4.778287 5.186483 7.124795 45 H 4.587357 6.825845 5.997024 7.006715 6.639182 46 H 4.600729 5.592515 4.467682 5.939447 3.821897 47 H 2.674336 8.951082 7.786598 9.075109 8.138894 48 H 2.673181 8.067926 6.701227 8.300479 6.074032 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095289 4.632516 2.390031 0.000000 40 H 4.975795 6.201099 5.988401 4.955788 0.000000 41 H 4.460376 6.230054 4.724908 2.501819 4.297649 42 H 6.205284 6.991492 4.582171 5.346280 4.212384 43 H 6.842732 5.655002 6.600567 8.272122 9.365272 44 H 7.148471 8.296881 3.768104 4.599084 6.604721 45 H 7.950812 6.661223 7.481989 9.248867 11.196667 46 H 5.533173 4.945257 4.345715 5.923619 9.468732 47 H 9.688967 8.460641 8.858910 10.691122 13.301300 48 H 7.840289 7.199068 6.449431 8.003738 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.431173 7.513000 0.000000 44 H 5.503096 4.168857 9.340955 0.000000 45 H 11.600620 9.310453 2.267112 10.392864 0.000000 46 H 8.400482 8.022498 4.774036 7.655100 4.295394 47 H 13.147664 11.271172 4.702802 11.667592 2.461275 48 H 10.446545 10.255669 6.322296 9.330534 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6738550786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3326 3001. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003210 -0.000002049 2 9 0.000000449 -0.000002414 -0.000000193 3 9 -0.000000411 0.000001264 0.000000572 4 8 -0.000000366 0.000001376 0.000000553 5 7 -0.000000308 -0.000001201 0.000003012 6 7 0.000000112 -0.000000409 -0.000001439 7 7 -0.000000164 0.000000163 0.000003796 8 7 -0.000000052 -0.000001268 0.000005189 9 7 -0.000000497 0.000002735 -0.000001078 10 6 0.000000176 -0.000000036 0.000000379 11 6 0.000000190 -0.000000467 -0.000001478 12 6 0.000000300 -0.000001291 0.000001394 13 6 -0.000000270 0.000000317 0.000000315 14 6 -0.000000068 0.000000978 -0.000002759 15 6 0.000000363 -0.000000867 -0.000001742 16 6 0.000000360 -0.000000873 0.000000258 17 6 -0.000000454 0.000001952 0.000000648 18 6 0.000000249 -0.000001011 -0.000001670 19 6 -0.000000060 -0.000000593 0.000000053 20 6 -0.000000512 0.000002245 0.000000720 21 6 0.000000399 -0.000001890 0.000003989 22 6 0.000000775 -0.000002748 -0.000001849 23 6 -0.000000060 0.000000994 0.000000660 24 6 0.000000194 -0.000000366 -0.000001584 25 6 -0.000000409 0.000000129 0.000005523 26 6 0.000000433 -0.000001091 -0.000001991 27 6 -0.000000223 0.000001356 -0.000001137 28 6 0.000000131 -0.000000359 -0.000001916 29 6 -0.000000323 0.000002097 -0.000000816 30 6 -0.000000117 0.000001269 -0.000001315 31 6 -0.000000392 0.000002119 -0.000001206 32 1 0.000000429 -0.000001478 -0.000001941 33 1 0.000000178 -0.000001393 0.000001674 34 1 0.000000383 -0.000002616 0.000000995 35 1 -0.000000256 0.000002018 -0.000002394 36 1 -0.000000141 0.000001480 -0.000002713 37 1 0.000000108 0.000000673 -0.000004045 38 1 -0.000000390 0.000001591 0.000001898 39 1 -0.000000608 0.000002898 0.000000854 40 1 0.000000367 -0.000001603 0.000000104 41 1 -0.000000767 0.000003483 0.000000993 42 1 0.000000344 -0.000003151 0.000003425 43 1 0.000000938 -0.000003725 -0.000002099 44 1 -0.000000593 0.000001000 0.000006221 45 1 0.000000603 -0.000002437 -0.000002394 46 1 -0.000000342 0.000001973 -0.000000732 47 1 0.000000321 -0.000001004 -0.000002170 48 1 -0.000000670 0.000003393 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001709 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 0.000000042 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 16 17 18 72 DE= 4.14D-11 DEPred=-3.27D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00263 0.00344 0.00468 0.00574 Eigenvalues --- 0.00867 0.00940 0.01316 0.01469 0.01496 Eigenvalues --- 0.01584 0.01843 0.01960 0.02087 0.02109 Eigenvalues --- 0.02149 0.02154 0.02187 0.02191 0.02196 Eigenvalues --- 0.02203 0.02212 0.02219 0.02237 0.02241 Eigenvalues --- 0.02273 0.02281 0.02291 0.02309 0.02484 Eigenvalues --- 0.02503 0.02693 0.02789 0.02909 0.04074 Eigenvalues --- 0.04880 0.05146 0.05291 0.05635 0.05693 Eigenvalues --- 0.05725 0.05827 0.06710 0.06979 0.07130 Eigenvalues --- 0.07789 0.08451 0.08745 0.09246 0.12348 Eigenvalues --- 0.14152 0.14984 0.15309 0.15957 0.15988 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16030 0.16048 0.16100 0.16289 0.17252 Eigenvalues --- 0.17628 0.19895 0.20446 0.20890 0.22083 Eigenvalues --- 0.22457 0.22754 0.23097 0.23750 0.24079 Eigenvalues --- 0.24235 0.24467 0.24908 0.24997 0.25131 Eigenvalues --- 0.25437 0.25968 0.26327 0.26972 0.27951 Eigenvalues --- 0.28425 0.29230 0.29917 0.30927 0.31628 Eigenvalues --- 0.32590 0.33689 0.34091 0.34188 0.34557 Eigenvalues --- 0.34573 0.34644 0.34971 0.35011 0.35142 Eigenvalues --- 0.35470 0.35485 0.35533 0.35624 0.35666 Eigenvalues --- 0.35701 0.35800 0.35923 0.36311 0.36504 Eigenvalues --- 0.37067 0.40121 0.40773 0.42118 0.42632 Eigenvalues --- 0.42915 0.43415 0.44382 0.46064 0.46152 Eigenvalues --- 0.46528 0.46823 0.47302 0.47554 0.47679 Eigenvalues --- 0.48087 0.49470 0.49813 0.50403 0.52316 Eigenvalues --- 0.52911 0.53309 0.55229 0.56543 0.60526 Eigenvalues --- 0.63597 0.66015 1.30335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.23295028D-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: 0.57043 0.42957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 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1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 -0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 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-0.00000 0.00000 0.00300 D80 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 -0.00000 0.00000 -3.12663 D87 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95712 0.00000 0.00004 -0.00000 0.00004 -2.95707 D90 0.18455 0.00000 0.00004 -0.00000 0.00004 0.18459 D91 0.19264 0.00000 0.00004 -0.00000 0.00004 0.19268 D92 -2.94888 0.00000 0.00005 -0.00000 0.00004 -2.94884 D93 3.14103 -0.00000 -0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? 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=-1.874745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550707 2.613051 2 9 0 -3.555457 -0.924275 1.740457 3 9 0 -6.938802 -0.986713 -1.491125 4 8 0 -0.783505 0.306803 -1.221876 5 7 0 -2.203778 2.004651 0.784473 6 7 0 1.569203 -1.036959 0.238669 7 7 0 -1.994665 2.742600 -0.325326 8 7 0 -3.829717 3.466297 0.764795 9 7 0 8.696815 0.780420 -1.731138 10 6 0 -1.506663 -0.179501 -0.116718 11 6 0 -0.867568 -1.537872 0.290950 12 6 0 -1.387732 0.834063 1.046897 13 6 0 -2.976277 -0.397516 -0.489788 14 6 0 -0.783456 -2.491136 -0.903801 15 6 0 0.498719 -1.349545 0.899594 16 6 0 -3.934628 -0.764327 0.453202 17 6 0 -3.420330 -0.237599 -1.803042 18 6 0 2.669096 -0.932664 1.066651 19 6 0 -5.270064 -0.968422 0.152996 20 6 0 -4.752102 -0.433377 -2.158058 21 6 0 -3.306600 2.438590 1.412921 22 6 0 2.416190 -1.173743 2.389665 23 6 0 -5.651866 -0.795519 -1.168826 24 6 0 3.973881 -0.574163 0.479469 25 6 0 -2.993492 3.608019 -0.292604 26 6 0 5.158065 -0.666416 1.223122 27 6 0 4.034248 -0.131972 -0.848394 28 6 0 6.375318 -0.316878 0.660573 29 6 0 5.247057 0.218575 -1.422317 30 6 0 6.420954 0.127796 -0.666383 31 6 0 7.681613 0.489284 -1.256089 32 1 0 -1.519500 -1.969442 1.057609 33 1 0 -0.343399 1.144272 1.131722 34 1 0 -1.718779 0.407363 1.993560 35 1 0 -0.125092 -2.073251 -1.666093 36 1 0 -1.773500 -2.650977 -1.336798 37 1 0 -0.383539 -3.455390 -0.583206 38 1 0 -1.026490 1.241683 -1.341733 39 1 0 -2.695114 0.039246 -2.559144 40 1 0 -5.980299 -1.248883 0.920527 41 1 0 -5.093706 -0.310250 -3.178584 42 1 0 -3.674654 1.985535 2.322996 43 1 0 3.095482 -1.143396 3.228636 44 1 0 -3.115054 4.364797 -1.054181 45 1 0 5.135339 -1.024997 2.246379 46 1 0 3.117379 -0.064777 -1.421894 47 1 0 7.289533 -0.391466 1.238430 48 1 0 5.290720 0.562956 -2.449444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975469 3.364454 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682215 3.078006 4.876954 7 N 5.885802 4.488820 6.301694 2.864230 1.349055 8 N 7.044985 4.506025 5.880891 4.817538 2.186429 9 N 9.345260 12.848195 15.736990 9.505794 11.253887 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569780 2.876075 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953248 4.138979 6.363688 2.815961 5.007962 15 C 1.744572 4.162240 7.820735 2.981312 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260922 9.942678 4.323667 5.696696 19 C 6.536529 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820159 3.387930 5.775731 4.225242 1.341441 22 C 1.715290 6.012011 10.129728 5.047108 5.832918 23 C 7.480433 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642225 11.096851 5.128684 6.701252 25 C 7.009107 4.999083 6.173612 4.079904 2.086752 26 C 4.698521 8.732674 12.401771 6.498264 7.843708 27 C 4.972871 8.058134 11.025040 4.852088 6.792966 28 C 6.073786 10.007766 13.503491 7.428415 8.888518 29 C 6.290300 9.423030 12.245514 6.034537 7.973389 30 C 6.755978 10.316419 13.431508 7.228060 8.945030 31 C 8.189678 11.715340 14.696610 8.467154 10.206919 32 H 2.789425 2.388257 6.068824 3.304396 4.041813 33 H 3.266484 3.868689 7.410786 2.536626 2.078904 34 H 3.217345 2.282697 6.429239 3.350206 2.061176 35 H 4.400415 4.969118 6.902016 2.509083 5.191869 36 H 4.818656 3.953020 5.428990 3.121180 5.134180 37 H 3.891858 4.676218 7.063297 3.836923 5.915731 38 H 5.159602 4.537283 6.320087 0.973348 2.547328 39 H 6.418898 4.489447 4.494679 2.348216 3.909476 40 H 6.953983 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423677 42 H 5.677667 2.969942 5.834075 4.872679 2.128590 43 H 2.451438 6.818921 11.089975 6.079200 6.630708 44 H 7.964978 5.998187 6.591708 4.683114 3.127517 45 H 4.424201 8.706091 12.639433 6.988218 8.073325 46 H 4.904725 7.434107 10.098591 3.923644 6.120891 47 H 6.774718 10.869670 14.500010 8.468449 9.801551 48 H 7.116437 9.900604 12.364507 6.202318 8.288799 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614844 10.960575 13.052112 0.000000 10 C 3.212863 2.969905 4.411971 10.374910 0.000000 11 C 2.488273 4.469069 5.834429 10.046926 1.555572 12 C 3.591298 2.427730 3.601601 10.460327 1.547726 13 C 4.647679 3.294075 4.151070 11.797862 1.531821 14 C 2.992470 5.403115 6.896008 10.062957 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082658 4.243380 12.911659 2.561610 17 C 5.450045 3.619081 4.525508 12.160046 2.551310 18 C 1.380651 6.098838 7.853442 6.862628 4.405064 19 C 6.840147 4.972797 4.702726 14.201483 3.854650 20 C 6.787305 4.587940 4.959971 13.510326 3.842446 21 C 6.101783 2.198885 1.322839 12.518650 3.526183 22 C 2.315790 6.493424 7.948681 7.761831 4.760173 23 C 7.360922 5.157993 5.022170 14.445914 4.320777 24 C 2.460619 6.875475 8.792205 5.387743 5.526985 25 C 6.532707 1.321998 1.355526 12.113132 4.072703 26 C 3.739838 8.073452 9.903010 4.831535 6.815487 27 C 2.842034 6.699593 8.797265 4.832310 5.589213 28 C 4.878039 8.965992 10.884210 3.509087 7.921407 29 C 4.226328 7.747040 9.885292 3.508827 6.890268 30 C 5.071021 8.819079 10.875207 2.595990 7.952589 31 C 6.474973 9.978683 12.060568 1.158044 9.282772 32 H 3.328705 4.933723 5.913552 10.941295 2.140817 33 H 3.035352 2.721087 4.204860 9.489670 2.159667 34 H 3.997066 3.302526 3.914461 11.067842 2.200609 35 H 2.751846 5.337170 7.093663 9.272200 2.809909 36 H 4.032470 5.492055 6.787176 11.025311 2.769114 37 H 3.215196 6.409158 7.848758 10.085269 3.494348 38 H 3.798354 2.055042 4.152644 9.742025 1.936747 39 H 5.212521 3.576128 4.907196 11.446002 2.725015 40 H 7.583194 5.776622 5.184802 15.052145 4.715175 41 H 7.523303 5.202406 5.604481 13.909102 4.717944 42 H 6.401401 3.226317 2.155155 13.074462 3.916602 43 H 3.358685 7.324015 8.676299 7.724982 5.770635 44 H 7.265858 2.101910 2.150981 12.362292 4.910846 45 H 4.092477 8.464360 10.136027 5.635981 7.100372 46 H 2.469707 5.934376 8.093963 5.651556 4.806081 47 H 5.842804 9.922904 11.778981 3.488853 8.902495 48 H 4.861622 7.895540 10.096687 3.487799 7.224767 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424881 5.880402 4.269852 2.216357 19 C 4.441315 4.372701 2.449605 4.854393 5.829367 20 C 4.723045 4.816339 2.436794 4.643025 6.144893 21 C 4.797910 2.527950 3.431167 6.002970 5.393878 22 C 3.914111 4.506011 6.162181 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162051 6.512680 24 C 4.940031 5.572430 7.019641 5.312296 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159273 6.717883 8.317084 6.569253 4.720259 27 C 5.225176 5.824364 7.024712 5.364606 4.127701 28 C 7.354376 7.857408 9.422429 7.643475 5.971428 29 C 6.588553 7.106073 8.298940 6.631627 5.513346 30 C 7.537472 8.025567 9.413559 7.669335 6.301404 31 C 8.921390 9.363527 10.722139 8.981337 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203668 3.033279 35 H 2.160537 4.172176 3.510134 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735005 3.917207 2.133553 3.577350 4.908378 40 H 5.159448 5.044433 3.426071 5.646109 6.479834 41 H 5.604013 5.735711 3.423558 5.339397 6.999063 42 H 4.941997 2.860827 3.752121 6.229914 5.528642 43 H 4.948876 5.363724 7.158860 5.825771 3.494298 44 H 6.457714 4.456933 4.797647 7.243120 7.037776 45 H 6.334164 6.888056 8.583627 6.863332 4.839153 46 H 4.580791 5.215254 6.173506 4.623003 3.727911 47 H 8.291578 8.765474 10.410266 8.612254 6.866432 48 H 7.060293 7.543183 8.550204 6.972238 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185371 6.869803 4.129204 4.805159 22 C 6.652098 7.247076 1.368373 8.007705 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745805 1.475049 9.258107 9.116971 25 C 4.534245 4.153600 7.384462 5.130804 4.785970 26 C 9.125757 9.106614 2.508055 10.487243 10.473686 27 C 8.099198 7.516198 2.484381 9.395353 8.888532 28 C 10.321735 10.101010 3.778912 11.674634 11.479448 29 C 9.422686 8.687729 3.763801 10.700486 10.047365 30 C 10.454063 9.913444 4.266663 11.770853 11.286150 31 C 11.808060 11.139150 5.704593 13.109400 12.500485 32 H 2.765945 3.846525 4.315012 3.985861 4.811416 33 H 4.123113 4.471007 3.659648 5.449165 5.722612 34 H 2.942032 4.210159 4.680628 4.229904 5.209973 35 H 4.551622 3.774516 4.071403 5.567807 4.933603 36 H 3.381423 2.958687 5.335338 4.156493 3.803194 37 H 4.574516 4.589584 4.290077 5.532191 5.540494 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335485 4.693740 7.094890 3.997511 5.204985 43 H 7.567640 8.282153 2.213683 8.914737 9.544903 44 H 5.408495 4.672904 8.125110 5.877463 5.188539 45 H 9.249202 9.498277 2.735440 10.614040 10.840229 46 H 7.330496 6.551090 2.673395 8.581728 7.912429 47 H 11.257771 11.134423 4.655195 12.619609 12.511549 48 H 9.761869 8.771608 4.633866 10.983987 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756590 8.826066 0.000000 24 C 7.934319 2.536680 9.768362 0.000000 25 C 2.091511 7.702239 5.217841 8.162784 0.000000 26 C 9.018184 3.022595 11.072159 1.401365 9.328243 27 C 8.099961 3.766753 9.714102 1.400856 7.980324 28 C 10.094462 4.404392 12.174932 2.421961 10.202352 29 C 9.280737 4.948087 10.948935 2.422024 8.981717 30 C 10.212178 5.203034 12.118496 2.791753 10.044076 31 C 11.474504 6.616787 13.395522 4.229700 11.163006 32 H 4.769770 4.230505 4.838549 5.697218 5.924846 33 H 3.245749 3.817191 6.102059 4.692267 3.888669 34 H 2.642764 4.444633 5.188139 5.971787 4.134688 35 H 6.321315 4.869949 5.694305 4.863362 6.510839 36 H 5.984567 5.798470 4.302635 6.375295 6.461715 37 H 6.875159 4.677858 5.930695 5.330841 7.535785 38 H 3.770889 5.622246 5.057093 5.622969 3.251049 39 H 4.680605 7.217166 3.372270 7.354246 4.238204 40 H 4.581329 8.524379 2.163054 9.986766 5.829425 41 H 5.641966 9.388800 2.141532 9.781214 5.300247 42 H 1.081185 6.861769 4.882258 8.273496 3.152428 43 H 7.557387 1.079922 9.796673 2.941688 8.488268 44 H 3.135850 8.551617 5.751297 8.774874 1.080504 45 H 9.162827 2.726981 11.317247 2.161991 9.694801 46 H 7.454564 4.031061 8.803277 2.146684 7.218551 47 H 10.968942 5.068212 13.169585 3.406310 11.139145 48 H 9.609878 5.890333 11.100704 3.406705 9.085842 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792500 4.971263 6.891887 6.215564 7.072686 34 H 7.002682 6.439325 8.235034 7.760588 8.567888 35 H 6.183729 4.662328 7.124153 5.845672 6.978162 36 H 7.651031 6.349320 8.708660 7.584845 8.678716 37 H 6.461469 5.534643 7.555091 6.775377 7.690726 38 H 6.961899 5.267008 7.824647 6.356936 7.560507 39 H 8.745051 6.945523 9.631518 8.025124 9.310912 40 H 11.157688 10.230725 12.393446 11.562693 12.577941 41 H 11.162468 9.422373 12.094532 10.502167 11.793661 42 H 9.287599 8.600507 10.443501 9.835978 10.691534 43 H 2.916135 4.304235 4.246811 5.302415 5.276918 44 H 9.947045 8.448419 10.720337 9.340856 10.442127 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398302 3.329252 0.000000 34 H 9.946572 2.562209 1.782545 0.000000 35 H 8.226745 3.061651 4.269413 4.699612 0.000000 36 H 9.963279 2.502437 4.747915 4.521916 1.777485 37 H 9.003328 2.488117 4.909122 4.831506 1.774753 38 H 8.740967 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300906 4.513772 4.670745 3.444590 40 H 13.942982 4.520699 6.127514 4.696287 6.453963 41 H 12.943880 5.785603 6.577217 6.217410 5.484791 42 H 12.000560 4.678433 3.636498 2.534680 6.707158 43 H 6.618988 5.166602 4.632103 5.206474 5.932546 44 H 11.472942 6.864986 4.778287 5.186482 7.124800 45 H 4.587357 6.825836 5.997062 7.006746 6.639157 46 H 4.600729 5.592525 4.467633 5.939416 3.821939 47 H 2.674336 8.951077 7.786626 9.075133 8.138877 48 H 2.673181 8.067934 6.701192 8.300456 6.074063 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095287 4.632515 2.390031 0.000000 40 H 4.975795 6.201098 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205298 6.991503 4.582175 5.346292 4.212407 43 H 6.842732 5.655002 6.600570 8.272124 9.365271 44 H 7.148477 8.296886 3.768107 4.599092 6.604733 45 H 7.950788 6.661184 7.482013 9.248873 11.196670 46 H 5.533207 4.945309 4.345678 5.923617 9.468727 47 H 9.688951 8.460616 8.858931 10.691130 13.301304 48 H 7.840316 7.199109 6.449405 8.003739 11.902745 41 42 43 44 45 41 H 0.000000 42 H 6.127946 0.000000 43 H 10.431175 7.512998 0.000000 44 H 5.503110 4.168857 9.340957 0.000000 45 H 11.600623 9.310486 2.267126 10.392909 0.000000 46 H 8.400485 8.022450 4.774026 7.655035 4.295394 47 H 13.147670 11.271194 4.702806 11.667627 2.461276 48 H 10.446551 10.255625 6.322286 9.330476 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731920091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2521 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000830 -0.000003152 -0.000001910 2 9 0.000000471 -0.000002417 -0.000000184 3 9 -0.000000376 0.000001269 0.000000589 4 8 -0.000000353 0.000001476 0.000000701 5 7 -0.000000086 -0.000000961 0.000002960 6 7 0.000000288 -0.000000137 -0.000001663 7 7 -0.000000317 0.000000105 0.000004261 8 7 -0.000000366 -0.000001169 0.000005384 9 7 -0.000000461 0.000002754 -0.000001104 10 6 -0.000000173 0.000000030 0.000000281 11 6 0.000000075 -0.000000442 -0.000001656 12 6 0.000000109 -0.000001276 0.000001476 13 6 -0.000000222 0.000000298 0.000000293 14 6 -0.000000050 0.000001013 -0.000002774 15 6 0.000000271 -0.000001131 -0.000001587 16 6 0.000000331 -0.000000815 -0.000000010 17 6 -0.000000278 0.000001917 0.000000902 18 6 0.000000323 -0.000001141 -0.000001607 19 6 0.000000167 -0.000000620 0.000000325 20 6 -0.000000451 0.000002284 0.000000687 21 6 0.000000510 -0.000002320 0.000003945 22 6 0.000000657 -0.000002768 -0.000001947 23 6 -0.000000251 0.000000968 0.000000547 24 6 0.000000188 -0.000000304 -0.000001561 25 6 -0.000000094 0.000000084 0.000005020 26 6 0.000000282 -0.000001123 -0.000001958 27 6 -0.000000249 0.000001273 -0.000001010 28 6 0.000000175 -0.000000322 -0.000001834 29 6 -0.000000321 0.000002091 -0.000000946 30 6 -0.000000071 0.000001311 -0.000001392 31 6 -0.000000457 0.000002066 -0.000001135 32 1 0.000000431 -0.000001444 -0.000001921 33 1 0.000000187 -0.000001448 0.000001600 34 1 0.000000491 -0.000002589 0.000001003 35 1 -0.000000257 0.000002005 -0.000002392 36 1 -0.000000101 0.000001489 -0.000002677 37 1 0.000000124 0.000000654 -0.000004018 38 1 -0.000000381 0.000001503 0.000001860 39 1 -0.000000677 0.000002896 0.000000820 40 1 0.000000299 -0.000001606 0.000000055 41 1 -0.000000788 0.000003485 0.000000960 42 1 0.000000386 -0.000003105 0.000003416 43 1 0.000000843 -0.000003740 -0.000002108 44 1 -0.000000630 0.000001093 0.000006185 45 1 0.000000629 -0.000002333 -0.000002434 46 1 -0.000000344 0.000001915 -0.000000760 47 1 0.000000337 -0.000000947 -0.000002151 48 1 -0.000000650 0.000003331 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000063 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 16 17 18 73 DE= -3.23D-11 DEPred=-1.87D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00070 0.00273 0.00372 0.00455 0.00584 Eigenvalues --- 0.00879 0.00944 0.01346 0.01493 0.01498 Eigenvalues --- 0.01579 0.01843 0.01958 0.02087 0.02109 Eigenvalues --- 0.02149 0.02154 0.02186 0.02191 0.02197 Eigenvalues --- 0.02202 0.02212 0.02219 0.02238 0.02248 Eigenvalues --- 0.02273 0.02281 0.02292 0.02309 0.02487 Eigenvalues --- 0.02504 0.02728 0.02791 0.02901 0.04077 Eigenvalues --- 0.04881 0.05153 0.05299 0.05636 0.05703 Eigenvalues --- 0.05732 0.05820 0.06741 0.07114 0.07245 Eigenvalues --- 0.07816 0.08471 0.08783 0.09258 0.12383 Eigenvalues --- 0.14342 0.15087 0.15327 0.15962 0.15987 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16013 Eigenvalues --- 0.16029 0.16046 0.16100 0.16296 0.17254 Eigenvalues --- 0.17681 0.19984 0.20404 0.21208 0.22080 Eigenvalues --- 0.22497 0.22758 0.23092 0.23729 0.24093 Eigenvalues --- 0.24245 0.24470 0.24910 0.24997 0.25128 Eigenvalues --- 0.25439 0.25970 0.26353 0.26996 0.27981 Eigenvalues --- 0.28561 0.29236 0.29935 0.30946 0.31684 Eigenvalues --- 0.32622 0.33718 0.34102 0.34200 0.34563 Eigenvalues --- 0.34573 0.34646 0.34971 0.35007 0.35203 Eigenvalues --- 0.35471 0.35485 0.35542 0.35625 0.35682 Eigenvalues --- 0.35704 0.35803 0.35922 0.36313 0.36501 Eigenvalues --- 0.37110 0.40146 0.40949 0.42124 0.42702 Eigenvalues --- 0.42999 0.43471 0.44363 0.46063 0.46278 Eigenvalues --- 0.46544 0.46892 0.47320 0.47599 0.47760 Eigenvalues --- 0.48161 0.49580 0.49925 0.50561 0.52308 Eigenvalues --- 0.52912 0.53355 0.55267 0.56555 0.60616 Eigenvalues --- 0.63498 0.66093 1.30320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.23134527D-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: 0.39958 0.60042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 0.00000 1.89556 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.815474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550706 2.613050 2 9 0 -3.555459 -0.924283 1.740453 3 9 0 -6.938799 -0.986710 -1.491135 4 8 0 -0.783504 0.306812 -1.221870 5 7 0 -2.203783 2.004650 0.784484 6 7 0 1.569204 -1.036958 0.238667 7 7 0 -1.994668 2.742604 -0.325310 8 7 0 -3.829727 3.466289 0.764806 9 7 0 8.696818 0.780407 -1.731145 10 6 0 -1.506663 -0.179498 -0.116716 11 6 0 -0.867567 -1.537869 0.290948 12 6 0 -1.387735 0.834061 1.046904 13 6 0 -2.976276 -0.397512 -0.489789 14 6 0 -0.783454 -2.491129 -0.903807 15 6 0 0.498720 -1.349544 0.899592 16 6 0 -3.934628 -0.764330 0.453198 17 6 0 -3.420327 -0.237590 -1.803042 18 6 0 2.669098 -0.932663 1.066650 19 6 0 -5.270064 -0.968425 0.152989 20 6 0 -4.752098 -0.433368 -2.158061 21 6 0 -3.306609 2.438581 1.412929 22 6 0 2.416191 -1.173742 2.389664 23 6 0 -5.651864 -0.795516 -1.168833 24 6 0 3.973883 -0.574164 0.479467 25 6 0 -2.993498 3.608020 -0.292589 26 6 0 5.158063 -0.666384 1.223131 27 6 0 4.034254 -0.132008 -0.848408 28 6 0 6.375316 -0.316850 0.660580 29 6 0 5.247064 0.218534 -1.422332 30 6 0 6.420956 0.127788 -0.666388 31 6 0 7.681616 0.489273 -1.256095 32 1 0 -1.519499 -1.969442 1.057605 33 1 0 -0.343403 1.144272 1.131732 34 1 0 -1.718782 0.407357 1.993566 35 1 0 -0.125091 -2.073241 -1.666098 36 1 0 -1.773499 -2.650970 -1.336804 37 1 0 -0.383536 -3.455384 -0.583215 38 1 0 -1.026490 1.241692 -1.341723 39 1 0 -2.695110 0.039259 -2.559142 40 1 0 -5.980300 -1.248890 0.920517 41 1 0 -5.093701 -0.310237 -3.178588 42 1 0 -3.674666 1.985520 2.323001 43 1 0 3.095482 -1.143397 3.228635 44 1 0 -3.115059 4.364801 -1.054163 45 1 0 5.135333 -1.024935 2.246398 46 1 0 3.117389 -0.064839 -1.421916 47 1 0 7.289528 -0.391412 1.238446 48 1 0 5.290730 0.562888 -2.449469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531295 4.239656 6.295503 0.000000 5 N 4.975465 3.364454 6.045416 2.987524 0.000000 6 N 2.561247 5.341370 8.682215 3.078007 4.876959 7 N 5.885798 4.488820 6.301695 2.864231 1.349055 8 N 7.044982 4.506022 5.880884 4.817536 2.186429 9 N 9.345261 12.848200 15.736988 9.505796 11.253899 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569776 2.876076 6.369549 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138976 6.363686 2.815962 5.007963 15 C 1.744572 4.162242 7.820736 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754445 3.633581 18 C 2.535022 6.260925 9.942679 4.323665 5.696699 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593084 21 C 5.820156 3.387927 5.775726 4.225241 1.341441 22 C 1.715290 6.012013 10.129729 5.047104 5.832918 23 C 7.480435 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642229 11.096850 5.128684 6.701259 25 C 7.009103 4.999083 6.173609 4.079903 2.086752 26 C 4.698521 8.732674 12.401771 6.498258 7.843698 27 C 4.972872 8.058142 11.025040 4.852096 6.792993 28 C 6.073786 10.007767 13.503490 7.428410 8.888512 29 C 6.290301 9.423038 12.245513 6.034544 7.973416 30 C 6.755978 10.316424 13.431506 7.228061 8.945041 31 C 8.189679 11.715345 14.696608 8.467155 10.206931 32 H 2.789426 2.388257 6.068826 3.304396 4.041812 33 H 3.266479 3.868690 7.410786 2.536625 2.078904 34 H 3.217343 2.282698 6.429240 3.350206 2.061176 35 H 4.400416 4.969116 6.902013 2.509084 5.191869 36 H 4.818657 3.953016 5.428988 3.121182 5.134180 37 H 3.891861 4.676217 7.063296 3.836923 5.915731 38 H 5.159597 4.537284 6.320087 0.973348 2.547328 39 H 6.418897 4.489447 4.494679 2.348216 3.909476 40 H 6.953986 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423677 42 H 5.677666 2.969937 5.834068 4.872677 2.128590 43 H 2.451437 6.818923 11.089976 6.079197 6.630707 44 H 7.964974 5.998186 6.591706 4.683113 3.127517 45 H 4.424201 8.706089 12.639433 6.988209 8.073302 46 H 4.904727 7.434118 10.098591 3.923660 6.120935 47 H 6.774717 10.869669 14.500009 8.468442 9.801537 48 H 7.116439 9.900615 12.364506 6.202329 8.288838 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050143 2.253778 0.000000 9 N 7.614844 10.960586 13.052129 0.000000 10 C 3.212864 2.969906 4.411969 10.374913 0.000000 11 C 2.488273 4.469070 5.834427 10.046926 1.555573 12 C 3.591303 2.427730 3.601601 10.460337 1.547727 13 C 4.647680 3.294077 4.151066 11.797863 1.531821 14 C 2.992468 5.403116 6.896005 10.062952 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082660 4.243376 12.911661 2.561610 17 C 5.450045 3.619082 4.525503 12.160044 2.551309 18 C 1.380651 6.098840 7.853446 6.862629 4.405064 19 C 6.840148 4.972799 4.702720 14.201484 3.854650 20 C 6.787304 4.587941 4.959965 13.510324 3.842446 21 C 6.101788 2.198885 1.322839 12.518666 3.526181 22 C 2.315790 6.493421 7.948682 7.761832 4.760172 23 C 7.360922 5.157995 5.022163 14.445912 4.320777 24 C 2.460618 6.875479 8.792213 5.387743 5.526987 25 C 6.532711 1.321998 1.355526 12.113147 4.072702 26 C 3.739840 8.073439 9.903001 4.831535 6.815484 27 C 2.842031 6.699621 8.797296 4.832310 5.589222 28 C 4.878040 8.965984 10.884205 3.509087 7.921405 29 C 4.226326 7.747068 9.885324 3.508827 6.890275 30 C 5.071021 8.819089 10.875221 2.595990 7.952592 31 C 6.474973 9.978694 12.060584 1.158044 9.282775 32 H 3.328705 4.933723 5.913549 10.941294 2.140817 33 H 3.035358 2.721086 4.204861 9.489682 2.159667 34 H 3.997070 3.302526 3.914461 11.067852 2.200609 35 H 2.751844 5.337171 7.093661 9.272195 2.809909 36 H 4.032469 5.492056 6.787172 11.025306 2.769114 37 H 3.215193 6.409159 7.848755 10.085261 3.494348 38 H 3.798356 2.055043 4.152643 9.742029 1.936747 39 H 5.212520 3.576129 4.907191 11.445999 2.725015 40 H 7.583195 5.776623 5.184798 15.052147 4.715175 41 H 7.523301 5.202407 5.604475 13.909098 4.717944 42 H 6.401406 3.226317 2.155155 13.074479 3.916600 43 H 3.358685 7.324012 8.676301 7.724985 5.770634 44 H 7.265861 2.101910 2.150981 12.362307 4.910845 45 H 4.092481 8.464334 10.136001 5.635981 7.100365 46 H 2.469702 5.934425 8.094013 5.651556 4.806095 47 H 5.842806 9.922886 11.778965 3.488853 8.902491 48 H 4.861618 7.895583 10.096734 3.487799 7.224778 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494032 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441314 4.372701 2.449605 4.854391 5.829368 20 C 4.723045 4.816339 2.436794 4.643024 6.144893 21 C 4.797908 2.527950 3.431163 6.002967 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572435 7.019642 5.312294 3.585314 25 C 5.598238 3.473840 4.010421 6.515942 6.180155 26 C 6.159275 6.717877 8.317082 6.569261 4.720261 27 C 5.225173 5.824386 7.024716 5.364591 4.127699 28 C 7.354378 7.857405 9.422427 7.643481 5.971429 29 C 6.588550 7.106093 8.298944 6.631613 5.513345 30 C 7.537472 8.025575 9.413560 7.669330 6.301404 31 C 8.921389 9.363537 10.722140 8.981332 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721650 1.089879 2.897612 4.203669 3.033281 35 H 2.160537 4.172177 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735005 3.917207 2.133553 3.577350 4.908377 40 H 5.159448 5.044433 3.426071 5.646106 6.479835 41 H 5.604014 5.735711 3.423558 5.339396 6.999063 42 H 4.941995 2.860827 3.752116 6.229910 5.528643 43 H 4.948876 5.363724 7.158859 5.825771 3.494297 44 H 6.457713 4.456933 4.797646 7.243119 7.037776 45 H 6.334169 6.888039 8.583623 6.863349 4.839157 46 H 4.580785 5.215289 6.173515 4.622975 3.727907 47 H 8.291581 8.765464 10.410262 8.612264 6.866434 48 H 7.060289 7.543212 8.550210 6.972217 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402077 4.185367 6.869808 4.129200 4.805154 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910841 7.745803 1.475049 9.258109 9.116970 25 C 4.534244 4.153597 7.384465 5.130803 4.785967 26 C 9.125756 9.106611 2.508055 10.487243 10.473684 27 C 8.099204 7.516199 2.484381 9.395356 8.888532 28 C 10.321735 10.101007 3.778912 11.674634 11.479446 29 C 9.422691 8.687730 3.763801 10.700490 10.047364 30 C 10.454065 9.913442 4.266664 11.770854 11.286148 31 C 11.808063 11.139148 5.704594 13.109402 12.500483 32 H 2.765946 3.846526 4.315013 3.985863 4.811417 33 H 4.123114 4.471007 3.659652 5.449165 5.722611 34 H 2.942033 4.210159 4.680632 4.229905 5.209974 35 H 4.551619 3.774513 4.071402 5.567804 4.933600 36 H 3.381420 2.958687 5.335338 4.156490 3.803194 37 H 4.574515 4.589584 4.290076 5.532189 5.540493 38 H 3.962718 2.851587 4.917870 5.012654 4.165620 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335479 4.693734 7.094895 3.997504 5.204978 43 H 7.567642 8.282151 2.213683 8.914739 9.544903 44 H 5.408495 4.672902 8.125112 5.877462 5.188537 45 H 9.249199 9.498273 2.735441 10.614039 10.840227 46 H 7.330504 6.551094 2.673395 8.581734 7.912430 47 H 11.257769 11.134419 4.655195 12.619607 12.511546 48 H 9.761875 8.771610 4.633866 10.983991 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756584 8.826067 0.000000 24 C 7.934327 2.536681 9.768362 0.000000 25 C 2.091511 7.702237 5.217839 8.162789 0.000000 26 C 9.018176 3.022594 11.072158 1.401365 9.328231 27 C 8.099990 3.766755 9.714103 1.400857 7.980354 28 C 10.094459 4.404392 12.174931 2.421961 10.202344 29 C 9.280766 4.948089 10.948935 2.422024 8.981748 30 C 10.212191 5.203035 12.118495 2.791754 10.044088 31 C 11.474519 6.616788 13.395521 4.229700 11.163019 32 H 4.769768 4.230505 4.838551 5.697218 5.924845 33 H 3.245750 3.817190 6.102059 4.692274 3.888669 34 H 2.642764 4.444634 5.188140 5.971793 4.134688 35 H 6.321313 4.869950 5.694302 4.863360 6.510838 36 H 5.984562 5.798470 4.302632 6.375293 6.461714 37 H 6.875156 4.677859 5.930694 5.330837 7.535785 38 H 3.770888 5.622243 5.057093 5.622970 3.251048 39 H 4.680601 7.217163 3.372270 7.354244 4.238202 40 H 4.581324 8.524382 2.163054 9.986768 5.829424 41 H 5.641961 9.388799 2.141532 9.781212 5.300243 42 H 1.081185 6.861772 4.882251 8.273506 3.152428 43 H 7.557389 1.079922 9.796673 2.941690 8.488266 44 H 3.135850 8.551615 5.751295 8.774879 1.080504 45 H 9.162805 2.726977 11.317246 2.161991 9.694773 46 H 7.454609 4.031064 8.803280 2.146684 7.218602 47 H 10.968929 5.068210 13.169583 3.406310 11.139127 48 H 9.609920 5.890336 11.100704 3.406705 9.085890 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152498 8.075692 7.531514 8.391743 33 H 5.792492 4.971291 6.891883 6.215590 7.072697 34 H 7.002677 6.439345 8.235032 7.760607 8.567897 35 H 6.183737 4.662312 7.124158 5.845657 6.978157 36 H 7.651039 6.349307 8.708665 7.584832 8.678712 37 H 6.461480 5.534621 7.555098 6.775356 7.690719 38 H 6.961891 5.267024 7.824640 6.356951 7.560510 39 H 8.745047 6.945523 9.631514 8.025123 9.310909 40 H 11.157689 10.230729 12.393446 11.562697 12.577943 41 H 11.162466 9.422371 12.094528 10.502164 11.793657 42 H 9.287594 8.600535 10.443500 9.836006 10.691548 43 H 2.916132 4.304240 4.246810 5.302420 5.276921 44 H 9.947032 8.448450 10.720328 9.340887 10.442138 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398314 3.329251 0.000000 34 H 9.946582 2.562208 1.782545 0.000000 35 H 8.226740 3.061651 4.269414 4.699612 0.000000 36 H 9.963274 2.502437 4.747916 4.521915 1.777485 37 H 9.003320 2.488117 4.909123 4.831506 1.774753 38 H 8.740971 4.038715 2.567894 3.507069 3.450582 39 H 10.467898 4.300908 4.513771 4.670745 3.444588 40 H 13.942984 4.520700 6.127515 4.696288 6.453960 41 H 12.943876 5.785604 6.577217 6.217410 5.484788 42 H 12.000576 4.678429 3.636500 2.534681 6.707155 43 H 6.618991 5.166602 4.632102 5.206475 5.932547 44 H 11.472955 6.864985 4.778286 5.186482 7.124799 45 H 4.587357 6.825841 5.997040 7.006731 6.639174 46 H 4.600729 5.592519 4.467678 5.939447 3.821908 47 H 2.674336 8.951080 7.786613 9.075125 8.138887 48 H 2.673181 8.067929 6.701228 8.300482 6.074040 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801172 0.000000 39 H 3.095289 4.632516 2.390031 0.000000 40 H 4.975792 6.201096 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205292 6.991500 4.582174 5.346287 4.212400 43 H 6.842732 5.655002 6.600566 8.272122 9.365274 44 H 7.148477 8.296886 3.768106 4.599090 6.604732 45 H 7.950804 6.661209 7.481996 9.248869 11.196670 46 H 5.533182 4.945270 4.345708 5.923619 9.468733 47 H 9.688961 8.460631 8.858919 10.691125 13.301303 48 H 7.840295 7.199077 6.449429 8.003740 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431174 7.513002 0.000000 44 H 5.503107 4.168857 9.340954 0.000000 45 H 11.600621 9.310467 2.267116 10.392879 0.000000 46 H 8.400483 8.022492 4.774033 7.655087 4.295394 47 H 13.147666 11.271185 4.702803 11.667606 2.461275 48 H 10.446548 10.255665 6.322292 9.330525 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731224334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 420. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 420. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000704 -0.000003134 -0.000001972 2 9 0.000000494 -0.000002418 -0.000000155 3 9 -0.000000286 0.000001283 0.000000615 4 8 -0.000000336 0.000001413 0.000000664 5 7 0.000000013 -0.000001193 0.000003007 6 7 0.000000139 -0.000000200 -0.000001505 7 7 -0.000000265 0.000000225 0.000003901 8 7 -0.000000067 -0.000001235 0.000005233 9 7 -0.000000445 0.000002762 -0.000001105 10 6 0.000000045 0.000000012 0.000000301 11 6 0.000000217 -0.000000458 -0.000001513 12 6 0.000000201 -0.000001400 0.000001440 13 6 -0.000000088 0.000000383 0.000000384 14 6 -0.000000039 0.000001029 -0.000002756 15 6 0.000000310 -0.000001099 -0.000001701 16 6 0.000000162 -0.000000884 0.000000232 17 6 -0.000000490 0.000001943 0.000000579 18 6 0.000000346 -0.000001128 -0.000001728 19 6 0.000000063 -0.000000604 0.000000165 20 6 -0.000000517 0.000002254 0.000000770 21 6 0.000000169 -0.000001961 0.000003961 22 6 0.000000706 -0.000002761 -0.000001944 23 6 -0.000000194 0.000000976 0.000000533 24 6 0.000000099 -0.000000304 -0.000001593 25 6 -0.000000357 0.000000091 0.000005338 26 6 0.000000376 -0.000001144 -0.000001978 27 6 -0.000000202 0.000001334 -0.000001038 28 6 0.000000215 -0.000000336 -0.000001898 29 6 -0.000000358 0.000002118 -0.000000890 30 6 -0.000000148 0.000001277 -0.000001311 31 6 -0.000000433 0.000002071 -0.000001161 32 1 0.000000408 -0.000001439 -0.000001943 33 1 0.000000186 -0.000001425 0.000001598 34 1 0.000000447 -0.000002611 0.000001027 35 1 -0.000000255 0.000002006 -0.000002402 36 1 -0.000000136 0.000001475 -0.000002698 37 1 0.000000118 0.000000669 -0.000004025 38 1 -0.000000417 0.000001558 0.000001891 39 1 -0.000000621 0.000002901 0.000000820 40 1 0.000000334 -0.000001599 0.000000063 41 1 -0.000000756 0.000003479 0.000000998 42 1 0.000000401 -0.000003152 0.000003458 43 1 0.000000898 -0.000003728 -0.000002050 44 1 -0.000000585 0.000001014 0.000006222 45 1 0.000000624 -0.000002397 -0.000002416 46 1 -0.000000347 0.000001954 -0.000000736 47 1 0.000000321 -0.000000994 -0.000002179 48 1 -0.000000653 0.000003375 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001707 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 0.000000020 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 16 17 18 74 DE= -4.32D-11 DEPred=-2.82D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00266 0.00347 0.00460 0.00575 Eigenvalues --- 0.00880 0.00930 0.01287 0.01474 0.01494 Eigenvalues --- 0.01581 0.01843 0.01955 0.02088 0.02109 Eigenvalues --- 0.02149 0.02154 0.02186 0.02190 0.02196 Eigenvalues --- 0.02203 0.02212 0.02219 0.02237 0.02247 Eigenvalues --- 0.02273 0.02281 0.02291 0.02309 0.02479 Eigenvalues --- 0.02503 0.02701 0.02789 0.02905 0.04076 Eigenvalues --- 0.04880 0.05146 0.05295 0.05635 0.05704 Eigenvalues --- 0.05732 0.05827 0.06718 0.07027 0.07103 Eigenvalues --- 0.07773 0.08423 0.08774 0.09241 0.12276 Eigenvalues --- 0.13906 0.14971 0.15360 0.15964 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16026 0.16047 0.16099 0.16282 0.17251 Eigenvalues --- 0.17531 0.19687 0.20427 0.20997 0.22077 Eigenvalues --- 0.22447 0.22761 0.23097 0.23742 0.24054 Eigenvalues --- 0.24237 0.24471 0.24905 0.24997 0.25130 Eigenvalues --- 0.25408 0.25970 0.26342 0.26951 0.27956 Eigenvalues --- 0.28361 0.29220 0.29890 0.30993 0.31569 Eigenvalues --- 0.32569 0.33706 0.34095 0.34219 0.34551 Eigenvalues --- 0.34574 0.34656 0.34972 0.35020 0.35112 Eigenvalues --- 0.35464 0.35484 0.35519 0.35619 0.35676 Eigenvalues --- 0.35698 0.35808 0.35926 0.36308 0.36518 Eigenvalues --- 0.36991 0.40081 0.40673 0.42110 0.42555 Eigenvalues --- 0.42903 0.43402 0.44414 0.45994 0.46086 Eigenvalues --- 0.46519 0.46805 0.47293 0.47588 0.47687 Eigenvalues --- 0.48102 0.49332 0.49671 0.50412 0.52260 Eigenvalues --- 0.52913 0.53314 0.55262 0.56543 0.60498 Eigenvalues --- 0.63571 0.66050 1.30340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.16605549D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79056 0.20944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.570487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550703 2.613050 2 9 0 -3.555458 -0.924284 1.740453 3 9 0 -6.938799 -0.986711 -1.491134 4 8 0 -0.783504 0.306812 -1.221870 5 7 0 -2.203783 2.004650 0.784482 6 7 0 1.569204 -1.036958 0.238667 7 7 0 -1.994668 2.742603 -0.325312 8 7 0 -3.829726 3.466290 0.764804 9 7 0 8.696818 0.780407 -1.731145 10 6 0 -1.506663 -0.179498 -0.116716 11 6 0 -0.867567 -1.537869 0.290948 12 6 0 -1.387736 0.834061 1.046903 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783454 -2.491130 -0.903806 15 6 0 0.498720 -1.349543 0.899593 16 6 0 -3.934628 -0.764331 0.453198 17 6 0 -3.420327 -0.237591 -1.803042 18 6 0 2.669098 -0.932662 1.066650 19 6 0 -5.270063 -0.968426 0.152990 20 6 0 -4.752099 -0.433369 -2.158061 21 6 0 -3.306608 2.438582 1.412928 22 6 0 2.416191 -1.173740 2.389664 23 6 0 -5.651864 -0.795517 -1.168832 24 6 0 3.973883 -0.574163 0.479467 25 6 0 -2.993497 3.608020 -0.292591 26 6 0 5.158064 -0.666390 1.223129 27 6 0 4.034254 -0.132002 -0.848406 28 6 0 6.375317 -0.316856 0.660578 29 6 0 5.247063 0.218541 -1.422330 30 6 0 6.420956 0.127788 -0.666387 31 6 0 7.681616 0.489273 -1.256095 32 1 0 -1.519499 -1.969442 1.057606 33 1 0 -0.343404 1.144272 1.131732 34 1 0 -1.718783 0.407358 1.993565 35 1 0 -0.125091 -2.073242 -1.666097 36 1 0 -1.773498 -2.650972 -1.336802 37 1 0 -0.383535 -3.455385 -0.583214 38 1 0 -1.026489 1.241691 -1.341723 39 1 0 -2.695111 0.039259 -2.559142 40 1 0 -5.980299 -1.248891 0.920518 41 1 0 -5.093702 -0.310237 -3.178587 42 1 0 -3.674666 1.985522 2.323000 43 1 0 3.095482 -1.143393 3.228636 44 1 0 -3.115058 4.364800 -1.054166 45 1 0 5.135334 -1.024946 2.246395 46 1 0 3.117388 -0.064828 -1.421912 47 1 0 7.289529 -0.391422 1.238443 48 1 0 5.290728 0.562899 -2.449465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531295 4.239656 6.295503 0.000000 5 N 4.975464 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876959 7 N 5.885796 4.488821 6.301695 2.864230 1.349055 8 N 7.044981 4.506025 5.880885 4.817536 2.186429 9 N 9.345261 12.848199 15.736989 9.505796 11.253899 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569775 2.876076 6.369548 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138976 6.363686 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260925 9.942679 4.323665 5.696699 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820155 3.387930 5.775726 4.225241 1.341441 22 C 1.715290 6.012012 10.129729 5.047104 5.832917 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642228 11.096851 5.128684 6.701259 25 C 7.009101 4.999085 6.173610 4.079903 2.086752 26 C 4.698521 8.732674 12.401771 6.498259 7.843701 27 C 4.972872 8.058141 11.025040 4.852095 6.792989 28 C 6.073786 10.007767 13.503490 7.428411 8.888515 29 C 6.290301 9.423037 12.245513 6.034544 7.973413 30 C 6.755978 10.316423 13.431507 7.228061 8.945041 31 C 8.189679 11.715344 14.696609 8.467156 10.206931 32 H 2.789426 2.388256 6.068826 3.304396 4.041813 33 H 3.266477 3.868690 7.410786 2.536626 2.078904 34 H 3.217342 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969115 6.902013 2.509083 5.191868 36 H 4.818658 3.953016 5.428988 3.121182 5.134180 37 H 3.891862 4.676216 7.063296 3.836923 5.915731 38 H 5.159596 4.537284 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348217 3.909474 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677665 2.969940 5.834068 4.872678 2.128590 43 H 2.451437 6.818923 11.089976 6.079196 6.630707 44 H 7.964972 5.998188 6.591707 4.683113 3.127517 45 H 4.424201 8.706089 12.639433 6.988211 8.073307 46 H 4.904726 7.434117 10.098591 3.923657 6.120929 47 H 6.774717 10.869669 14.500009 8.468443 9.801541 48 H 7.116438 9.900613 12.364507 6.202328 8.288833 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960586 13.052128 0.000000 10 C 3.212864 2.969905 4.411969 10.374913 0.000000 11 C 2.488272 4.469069 5.834427 10.046926 1.555573 12 C 3.591303 2.427730 3.601601 10.460337 1.547726 13 C 4.647680 3.294076 4.151067 11.797863 1.531821 14 C 2.992468 5.403116 6.896006 10.062952 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514755 4.082660 4.243378 12.911661 2.561610 17 C 5.450045 3.619081 4.525502 12.160045 2.551310 18 C 1.380651 6.098839 7.853446 6.862629 4.405064 19 C 6.840148 4.972799 4.702722 14.201484 3.854650 20 C 6.787305 4.587940 4.959964 13.510324 3.842446 21 C 6.101788 2.198885 1.322839 12.518665 3.526181 22 C 2.315789 6.493420 7.948681 7.761832 4.760172 23 C 7.360922 5.157994 5.022164 14.445913 4.320777 24 C 2.460618 6.875479 8.792213 5.387743 5.526987 25 C 6.532710 1.321998 1.355526 12.113146 4.072702 26 C 3.739839 8.073442 9.903004 4.831535 6.815485 27 C 2.842031 6.699617 8.797291 4.832310 5.589221 28 C 4.878040 8.965986 10.884207 3.509087 7.921406 29 C 4.226326 7.747064 9.885319 3.508827 6.890275 30 C 5.071021 8.819088 10.875220 2.595990 7.952592 31 C 6.474973 9.978693 12.060583 1.158044 9.282776 32 H 3.328705 4.933723 5.913550 10.941294 2.140817 33 H 3.035358 2.721087 4.204860 9.489682 2.159667 34 H 3.997071 3.302526 3.914461 11.067853 2.200609 35 H 2.751845 5.337170 7.093660 9.272196 2.809909 36 H 4.032469 5.492056 6.787173 11.025306 2.769114 37 H 3.215193 6.409159 7.848756 10.085260 3.494348 38 H 3.798355 2.055042 4.152642 9.742029 1.936747 39 H 5.212520 3.576127 4.907190 11.446000 2.725016 40 H 7.583195 5.776624 5.184800 15.052147 4.715175 41 H 7.523302 5.202406 5.604474 13.909099 4.717944 42 H 6.401406 3.226317 2.155155 13.074479 3.916600 43 H 3.358685 7.324011 8.676299 7.724985 5.770634 44 H 7.265861 2.101910 2.150981 12.362305 4.910845 45 H 4.092480 8.464339 10.136007 5.635981 7.100367 46 H 2.469703 5.934417 8.094005 5.651556 4.806093 47 H 5.842806 9.922890 11.778970 3.488853 8.902492 48 H 4.861619 7.895577 10.096727 3.487798 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431163 6.002968 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572436 7.019642 5.312294 3.585314 25 C 5.598238 3.473840 4.010421 6.515942 6.180155 26 C 6.159275 6.717879 8.317083 6.569259 4.720261 27 C 5.225173 5.824384 7.024716 5.364593 4.127700 28 C 7.354378 7.857407 9.422428 7.643479 5.971429 29 C 6.588551 7.106091 8.298944 6.631615 5.513345 30 C 7.537472 8.025576 9.413560 7.669331 6.301404 31 C 8.921389 9.363537 10.722140 8.981332 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721650 1.089879 2.897611 4.203668 3.033282 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159447 5.044433 3.426071 5.646106 6.479835 41 H 5.604014 5.735711 3.423558 5.339397 6.999063 42 H 4.941996 2.860827 3.752117 6.229911 5.528643 43 H 4.948876 5.363723 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797646 7.243119 7.037776 45 H 6.334168 6.888043 8.583624 6.863346 4.839156 46 H 4.580786 5.215284 6.173514 4.622980 3.727908 47 H 8.291580 8.765468 10.410263 8.612262 6.866433 48 H 7.060290 7.543209 8.550210 6.972220 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185366 6.869808 4.129201 4.805153 22 C 6.652099 7.247075 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745804 1.475049 9.258109 9.116970 25 C 4.534245 4.153597 7.384464 5.130804 4.785966 26 C 9.125757 9.106612 2.508055 10.487243 10.473685 27 C 8.099203 7.516200 2.484381 9.395356 8.888532 28 C 10.321735 10.101008 3.778912 11.674634 11.479446 29 C 9.422691 8.687730 3.763801 10.700489 10.047364 30 C 10.454065 9.913443 4.266664 11.770854 11.286149 31 C 11.808062 11.139149 5.704594 13.109402 12.500483 32 H 2.765945 3.846527 4.315013 3.985862 4.811418 33 H 4.123113 4.471007 3.659652 5.449165 5.722611 34 H 2.942032 4.210158 4.680633 4.229904 5.209973 35 H 4.551619 3.774513 4.071403 5.567804 4.933601 36 H 3.381420 2.958688 5.335338 4.156490 3.803195 37 H 4.574515 4.589585 4.290075 5.532189 5.540494 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335480 4.693734 7.094896 3.997505 5.204978 43 H 7.567641 8.282151 2.213683 8.914738 9.544902 44 H 5.408496 4.672901 8.125111 5.877463 5.188536 45 H 9.249200 9.498274 2.735441 10.614040 10.840227 46 H 7.330503 6.551093 2.673395 8.581733 7.912430 47 H 11.257770 11.134420 4.655195 12.619608 12.511547 48 H 9.761875 8.771610 4.633866 10.983990 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756585 8.826067 0.000000 24 C 7.934327 2.536681 9.768362 0.000000 25 C 2.091511 7.702236 5.217839 8.162789 0.000000 26 C 9.018179 3.022594 11.072158 1.401365 9.328233 27 C 8.099987 3.766755 9.714103 1.400856 7.980349 28 C 10.094461 4.404392 12.174931 2.421961 10.202346 29 C 9.280763 4.948088 10.948935 2.422024 8.981744 30 C 10.212191 5.203035 12.118496 2.791753 10.044087 31 C 11.474518 6.616787 13.395521 4.229700 11.163018 32 H 4.769769 4.230505 4.838550 5.697218 5.924845 33 H 3.245750 3.817189 6.102059 4.692274 3.888669 34 H 2.642764 4.444634 5.188139 5.971794 4.134688 35 H 6.321313 4.869950 5.694302 4.863360 6.510838 36 H 5.984563 5.798470 4.302633 6.375293 6.461714 37 H 6.875157 4.677859 5.930695 5.330836 7.535784 38 H 3.770888 5.622242 5.057094 5.622970 3.251048 39 H 4.680600 7.217164 3.372270 7.354245 4.238200 40 H 4.581326 8.524381 2.163054 9.986768 5.829426 41 H 5.641960 9.388799 2.141532 9.781213 5.300242 42 H 1.081185 6.861772 4.882251 8.273506 3.152428 43 H 7.557388 1.079922 9.796673 2.941689 8.488265 44 H 3.135850 8.551614 5.751296 8.774878 1.080504 45 H 9.162810 2.726978 11.317246 2.161991 9.694778 46 H 7.454603 4.031064 8.803280 2.146684 7.218594 47 H 10.968933 5.068211 13.169583 3.406310 11.139131 48 H 9.609915 5.890335 11.100705 3.406705 9.085883 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152498 8.075691 7.531514 8.391743 33 H 5.792495 4.971288 6.891886 6.215588 7.072697 34 H 7.002680 6.439343 8.235035 7.760606 8.567898 35 H 6.183736 4.662315 7.124157 5.845659 6.978158 36 H 7.651037 6.349309 8.708664 7.584834 8.678713 37 H 6.461477 5.534623 7.555095 6.775358 7.690718 38 H 6.961892 5.267021 7.824642 6.356948 7.560510 39 H 8.745048 6.945524 9.631515 8.025124 9.310910 40 H 11.157688 10.230728 12.393446 11.562697 12.577943 41 H 11.162466 9.422372 12.094529 10.502165 11.793658 42 H 9.287597 8.600532 10.443502 9.836003 10.691548 43 H 2.916133 4.304239 4.246811 5.302418 5.276920 44 H 9.947034 8.448445 10.720330 9.340883 10.442137 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398314 3.329251 0.000000 34 H 9.946583 2.562208 1.782545 0.000000 35 H 8.226741 3.061651 4.269415 4.699612 0.000000 36 H 9.963275 2.502437 4.747916 4.521915 1.777485 37 H 9.003319 2.488117 4.909123 4.831506 1.774753 38 H 8.740970 4.038715 2.567893 3.507069 3.450582 39 H 10.467899 4.300909 4.513771 4.670744 3.444589 40 H 13.942984 4.520700 6.127514 4.696286 6.453960 41 H 12.943877 5.785605 6.577217 6.217409 5.484789 42 H 12.000576 4.678430 3.636499 2.534681 6.707156 43 H 6.618990 5.166602 4.632100 5.206475 5.932547 44 H 11.472954 6.864985 4.778286 5.186482 7.124798 45 H 4.587357 6.825840 5.997045 7.006736 6.639171 46 H 4.600729 5.592520 4.467672 5.939444 3.821913 47 H 2.674336 8.951079 7.786617 9.075128 8.138885 48 H 2.673181 8.067930 6.701224 8.300479 6.074043 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095291 4.632517 2.390031 0.000000 40 H 4.975791 6.201096 5.988403 4.955787 0.000000 41 H 4.460377 6.230055 4.724909 2.501819 4.297649 42 H 6.205293 6.991501 4.582174 5.346286 4.212402 43 H 6.842733 5.655003 6.600565 8.272122 9.365273 44 H 7.148477 8.296885 3.768106 4.599089 6.604734 45 H 7.950801 6.661203 7.481999 9.248870 11.196670 46 H 5.533186 4.945275 4.345703 5.923619 9.468732 47 H 9.688958 8.460627 8.858921 10.691126 13.301303 48 H 7.840299 7.199080 6.449425 8.003740 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431174 7.513001 0.000000 44 H 5.503106 4.168857 9.340953 0.000000 45 H 11.600622 9.310472 2.267118 10.392884 0.000000 46 H 8.400484 8.022486 4.774031 7.655079 4.295394 47 H 13.147667 11.271189 4.702803 11.667611 2.461275 48 H 10.446549 10.255660 6.322291 9.330518 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731671265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003197 -0.000002017 2 9 0.000000481 -0.000002405 -0.000000158 3 9 -0.000000265 0.000001281 0.000000622 4 8 -0.000000347 0.000001381 0.000000662 5 7 0.000000094 -0.000001144 0.000003044 6 7 0.000000109 -0.000000247 -0.000001508 7 7 -0.000000283 0.000000258 0.000003967 8 7 -0.000000068 -0.000001190 0.000005234 9 7 -0.000000429 0.000002768 -0.000001116 10 6 0.000000071 -0.000000004 0.000000304 11 6 0.000000238 -0.000000465 -0.000001509 12 6 0.000000189 -0.000001389 0.000001475 13 6 -0.000000056 0.000000371 0.000000335 14 6 -0.000000035 0.000001023 -0.000002756 15 6 0.000000292 -0.000001027 -0.000001670 16 6 0.000000113 -0.000000913 0.000000247 17 6 -0.000000485 0.000001938 0.000000580 18 6 0.000000333 -0.000001092 -0.000001764 19 6 0.000000098 -0.000000600 0.000000189 20 6 -0.000000535 0.000002245 0.000000788 21 6 0.000000135 -0.000002025 0.000003925 22 6 0.000000713 -0.000002754 -0.000001903 23 6 -0.000000215 0.000000988 0.000000499 24 6 0.000000086 -0.000000310 -0.000001597 25 6 -0.000000381 0.000000076 0.000005296 26 6 0.000000414 -0.000001102 -0.000001952 27 6 -0.000000184 0.000001303 -0.000001087 28 6 0.000000222 -0.000000280 -0.000001947 29 6 -0.000000280 0.000002077 -0.000000862 30 6 -0.000000112 0.000001293 -0.000001351 31 6 -0.000000554 0.000002032 -0.000001096 32 1 0.000000417 -0.000001430 -0.000001957 33 1 0.000000176 -0.000001430 0.000001592 34 1 0.000000456 -0.000002591 0.000001021 35 1 -0.000000256 0.000002006 -0.000002399 36 1 -0.000000139 0.000001477 -0.000002701 37 1 0.000000113 0.000000668 -0.000004027 38 1 -0.000000428 0.000001558 0.000001881 39 1 -0.000000612 0.000002903 0.000000823 40 1 0.000000327 -0.000001597 0.000000058 41 1 -0.000000755 0.000003478 0.000000996 42 1 0.000000407 -0.000003150 0.000003460 43 1 0.000000907 -0.000003737 -0.000002034 44 1 -0.000000585 0.000001022 0.000006219 45 1 0.000000615 -0.000002368 -0.000002393 46 1 -0.000000351 0.000001927 -0.000000743 47 1 0.000000302 -0.000000966 -0.000002167 48 1 -0.000000659 0.000003340 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001705 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 0.000000037 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 16 17 18 75 DE= 3.32D-11 DEPred=-1.57D-12 R=-2.11D+01 Trust test=-2.11D+01 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00067 0.00273 0.00379 0.00463 0.00577 Eigenvalues --- 0.00878 0.00942 0.01342 0.01486 0.01495 Eigenvalues --- 0.01578 0.01843 0.01957 0.02088 0.02109 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02196 Eigenvalues --- 0.02203 0.02212 0.02219 0.02238 0.02247 Eigenvalues --- 0.02273 0.02281 0.02292 0.02309 0.02489 Eigenvalues --- 0.02504 0.02725 0.02789 0.02903 0.04071 Eigenvalues --- 0.04881 0.05156 0.05296 0.05636 0.05700 Eigenvalues --- 0.05736 0.05823 0.06738 0.07102 0.07197 Eigenvalues --- 0.07812 0.08473 0.08814 0.09258 0.12361 Eigenvalues --- 0.14296 0.15077 0.15402 0.15966 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16012 Eigenvalues --- 0.16030 0.16045 0.16100 0.16291 0.17252 Eigenvalues --- 0.17678 0.19964 0.20422 0.21226 0.22079 Eigenvalues --- 0.22487 0.22763 0.23070 0.23733 0.24095 Eigenvalues --- 0.24244 0.24472 0.24908 0.24997 0.25129 Eigenvalues --- 0.25441 0.25970 0.26359 0.26973 0.27983 Eigenvalues --- 0.28554 0.29225 0.29915 0.30994 0.31666 Eigenvalues --- 0.32663 0.33718 0.34102 0.34235 0.34563 Eigenvalues --- 0.34574 0.34655 0.34969 0.35044 0.35191 Eigenvalues --- 0.35469 0.35485 0.35541 0.35624 0.35682 Eigenvalues --- 0.35705 0.35802 0.35931 0.36324 0.36519 Eigenvalues --- 0.37099 0.40114 0.41009 0.42118 0.42699 Eigenvalues --- 0.43013 0.43462 0.44452 0.46056 0.46197 Eigenvalues --- 0.46495 0.46822 0.47305 0.47575 0.47689 Eigenvalues --- 0.48124 0.49519 0.49901 0.50547 0.52269 Eigenvalues --- 0.52915 0.53333 0.55255 0.56528 0.60566 Eigenvalues --- 0.63579 0.66121 1.30269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.36675499D-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: 0.29976 0.70024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 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0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 -0.00000 0.00000 0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 0.00000 -0.00000 0.00000 0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 -0.00000 -0.00000 0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 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0.00000 0.00000 -0.00407 D25 3.13230 -0.00000 -0.00000 0.00000 -0.00000 3.13230 D26 0.01601 0.00000 0.00000 -0.00000 0.00000 0.01601 D27 -3.13316 0.00000 -0.00000 0.00000 -0.00000 -3.13316 D28 -0.00732 -0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 -0.00000 0.00000 -0.00000 3.13961 D30 -0.92874 -0.00000 0.00000 0.00000 0.00000 -0.92874 D31 1.22458 0.00000 0.00000 -0.00000 -0.00000 1.22458 D32 -3.00909 -0.00000 -0.00000 0.00000 0.00000 -3.00909 D33 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84150 -0.00000 0.00000 -0.00000 -0.00000 -0.84151 D35 1.20801 -0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16520 -0.00000 -0.00000 0.00000 -0.00000 1.16520 D37 -2.96467 0.00000 -0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91515 -0.00000 -0.00000 0.00000 -0.00000 -0.91515 D39 1.29056 0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 -0.00000 -0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.267201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550703 2.613050 2 9 0 -3.555459 -0.924285 1.740453 3 9 0 -6.938799 -0.986710 -1.491135 4 8 0 -0.783504 0.306812 -1.221869 5 7 0 -2.203783 2.004649 0.784484 6 7 0 1.569204 -1.036959 0.238667 7 7 0 -1.994668 2.742604 -0.325310 8 7 0 -3.829727 3.466290 0.764806 9 7 0 8.696818 0.780406 -1.731146 10 6 0 -1.506663 -0.179498 -0.116715 11 6 0 -0.867567 -1.537869 0.290948 12 6 0 -1.387736 0.834061 1.046904 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783454 -2.491129 -0.903807 15 6 0 0.498720 -1.349544 0.899592 16 6 0 -3.934628 -0.764331 0.453198 17 6 0 -3.420327 -0.237590 -1.803042 18 6 0 2.669098 -0.932662 1.066650 19 6 0 -5.270063 -0.968426 0.152989 20 6 0 -4.752098 -0.433368 -2.158061 21 6 0 -3.306609 2.438581 1.412929 22 6 0 2.416191 -1.173740 2.389664 23 6 0 -5.651864 -0.795516 -1.168833 24 6 0 3.973883 -0.574164 0.479467 25 6 0 -2.993498 3.608020 -0.292589 26 6 0 5.158063 -0.666384 1.223131 27 6 0 4.034254 -0.132008 -0.848408 28 6 0 6.375316 -0.316850 0.660580 29 6 0 5.247064 0.218534 -1.422332 30 6 0 6.420956 0.127787 -0.666388 31 6 0 7.681616 0.489273 -1.256096 32 1 0 -1.519499 -1.969443 1.057605 33 1 0 -0.343404 1.144272 1.131733 34 1 0 -1.718784 0.407357 1.993565 35 1 0 -0.125091 -2.073240 -1.666098 36 1 0 -1.773498 -2.650971 -1.336804 37 1 0 -0.383535 -3.455384 -0.583215 38 1 0 -1.026489 1.241692 -1.341722 39 1 0 -2.695110 0.039260 -2.559142 40 1 0 -5.980300 -1.248891 0.920517 41 1 0 -5.093701 -0.310236 -3.178588 42 1 0 -3.674666 1.985521 2.323001 43 1 0 3.095482 -1.143394 3.228636 44 1 0 -3.115058 4.364801 -1.054163 45 1 0 5.135333 -1.024936 2.246398 46 1 0 3.117389 -0.064838 -1.421915 47 1 0 7.289528 -0.391413 1.238445 48 1 0 5.290729 0.562888 -2.449469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975463 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341370 8.682215 3.078007 4.876959 7 N 5.885796 4.488821 6.301695 2.864230 1.349055 8 N 7.044980 4.506024 5.880885 4.817536 2.186429 9 N 9.345261 12.848200 15.736988 9.505795 11.253900 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569775 2.876076 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138976 6.363686 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260925 9.942679 4.323665 5.696699 19 C 6.536531 2.337062 2.342681 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593083 21 C 5.820155 3.387929 5.775726 4.225241 1.341441 22 C 1.715290 6.012013 10.129729 5.047103 5.832917 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642229 11.096850 5.128684 6.701259 25 C 7.009101 4.999084 6.173610 4.079903 2.086752 26 C 4.698521 8.732674 12.401771 6.498258 7.843699 27 C 4.972872 8.058142 11.025040 4.852095 6.792993 28 C 6.073787 10.007767 13.503490 7.428410 8.888513 29 C 6.290301 9.423038 12.245513 6.034544 7.973416 30 C 6.755978 10.316424 13.431506 7.228060 8.945042 31 C 8.189679 11.715345 14.696608 8.467155 10.206931 32 H 2.789426 2.388257 6.068826 3.304396 4.041813 33 H 3.266476 3.868690 7.410786 2.536626 2.078904 34 H 3.217342 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969116 6.902012 2.509083 5.191868 36 H 4.818658 3.953016 5.428988 3.121182 5.134180 37 H 3.891862 4.676216 7.063296 3.836923 5.915731 38 H 5.159596 4.537284 6.320087 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909474 40 H 6.953986 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677665 2.969940 5.834068 4.872678 2.128591 43 H 2.451437 6.818923 11.089976 6.079196 6.630706 44 H 7.964972 5.998188 6.591707 4.683113 3.127517 45 H 4.424201 8.706089 12.639433 6.988209 8.073302 46 H 4.904726 7.434119 10.098591 3.923660 6.120935 47 H 6.774717 10.869669 14.500009 8.468442 9.801538 48 H 7.116439 9.900615 12.364506 6.202329 8.288839 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960586 13.052129 0.000000 10 C 3.212864 2.969906 4.411970 10.374913 0.000000 11 C 2.488272 4.469069 5.834428 10.046925 1.555573 12 C 3.591303 2.427730 3.601601 10.460338 1.547726 13 C 4.647680 3.294076 4.151067 11.797863 1.531821 14 C 2.992467 5.403116 6.896006 10.062951 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514755 4.082660 4.243378 12.911661 2.561610 17 C 5.450045 3.619081 4.525503 12.160044 2.551310 18 C 1.380651 6.098839 7.853446 6.862629 4.405064 19 C 6.840148 4.972799 4.702722 14.201484 3.854650 20 C 6.787304 4.587940 4.959965 13.510324 3.842446 21 C 6.101789 2.198885 1.322839 12.518666 3.526182 22 C 2.315789 6.493420 7.948681 7.761832 4.760172 23 C 7.360922 5.157994 5.022164 14.445912 4.320777 24 C 2.460618 6.875479 8.792213 5.387743 5.526987 25 C 6.532711 1.321998 1.355526 12.113147 4.072702 26 C 3.739840 8.073440 9.903001 4.831535 6.815484 27 C 2.842031 6.699621 8.797295 4.832310 5.589222 28 C 4.878040 8.965984 10.884205 3.509087 7.921405 29 C 4.226326 7.747068 9.885323 3.508827 6.890275 30 C 5.071021 8.819089 10.875221 2.595990 7.952592 31 C 6.474973 9.978694 12.060584 1.158044 9.282775 32 H 3.328705 4.933723 5.913550 10.941294 2.140817 33 H 3.035359 2.721087 4.204860 9.489683 2.159667 34 H 3.997071 3.302526 3.914461 11.067854 2.200609 35 H 2.751844 5.337170 7.093661 9.272195 2.809909 36 H 4.032469 5.492056 6.787173 11.025305 2.769114 37 H 3.215192 6.409159 7.848756 10.085259 3.494348 38 H 3.798356 2.055042 4.152642 9.742029 1.936747 39 H 5.212520 3.576128 4.907191 11.445999 2.725016 40 H 7.583195 5.776623 5.184799 15.052147 4.715175 41 H 7.523302 5.202406 5.604475 13.909097 4.717944 42 H 6.401407 3.226317 2.155155 13.074480 3.916601 43 H 3.358685 7.324011 8.676299 7.724985 5.770633 44 H 7.265861 2.101910 2.150981 12.362306 4.910845 45 H 4.092481 8.464334 10.136002 5.635981 7.100365 46 H 2.469702 5.934425 8.094012 5.651556 4.806095 47 H 5.842806 9.922887 11.778965 3.488853 8.902491 48 H 4.861618 7.895582 10.096733 3.487798 7.224778 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494032 17 C 3.548536 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854391 5.829368 20 C 4.723045 4.816338 2.436794 4.643024 6.144894 21 C 4.797909 2.527950 3.431163 6.002968 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572436 7.019642 5.312293 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159275 6.717878 8.317082 6.569261 4.720261 27 C 5.225173 5.824386 7.024716 5.364591 4.127699 28 C 7.354378 7.857406 9.422427 7.643480 5.971429 29 C 6.588550 7.106094 8.298944 6.631613 5.513345 30 C 7.537472 8.025576 9.413560 7.669330 6.301404 31 C 8.921389 9.363538 10.722140 8.981331 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033282 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735005 3.917207 2.133553 3.577350 4.908378 40 H 5.159448 5.044433 3.426071 5.646106 6.479835 41 H 5.604014 5.735711 3.423558 5.339396 6.999063 42 H 4.941996 2.860827 3.752117 6.229911 5.528644 43 H 4.948876 5.363723 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797646 7.243119 7.037776 45 H 6.334169 6.888040 8.583623 6.863349 4.839157 46 H 4.580785 5.215289 6.173515 4.622975 3.727907 47 H 8.291581 8.765465 10.410262 8.612264 6.866434 48 H 7.060289 7.543213 8.550210 6.972216 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402078 4.185367 6.869808 4.129201 4.805154 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745803 1.475049 9.258109 9.116969 25 C 4.534245 4.153597 7.384464 5.130804 4.785967 26 C 9.125757 9.106611 2.508055 10.487243 10.473684 27 C 8.099204 7.516199 2.484381 9.395356 8.888532 28 C 10.321735 10.101007 3.778912 11.674634 11.479446 29 C 9.422691 8.687730 3.763801 10.700490 10.047364 30 C 10.454066 9.913442 4.266664 11.770854 11.286148 31 C 11.808063 11.139148 5.704594 13.109401 12.500483 32 H 2.765946 3.846527 4.315013 3.985863 4.811418 33 H 4.123113 4.471007 3.659652 5.449165 5.722611 34 H 2.942032 4.210158 4.680633 4.229904 5.209973 35 H 4.551619 3.774513 4.071402 5.567804 4.933600 36 H 3.381420 2.958687 5.335338 4.156490 3.803194 37 H 4.574515 4.589584 4.290075 5.532190 5.540494 38 H 3.962719 2.851587 4.917869 5.012654 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335480 4.693734 7.094896 3.997505 5.204979 43 H 7.567642 8.282151 2.213683 8.914739 9.544902 44 H 5.408495 4.672902 8.125111 5.877463 5.188537 45 H 9.249199 9.498274 2.735441 10.614040 10.840227 46 H 7.330504 6.551094 2.673395 8.581734 7.912430 47 H 11.257769 11.134419 4.655195 12.619607 12.511546 48 H 9.761875 8.771610 4.633866 10.983991 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756585 8.826067 0.000000 24 C 7.934327 2.536681 9.768362 0.000000 25 C 2.091511 7.702236 5.217839 8.162789 0.000000 26 C 9.018177 3.022594 11.072158 1.401365 9.328231 27 C 8.099991 3.766755 9.714103 1.400856 7.980354 28 C 10.094459 4.404392 12.174931 2.421961 10.202344 29 C 9.280767 4.948089 10.948935 2.422024 8.981748 30 C 10.212191 5.203035 12.118495 2.791754 10.044087 31 C 11.474519 6.616788 13.395521 4.229700 11.163019 32 H 4.769769 4.230505 4.838551 5.697218 5.924845 33 H 3.245750 3.817189 6.102059 4.692274 3.888669 34 H 2.642764 4.444634 5.188139 5.971795 4.134688 35 H 6.321313 4.869950 5.694302 4.863360 6.510838 36 H 5.984563 5.798471 4.302632 6.375293 6.461714 37 H 6.875157 4.677860 5.930695 5.330836 7.535785 38 H 3.770888 5.622241 5.057094 5.622969 3.251048 39 H 4.680601 7.217163 3.372270 7.354244 4.238201 40 H 4.581326 8.524382 2.163054 9.986768 5.829425 41 H 5.641961 9.388799 2.141532 9.781212 5.300243 42 H 1.081185 6.861771 4.882252 8.273506 3.152428 43 H 7.557387 1.079922 9.796673 2.941690 8.488264 44 H 3.135850 8.551613 5.751296 8.774878 1.080504 45 H 9.162806 2.726977 11.317246 2.161991 9.694773 46 H 7.454609 4.031064 8.803280 2.146684 7.218601 47 H 10.968930 5.068210 13.169583 3.406310 11.139127 48 H 9.609920 5.890336 11.100704 3.406705 9.085889 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805527 6.152498 8.075692 7.531514 8.391743 33 H 5.792493 4.971292 6.891884 6.215591 7.072698 34 H 7.002679 6.439346 8.235034 7.760608 8.567898 35 H 6.183737 4.662312 7.124158 5.845656 6.978157 36 H 7.651038 6.349306 8.708664 7.584831 8.678712 37 H 6.461479 5.534620 7.555097 6.775355 7.690717 38 H 6.961890 5.267023 7.824640 6.356950 7.560510 39 H 8.745047 6.945523 9.631514 8.025123 9.310909 40 H 11.157689 10.230729 12.393446 11.562697 12.577943 41 H 11.162466 9.422371 12.094528 10.502164 11.793657 42 H 9.287595 8.600536 10.443501 9.836007 10.691549 43 H 2.916132 4.304240 4.246810 5.302419 5.276920 44 H 9.947031 8.448450 10.720327 9.340887 10.442137 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398315 3.329251 0.000000 34 H 9.946583 2.562208 1.782545 0.000000 35 H 8.226740 3.061651 4.269415 4.699612 0.000000 36 H 9.963274 2.502437 4.747916 4.521915 1.777485 37 H 9.003318 2.488117 4.909123 4.831506 1.774753 38 H 8.740970 4.038715 2.567893 3.507069 3.450582 39 H 10.467898 4.300908 4.513771 4.670745 3.444588 40 H 13.942984 4.520700 6.127514 4.696287 6.453960 41 H 12.943876 5.785605 6.577217 6.217409 5.484788 42 H 12.000576 4.678431 3.636499 2.534681 6.707156 43 H 6.618991 5.166602 4.632100 5.206475 5.932547 44 H 11.472954 6.864985 4.778286 5.186482 7.124798 45 H 4.587357 6.825841 5.997041 7.006733 6.639173 46 H 4.600729 5.592519 4.467679 5.939448 3.821908 47 H 2.674336 8.951080 7.786614 9.075126 8.138887 48 H 2.673181 8.067929 6.701229 8.300483 6.074039 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095290 4.632516 2.390031 0.000000 40 H 4.975791 6.201096 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205293 6.991501 4.582174 5.346287 4.212402 43 H 6.842733 5.655003 6.600564 8.272122 9.365274 44 H 7.148477 8.296886 3.768106 4.599090 6.604734 45 H 7.950803 6.661208 7.481996 9.248869 11.196670 46 H 5.533182 4.945269 4.345708 5.923619 9.468733 47 H 9.688960 8.460630 8.858918 10.691125 13.301303 48 H 7.840295 7.199076 6.449429 8.003740 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431174 7.513001 0.000000 44 H 5.503106 4.168857 9.340952 0.000000 45 H 11.600621 9.310468 2.267116 10.392879 0.000000 46 H 8.400483 8.022492 4.774033 7.655086 4.295394 47 H 13.147666 11.271185 4.702803 11.667606 2.461275 48 H 10.446548 10.255665 6.322292 9.330525 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731477748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1344 232. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 -0.000003163 -0.000001952 2 9 0.000000489 -0.000002414 -0.000000154 3 9 -0.000000305 0.000001277 0.000000612 4 8 -0.000000339 0.000001398 0.000000679 5 7 0.000000015 -0.000001147 0.000003106 6 7 0.000000172 -0.000000218 -0.000001579 7 7 -0.000000260 0.000000227 0.000003935 8 7 -0.000000061 -0.000001254 0.000005290 9 7 -0.000000500 0.000002746 -0.000001080 10 6 -0.000000009 0.000000007 0.000000266 11 6 0.000000174 -0.000000461 -0.000001578 12 6 0.000000194 -0.000001403 0.000001458 13 6 -0.000000107 0.000000352 0.000000343 14 6 -0.000000042 0.000001024 -0.000002760 15 6 0.000000313 -0.000001060 -0.000001656 16 6 0.000000177 -0.000000877 0.000000147 17 6 -0.000000427 0.000001930 0.000000671 18 6 0.000000313 -0.000001120 -0.000001693 19 6 0.000000107 -0.000000607 0.000000216 20 6 -0.000000495 0.000002262 0.000000756 21 6 0.000000160 -0.000001991 0.000003915 22 6 0.000000689 -0.000002752 -0.000001912 23 6 -0.000000225 0.000000978 0.000000538 24 6 0.000000173 -0.000000308 -0.000001570 25 6 -0.000000376 0.000000109 0.000005276 26 6 0.000000314 -0.000001156 -0.000001979 27 6 -0.000000232 0.000001321 -0.000001012 28 6 0.000000180 -0.000000389 -0.000001785 29 6 -0.000000427 0.000002137 -0.000000956 30 6 -0.000000192 0.000001274 -0.000001316 31 6 -0.000000244 0.000002125 -0.000001244 32 1 0.000000414 -0.000001436 -0.000001934 33 1 0.000000195 -0.000001423 0.000001597 34 1 0.000000456 -0.000002590 0.000001025 35 1 -0.000000259 0.000002005 -0.000002394 36 1 -0.000000126 0.000001481 -0.000002690 37 1 0.000000118 0.000000662 -0.000004022 38 1 -0.000000420 0.000001550 0.000001878 39 1 -0.000000633 0.000002902 0.000000826 40 1 0.000000321 -0.000001600 0.000000057 41 1 -0.000000766 0.000003481 0.000000982 42 1 0.000000424 -0.000003137 0.000003429 43 1 0.000000870 -0.000003736 -0.000002071 44 1 -0.000000587 0.000001031 0.000006206 45 1 0.000000633 -0.000002389 -0.000002440 46 1 -0.000000346 0.000001963 -0.000000739 47 1 0.000000351 -0.000000996 -0.000002175 48 1 -0.000000643 0.000003387 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000021 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 16 17 18 76 DE= 1.36D-11 DEPred=-3.27D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00267 0.00335 0.00464 0.00576 Eigenvalues --- 0.00880 0.00929 0.01288 0.01474 0.01494 Eigenvalues --- 0.01581 0.01843 0.01958 0.02088 0.02109 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02196 Eigenvalues --- 0.02203 0.02212 0.02219 0.02237 0.02244 Eigenvalues --- 0.02272 0.02281 0.02292 0.02309 0.02477 Eigenvalues --- 0.02503 0.02698 0.02788 0.02910 0.04076 Eigenvalues --- 0.04878 0.05139 0.05289 0.05635 0.05697 Eigenvalues --- 0.05730 0.05832 0.06715 0.07007 0.07080 Eigenvalues --- 0.07783 0.08433 0.08793 0.09247 0.12254 Eigenvalues --- 0.14049 0.15001 0.15391 0.15961 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16028 0.16047 0.16100 0.16279 0.17248 Eigenvalues --- 0.17543 0.19784 0.20451 0.21138 0.22077 Eigenvalues --- 0.22464 0.22761 0.23058 0.23728 0.24063 Eigenvalues --- 0.24237 0.24461 0.24905 0.24996 0.25122 Eigenvalues --- 0.25414 0.25966 0.26343 0.26907 0.27960 Eigenvalues --- 0.28446 0.29231 0.29918 0.30977 0.31592 Eigenvalues --- 0.32628 0.33730 0.34090 0.34214 0.34553 Eigenvalues --- 0.34573 0.34642 0.34973 0.35030 0.35130 Eigenvalues --- 0.35464 0.35484 0.35524 0.35619 0.35673 Eigenvalues --- 0.35699 0.35803 0.35929 0.36320 0.36532 Eigenvalues --- 0.37015 0.40113 0.40748 0.42116 0.42593 Eigenvalues --- 0.42909 0.43454 0.44390 0.45961 0.46086 Eigenvalues --- 0.46519 0.46794 0.47267 0.47556 0.47684 Eigenvalues --- 0.48123 0.49413 0.49704 0.50453 0.52278 Eigenvalues --- 0.52915 0.53302 0.55253 0.56533 0.60475 Eigenvalues --- 0.63552 0.66078 1.30269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.03918205D-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: 0.63764 0.36236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.415159D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550702 2.613051 2 9 0 -3.555459 -0.924285 1.740453 3 9 0 -6.938798 -0.986711 -1.491136 4 8 0 -0.783504 0.306813 -1.221869 5 7 0 -2.203784 2.004650 0.784484 6 7 0 1.569205 -1.036958 0.238668 7 7 0 -1.994668 2.742604 -0.325310 8 7 0 -3.829729 3.466289 0.764805 9 7 0 8.696818 0.780404 -1.731147 10 6 0 -1.506663 -0.179498 -0.116715 11 6 0 -0.867567 -1.537869 0.290949 12 6 0 -1.387737 0.834062 1.046905 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783454 -2.491129 -0.903806 15 6 0 0.498720 -1.349543 0.899593 16 6 0 -3.934629 -0.764331 0.453198 17 6 0 -3.420327 -0.237590 -1.803042 18 6 0 2.669098 -0.932662 1.066650 19 6 0 -5.270063 -0.968426 0.152989 20 6 0 -4.752098 -0.433368 -2.158061 21 6 0 -3.306611 2.438581 1.412928 22 6 0 2.416191 -1.173739 2.389664 23 6 0 -5.651863 -0.795517 -1.168833 24 6 0 3.973883 -0.574164 0.479467 25 6 0 -2.993499 3.608020 -0.292589 26 6 0 5.158064 -0.666386 1.223130 27 6 0 4.034254 -0.132006 -0.848408 28 6 0 6.375317 -0.316853 0.660579 29 6 0 5.247064 0.218536 -1.422332 30 6 0 6.420957 0.127786 -0.666389 31 6 0 7.681617 0.489271 -1.256096 32 1 0 -1.519498 -1.969442 1.057606 33 1 0 -0.343405 1.144273 1.131734 34 1 0 -1.718785 0.407357 1.993566 35 1 0 -0.125091 -2.073240 -1.666097 36 1 0 -1.773498 -2.650970 -1.336803 37 1 0 -0.383534 -3.455383 -0.583214 38 1 0 -1.026489 1.241693 -1.341721 39 1 0 -2.695110 0.039261 -2.559142 40 1 0 -5.980300 -1.248892 0.920516 41 1 0 -5.093700 -0.310236 -3.178588 42 1 0 -3.674669 1.985520 2.323000 43 1 0 3.095483 -1.143392 3.228636 44 1 0 -3.115059 4.364801 -1.054163 45 1 0 5.135334 -1.024940 2.246396 46 1 0 3.117389 -0.064835 -1.421914 47 1 0 7.289529 -0.391417 1.238444 48 1 0 5.290729 0.562891 -2.449468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975464 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341370 8.682215 3.078007 4.876960 7 N 5.885796 4.488822 6.301695 2.864231 1.349055 8 N 7.044981 4.506025 5.880883 4.817535 2.186429 9 N 9.345261 12.848201 15.736988 9.505796 11.253902 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569775 2.876076 6.369548 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138976 6.363686 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981310 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260926 9.942679 4.323665 5.696701 19 C 6.536532 2.337062 2.342681 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820156 3.387929 5.775724 4.225240 1.341441 22 C 1.715290 6.012014 10.129729 5.047103 5.832918 23 C 7.480435 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642230 11.096850 5.128684 6.701261 25 C 7.009101 4.999085 6.173609 4.079903 2.086752 26 C 4.698521 8.732676 12.401771 6.498258 7.843702 27 C 4.972872 8.058142 11.025040 4.852095 6.792993 28 C 6.073786 10.007768 13.503490 7.428411 8.888516 29 C 6.290301 9.423039 12.245513 6.034544 7.973417 30 C 6.755978 10.316425 13.431506 7.228061 8.945044 31 C 8.189679 11.715346 14.696608 8.467156 10.206934 32 H 2.789426 2.388257 6.068827 3.304396 4.041813 33 H 3.266476 3.868690 7.410786 2.536626 2.078904 34 H 3.217343 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969116 6.902012 2.509083 5.191868 36 H 4.818658 3.953015 5.428987 3.121182 5.134180 37 H 3.891862 4.676216 7.063296 3.836923 5.915731 38 H 5.159595 4.537284 6.320087 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348216 3.909474 40 H 6.953986 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677666 2.969939 5.834066 4.872677 2.128591 43 H 2.451437 6.818924 11.089977 6.079196 6.630707 44 H 7.964972 5.998188 6.591707 4.683113 3.127517 45 H 4.424201 8.706090 12.639434 6.988209 8.073305 46 H 4.904726 7.434119 10.098591 3.923659 6.120935 47 H 6.774717 10.869670 14.500009 8.468442 9.801541 48 H 7.116439 9.900615 12.364506 6.202329 8.288839 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960588 13.052132 0.000000 10 C 3.212865 2.969906 4.411969 10.374914 0.000000 11 C 2.488272 4.469070 5.834427 10.046926 1.555573 12 C 3.591304 2.427730 3.601601 10.460339 1.547726 13 C 4.647680 3.294077 4.151066 11.797864 1.531821 14 C 2.992467 5.403116 6.896005 10.062950 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514756 4.082660 4.243377 12.911662 2.561610 17 C 5.450045 3.619082 4.525502 12.160044 2.551310 18 C 1.380651 6.098840 7.853447 6.862629 4.405064 19 C 6.840148 4.972799 4.702721 14.201484 3.854650 20 C 6.787304 4.587940 4.959963 13.510323 3.842446 21 C 6.101790 2.198885 1.322839 12.518669 3.526181 22 C 2.315789 6.493420 7.948682 7.761832 4.760172 23 C 7.360922 5.157995 5.022163 14.445912 4.320777 24 C 2.460618 6.875480 8.792215 5.387743 5.526987 25 C 6.532712 1.321998 1.355526 12.113149 4.072702 26 C 3.739840 8.073442 9.903004 4.831535 6.815485 27 C 2.842031 6.699621 8.797296 4.832310 5.589222 28 C 4.878040 8.965986 10.884209 3.509087 7.921406 29 C 4.226326 7.747068 9.885324 3.508827 6.890276 30 C 5.071021 8.819090 10.875223 2.595990 7.952593 31 C 6.474973 9.978695 12.060587 1.158044 9.282776 32 H 3.328704 4.933723 5.913550 10.941294 2.140817 33 H 3.035360 2.721086 4.204861 9.489685 2.159667 34 H 3.997073 3.302526 3.914461 11.067856 2.200609 35 H 2.751844 5.337170 7.093660 9.272194 2.809909 36 H 4.032468 5.492056 6.787172 11.025305 2.769114 37 H 3.215192 6.409159 7.848756 10.085258 3.494348 38 H 3.798356 2.055042 4.152642 9.742030 1.936747 39 H 5.212520 3.576128 4.907189 11.445999 2.725015 40 H 7.583195 5.776624 5.184799 15.052148 4.715175 41 H 7.523302 5.202406 5.604473 13.909097 4.717944 42 H 6.401408 3.226317 2.155155 13.074483 3.916600 43 H 3.358685 7.324011 8.676300 7.724985 5.770634 44 H 7.265862 2.101910 2.150981 12.362308 4.910845 45 H 4.092481 8.464337 10.136006 5.635981 7.100366 46 H 2.469702 5.934424 8.094011 5.651556 4.806095 47 H 5.842806 9.922889 11.778970 3.488853 8.902492 48 H 4.861619 7.895582 10.096734 3.487798 7.224779 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494032 17 C 3.548536 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424885 5.880402 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854390 5.829368 20 C 4.723045 4.816338 2.436794 4.643024 6.144894 21 C 4.797908 2.527950 3.431162 6.002967 5.393880 22 C 3.914111 4.506011 6.162181 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162049 6.512681 24 C 4.940031 5.572437 7.019642 5.312293 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159275 6.717880 8.317083 6.569260 4.720261 27 C 5.225173 5.824387 7.024716 5.364591 4.127700 28 C 7.354378 7.857408 9.422428 7.643479 5.971429 29 C 6.588550 7.106095 8.298944 6.631613 5.513345 30 C 7.537472 8.025578 9.413560 7.669329 6.301404 31 C 8.921389 9.363539 10.722140 8.981331 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033283 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735005 3.917206 2.133553 3.577350 4.908377 40 H 5.159448 5.044433 3.426071 5.646106 6.479835 41 H 5.604014 5.735710 3.423558 5.339396 6.999063 42 H 4.941996 2.860827 3.752116 6.229910 5.528644 43 H 4.948876 5.363724 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797647 7.243119 7.037776 45 H 6.334169 6.888042 8.583623 6.863347 4.839157 46 H 4.580786 5.215289 6.173515 4.622976 3.727908 47 H 8.291580 8.765468 10.410263 8.612263 6.866433 48 H 7.060289 7.543214 8.550210 6.972217 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402078 4.185365 6.869809 4.129200 4.805152 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745803 1.475049 9.258109 9.116969 25 C 4.534245 4.153596 7.384465 5.130804 4.785966 26 C 9.125757 9.106611 2.508055 10.487243 10.473684 27 C 8.099204 7.516199 2.484381 9.395356 8.888532 28 C 10.321735 10.101007 3.778912 11.674634 11.479446 29 C 9.422692 8.687730 3.763801 10.700490 10.047364 30 C 10.454066 9.913442 4.266664 11.770855 11.286148 31 C 11.808063 11.139148 5.704594 13.109402 12.500482 32 H 2.765946 3.846527 4.315013 3.985863 4.811418 33 H 4.123114 4.471007 3.659654 5.449165 5.722611 34 H 2.942032 4.210158 4.680634 4.229904 5.209973 35 H 4.551619 3.774513 4.071402 5.567803 4.933600 36 H 3.381419 2.958687 5.335338 4.156489 3.803194 37 H 4.574515 4.589584 4.290075 5.532189 5.540494 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335479 4.693732 7.094898 3.997503 5.204976 43 H 7.567642 8.282151 2.213683 8.914739 9.544903 44 H 5.408496 4.672902 8.125111 5.877463 5.188537 45 H 9.249200 9.498274 2.735441 10.614040 10.840227 46 H 7.330504 6.551093 2.673395 8.581733 7.912430 47 H 11.257770 11.134420 4.655195 12.619608 12.511546 48 H 9.761876 8.771609 4.633866 10.983991 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756583 8.826067 0.000000 24 C 7.934329 2.536681 9.768362 0.000000 25 C 2.091511 7.702236 5.217839 8.162790 0.000000 26 C 9.018180 3.022594 11.072158 1.401365 9.328233 27 C 8.099991 3.766755 9.714103 1.400856 7.980354 28 C 10.094463 4.404392 12.174931 2.421961 10.202346 29 C 9.280768 4.948089 10.948935 2.422024 8.981748 30 C 10.212194 5.203035 12.118495 2.791754 10.044089 31 C 11.474522 6.616788 13.395521 4.229700 11.163021 32 H 4.769769 4.230505 4.838551 5.697218 5.924845 33 H 3.245750 3.817189 6.102059 4.692276 3.888669 34 H 2.642764 4.444635 5.188139 5.971796 4.134688 35 H 6.321312 4.869950 5.694301 4.863359 6.510837 36 H 5.984562 5.798471 4.302632 6.375292 6.461714 37 H 6.875156 4.677859 5.930694 5.330835 7.535784 38 H 3.770887 5.622241 5.057094 5.622970 3.251048 39 H 4.680599 7.217163 3.372270 7.354244 4.238200 40 H 4.581325 8.524383 2.163054 9.986768 5.829426 41 H 5.641959 9.388799 2.141532 9.781212 5.300242 42 H 1.081185 6.861774 4.882249 8.273509 3.152428 43 H 7.557389 1.079922 9.796674 2.941689 8.488265 44 H 3.135850 8.551614 5.751296 8.774879 1.080504 45 H 9.162810 2.726977 11.317246 2.161991 9.694776 46 H 7.454609 4.031064 8.803279 2.146684 7.218600 47 H 10.968934 5.068210 13.169583 3.406310 11.139130 48 H 9.609921 5.890335 11.100704 3.406705 9.085889 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152498 8.075692 7.531514 8.391743 33 H 5.792495 4.971293 6.891887 6.215592 7.072700 34 H 7.002681 6.439347 8.235036 7.760610 8.567900 35 H 6.183736 4.662312 7.124157 5.845657 6.978157 36 H 7.651038 6.349307 8.708664 7.584831 8.678711 37 H 6.461477 5.534620 7.555095 6.775355 7.690716 38 H 6.961891 5.267023 7.824641 6.356950 7.560510 39 H 8.745047 6.945523 9.631514 8.025123 9.310909 40 H 11.157689 10.230729 12.393447 11.562698 12.577944 41 H 11.162465 9.422370 12.094528 10.502164 11.793657 42 H 9.287599 8.600537 10.443504 9.836008 10.691552 43 H 2.916133 4.304239 4.246810 5.302419 5.276920 44 H 9.947034 8.448449 10.720330 9.340887 10.442139 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398317 3.329251 0.000000 34 H 9.946586 2.562208 1.782545 0.000000 35 H 8.226739 3.061651 4.269415 4.699612 0.000000 36 H 9.963274 2.502437 4.747916 4.521915 1.777485 37 H 9.003317 2.488117 4.909123 4.831507 1.774753 38 H 8.740971 4.038715 2.567893 3.507069 3.450582 39 H 10.467898 4.300909 4.513771 4.670744 3.444588 40 H 13.942984 4.520701 6.127514 4.696286 6.453959 41 H 12.943875 5.785605 6.577217 6.217409 5.484787 42 H 12.000580 4.678430 3.636500 2.534681 6.707155 43 H 6.618991 5.166602 4.632101 5.206476 5.932547 44 H 11.472956 6.864985 4.778286 5.186482 7.124798 45 H 4.587357 6.825841 5.997044 7.006736 6.639172 46 H 4.600729 5.592519 4.467679 5.939448 3.821909 47 H 2.674336 8.951080 7.786617 9.075129 8.138886 48 H 2.673181 8.067929 6.701230 8.300484 6.074040 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095291 4.632516 2.390031 0.000000 40 H 4.975790 6.201096 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205292 6.991500 4.582173 5.346285 4.212400 43 H 6.842733 5.655003 6.600564 8.272122 9.365275 44 H 7.148477 8.296885 3.768106 4.599089 6.604734 45 H 7.950802 6.661206 7.481997 9.248869 11.196670 46 H 5.533183 4.945270 4.345707 5.923619 9.468733 47 H 9.688959 8.460628 8.858919 10.691125 13.301304 48 H 7.840295 7.199076 6.449428 8.003739 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127937 0.000000 43 H 10.431174 7.513004 0.000000 44 H 5.503106 4.168857 9.340953 0.000000 45 H 11.600621 9.310472 2.267117 10.392882 0.000000 46 H 8.400482 8.022492 4.774032 7.655085 4.295394 47 H 13.147666 11.271190 4.702803 11.667609 2.461275 48 H 10.446547 10.255666 6.322292 9.330524 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730996516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000808 -0.000003137 -0.000001951 2 9 0.000000506 -0.000002418 -0.000000140 3 9 -0.000000329 0.000001288 0.000000621 4 8 -0.000000328 0.000001414 0.000000688 5 7 -0.000000041 -0.000001184 0.000003130 6 7 0.000000160 -0.000000127 -0.000001618 7 7 -0.000000342 0.000000092 0.000003778 8 7 0.000000031 -0.000001241 0.000005392 9 7 -0.000000507 0.000002795 -0.000001059 10 6 -0.000000053 0.000000002 0.000000236 11 6 0.000000128 -0.000000442 -0.000001604 12 6 0.000000206 -0.000001435 0.000001436 13 6 -0.000000146 0.000000351 0.000000344 14 6 -0.000000045 0.000001016 -0.000002762 15 6 0.000000332 -0.000001150 -0.000001646 16 6 0.000000204 -0.000000841 0.000000080 17 6 -0.000000386 0.000001904 0.000000723 18 6 0.000000291 -0.000001144 -0.000001625 19 6 0.000000118 -0.000000585 0.000000257 20 6 -0.000000474 0.000002259 0.000000731 21 6 0.000000202 -0.000001899 0.000003950 22 6 0.000000661 -0.000002790 -0.000001893 23 6 -0.000000237 0.000000974 0.000000541 24 6 0.000000233 -0.000000308 -0.000001565 25 6 -0.000000398 0.000000156 0.000005294 26 6 0.000000323 -0.000001081 -0.000001955 27 6 -0.000000222 0.000001245 -0.000001074 28 6 0.000000141 -0.000000297 -0.000001790 29 6 -0.000000356 0.000002064 -0.000000956 30 6 -0.000000152 0.000001292 -0.000001345 31 6 -0.000000325 0.000002066 -0.000001218 32 1 0.000000412 -0.000001433 -0.000001921 33 1 0.000000207 -0.000001424 0.000001590 34 1 0.000000460 -0.000002592 0.000001036 35 1 -0.000000253 0.000002003 -0.000002391 36 1 -0.000000117 0.000001485 -0.000002688 37 1 0.000000114 0.000000662 -0.000004018 38 1 -0.000000420 0.000001539 0.000001876 39 1 -0.000000647 0.000002886 0.000000821 40 1 0.000000316 -0.000001591 0.000000060 41 1 -0.000000775 0.000003475 0.000000975 42 1 0.000000453 -0.000003111 0.000003426 43 1 0.000000857 -0.000003736 -0.000002091 44 1 -0.000000588 0.000001026 0.000006201 45 1 0.000000627 -0.000002341 -0.000002431 46 1 -0.000000348 0.000001913 -0.000000758 47 1 0.000000343 -0.000000946 -0.000002157 48 1 -0.000000644 0.000003343 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000105 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 16 17 18 77 Trust test= 0.00D+00 RLast= 5.15D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00049 0.00270 0.00440 0.00492 0.00642 Eigenvalues --- 0.00871 0.00939 0.01342 0.01484 0.01497 Eigenvalues --- 0.01585 0.01845 0.01962 0.02091 0.02112 Eigenvalues --- 0.02148 0.02154 0.02186 0.02190 0.02196 Eigenvalues --- 0.02202 0.02213 0.02220 0.02238 0.02246 Eigenvalues --- 0.02273 0.02281 0.02294 0.02310 0.02477 Eigenvalues --- 0.02504 0.02708 0.02803 0.03019 0.04089 Eigenvalues --- 0.04884 0.05111 0.05295 0.05637 0.05699 Eigenvalues --- 0.05738 0.05827 0.06754 0.07028 0.07151 Eigenvalues --- 0.07833 0.08475 0.08803 0.09257 0.12245 Eigenvalues --- 0.14323 0.15078 0.15340 0.15965 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16012 Eigenvalues --- 0.16029 0.16046 0.16101 0.16295 0.17244 Eigenvalues --- 0.17840 0.20023 0.20418 0.21207 0.22080 Eigenvalues --- 0.22503 0.22759 0.23095 0.23760 0.24109 Eigenvalues --- 0.24262 0.24512 0.24915 0.25006 0.25157 Eigenvalues --- 0.25528 0.25965 0.26379 0.27069 0.28046 Eigenvalues --- 0.28561 0.29241 0.29975 0.30953 0.31692 Eigenvalues --- 0.32633 0.33712 0.34102 0.34257 0.34563 Eigenvalues --- 0.34573 0.34673 0.34973 0.35025 0.35194 Eigenvalues --- 0.35469 0.35485 0.35542 0.35624 0.35684 Eigenvalues --- 0.35705 0.35813 0.35927 0.36327 0.36548 Eigenvalues --- 0.37126 0.40122 0.41058 0.42116 0.42732 Eigenvalues --- 0.43005 0.43468 0.44410 0.46054 0.46196 Eigenvalues --- 0.46514 0.46823 0.47301 0.47552 0.47682 Eigenvalues --- 0.48128 0.49548 0.49950 0.50669 0.52311 Eigenvalues --- 0.52916 0.53358 0.55272 0.56527 0.60507 Eigenvalues --- 0.63467 0.66157 1.30274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.16849680D-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: 0.31968 0.68032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.682998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757809 -1.550712 2.613045 2 9 0 -3.555454 -0.924280 1.740456 3 9 0 -6.938805 -0.986704 -1.491120 4 8 0 -0.783507 0.306805 -1.221879 5 7 0 -2.203776 2.004648 0.784478 6 7 0 1.569203 -1.036962 0.238664 7 7 0 -1.994666 2.742598 -0.325320 8 7 0 -3.829713 3.466296 0.764809 9 7 0 8.696816 0.780421 -1.731133 10 6 0 -1.506663 -0.179502 -0.116721 11 6 0 -0.867568 -1.537874 0.290941 12 6 0 -1.387729 0.834059 1.046896 13 6 0 -2.976278 -0.397514 -0.489789 14 6 0 -0.783454 -2.491133 -0.903815 15 6 0 0.498718 -1.349550 0.899587 16 6 0 -3.934628 -0.764328 0.453202 17 6 0 -3.420333 -0.237593 -1.803041 18 6 0 2.669095 -0.932666 1.066649 19 6 0 -5.270064 -0.968420 0.152998 20 6 0 -4.752106 -0.433369 -2.158055 21 6 0 -3.306594 2.438586 1.412931 22 6 0 2.416187 -1.173746 2.389662 23 6 0 -5.651869 -0.795512 -1.168823 24 6 0 3.973881 -0.574164 0.479469 25 6 0 -2.993493 3.608019 -0.292593 26 6 0 5.158060 -0.666382 1.223135 27 6 0 4.034254 -0.132008 -0.848406 28 6 0 6.375313 -0.316844 0.660586 29 6 0 5.247064 0.218538 -1.422327 30 6 0 6.420955 0.127794 -0.666381 31 6 0 7.681615 0.489284 -1.256086 32 1 0 -1.519501 -1.969448 1.057597 33 1 0 -0.343397 1.144267 1.131720 34 1 0 -1.718773 0.407356 1.993559 35 1 0 -0.125089 -2.073244 -1.666104 36 1 0 -1.773498 -2.650972 -1.336813 37 1 0 -0.383537 -3.455389 -0.583223 38 1 0 -1.026491 1.241685 -1.341732 39 1 0 -2.695118 0.039253 -2.559144 40 1 0 -5.980298 -1.248882 0.920529 41 1 0 -5.093712 -0.310238 -3.178581 42 1 0 -3.674645 1.985530 2.323008 43 1 0 3.095477 -1.143401 3.228634 44 1 0 -3.115056 4.364798 -1.054168 45 1 0 5.135329 -1.024934 2.246402 46 1 0 3.117389 -0.064841 -1.421915 47 1 0 7.289524 -0.391404 1.238454 48 1 0 5.290730 0.562893 -2.449464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531298 4.239656 6.295503 0.000000 5 N 4.975462 3.364453 6.045414 2.987524 0.000000 6 N 2.561247 5.341366 8.682217 3.078010 4.876954 7 N 5.885798 4.488817 6.301690 2.864230 1.349055 8 N 7.044977 4.506024 5.880891 4.817539 2.186429 9 N 9.345261 12.848193 15.736995 9.505797 11.253885 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569774 2.876075 6.369548 2.406329 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138983 6.363693 2.815959 5.007962 15 C 1.744572 4.162238 7.820735 2.981314 4.308987 16 C 5.225159 1.351436 3.585376 3.725961 3.282197 17 C 6.219563 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260918 9.942678 4.323669 5.696692 19 C 6.536524 2.337062 2.342681 4.862683 4.317409 20 C 7.373671 4.107476 2.352155 4.144160 4.593083 21 C 5.820150 3.387930 5.775732 4.225243 1.341441 22 C 1.715290 6.012004 10.129725 5.047108 5.832912 23 C 7.480429 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642222 11.096852 5.128687 6.701249 25 C 7.009101 4.999082 6.173608 4.079904 2.086752 26 C 4.698521 8.732666 12.401771 6.498261 7.843688 27 C 4.972872 8.058136 11.025045 4.852098 6.792983 28 C 6.073786 10.007759 13.503492 7.428413 8.888500 29 C 6.290301 9.423033 12.245519 6.034546 7.973405 30 C 6.755978 10.316417 13.431511 7.228063 8.945029 31 C 8.189679 11.715338 14.696614 8.467157 10.206918 32 H 2.789426 2.388258 6.068823 3.304395 4.041815 33 H 3.266480 3.868690 7.410786 2.536625 2.078904 34 H 3.217336 2.282698 6.429240 3.350206 2.061176 35 H 4.400416 4.969122 6.902023 2.509081 5.191868 36 H 4.818658 3.953026 5.428996 3.121176 5.134181 37 H 3.891862 4.676222 7.063301 3.836921 5.915731 38 H 5.159600 4.537283 6.320086 0.973348 2.547328 39 H 6.418897 4.489447 4.494680 2.348217 3.909476 40 H 6.953977 2.580216 2.608357 5.832385 4.986591 41 H 8.325984 5.190396 2.590270 4.773604 5.423676 42 H 5.677656 2.969944 5.834080 4.872681 2.128591 43 H 2.451437 6.818913 11.089971 6.079201 6.630701 44 H 7.964973 5.998184 6.591703 4.683114 3.127517 45 H 4.424201 8.706079 12.639432 6.988212 8.073292 46 H 4.904726 7.434115 10.098597 3.923662 6.120927 47 H 6.774717 10.869660 14.500010 8.468445 9.801525 48 H 7.116439 9.900610 12.364514 6.202330 8.288827 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614844 10.960577 13.052111 0.000000 10 C 3.212864 2.969904 4.411972 10.374911 0.000000 11 C 2.488273 4.469068 5.834430 10.046926 1.555573 12 C 3.591297 2.427730 3.601601 10.460324 1.547726 13 C 4.647681 3.294073 4.151071 11.797864 1.531821 14 C 2.992468 5.403113 6.896010 10.062954 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534453 16 C 5.514754 4.082655 4.243381 12.911659 2.561610 17 C 5.450048 3.619078 4.525510 12.160051 2.551310 18 C 1.380651 6.098837 7.853437 6.862629 4.405063 19 C 6.840148 4.972794 4.702725 14.201484 3.854650 20 C 6.787308 4.587936 4.959972 13.510332 3.842446 21 C 6.101782 2.198885 1.322839 12.518647 3.526184 22 C 2.315790 6.493420 7.948673 7.761832 4.760171 23 C 7.360924 5.157989 5.022170 14.445917 4.320777 24 C 2.460618 6.875475 8.792202 5.387743 5.526985 25 C 6.532709 1.321998 1.355525 12.113135 4.072703 26 C 3.739840 8.073435 9.902987 4.831535 6.815482 27 C 2.842031 6.699616 8.797285 4.832310 5.589220 28 C 4.878041 8.965978 10.884189 3.509087 7.921403 29 C 4.226326 7.747061 9.885311 3.508827 6.890273 30 C 5.071021 8.819082 10.875205 2.595990 7.952590 31 C 6.474973 9.978685 12.060567 1.158044 9.282773 32 H 3.328705 4.933723 5.913553 10.941295 2.140817 33 H 3.035350 2.721088 4.204859 9.489666 2.159667 34 H 3.997062 3.302526 3.914461 11.067837 2.200609 35 H 2.751844 5.337168 7.093665 9.272197 2.809910 36 H 4.032469 5.492052 6.787179 11.025308 2.769113 37 H 3.215195 6.409157 7.848760 10.085266 3.494348 38 H 3.798357 2.055042 4.152645 9.742028 1.936747 39 H 5.212524 3.576126 4.907198 11.446008 2.725015 40 H 7.583194 5.776618 5.184802 15.052145 4.715175 41 H 7.523306 5.202403 5.604483 13.909109 4.717944 42 H 6.401398 3.226317 2.155155 13.074456 3.916604 43 H 3.358685 7.324011 8.676289 7.724985 5.770633 44 H 7.265860 2.101910 2.150981 12.362296 4.910845 45 H 4.092481 8.464330 10.135987 5.635981 7.100363 46 H 2.469701 5.934420 8.094005 5.651556 4.806094 47 H 5.842807 9.922880 11.778948 3.488853 8.902489 48 H 4.861618 7.895575 10.096722 3.487799 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059924 0.000000 15 C 1.507533 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840995 4.494029 17 C 3.548535 3.660882 1.395490 3.583320 4.888723 18 C 3.670965 4.424876 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854398 5.829366 20 C 4.723045 4.816339 2.436794 4.643028 6.144894 21 C 4.797911 2.527950 3.431169 6.002972 5.393876 22 C 3.914111 4.506004 6.162179 4.777049 2.434731 23 C 5.056832 5.074229 2.788956 5.162056 6.512680 24 C 4.940031 5.572426 7.019642 5.312295 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159275 6.717867 8.317082 6.569263 4.720261 27 C 5.225173 5.824376 7.024717 5.364592 4.127699 28 C 7.354378 7.857394 9.422427 7.643483 5.971430 29 C 6.588550 7.106083 8.298945 6.631615 5.513345 30 C 7.537472 8.025564 9.413560 7.669333 6.301404 31 C 8.921389 9.363525 10.722140 8.981335 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859292 1.092729 3.455205 4.189652 2.642379 34 H 2.721650 1.089879 2.897612 4.203669 3.033276 35 H 2.160537 4.172174 3.510138 1.090486 2.737816 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162246 4.697345 4.010191 1.092017 2.722436 38 H 3.227511 2.449938 2.685973 3.766267 3.750237 39 H 3.735004 3.917207 2.133553 3.577349 4.908380 40 H 5.159449 5.044433 3.426071 5.646114 6.479832 41 H 5.604014 5.735711 3.423558 5.339400 6.999064 42 H 4.941999 2.860827 3.752125 6.229918 5.528639 43 H 4.948876 5.363717 7.158856 5.825772 3.494297 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334169 6.888030 8.583621 6.863351 4.839157 46 H 4.580785 5.215280 6.173517 4.622976 3.727907 47 H 8.291581 8.765453 10.410261 8.612267 6.866434 48 H 7.060289 7.543202 8.550212 6.972218 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402082 4.185374 6.869797 4.129206 4.805161 22 C 6.652093 7.247075 1.368373 8.007701 8.521403 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910838 7.745807 1.475049 9.258107 9.116974 25 C 4.534243 4.153598 7.384461 5.130801 4.785967 26 C 9.125752 9.106614 2.508055 10.487239 10.473688 27 C 8.099203 7.516205 2.484381 9.395357 8.888539 28 C 10.321731 10.101011 3.778912 11.674631 11.479450 29 C 9.422690 8.687736 3.763801 10.700491 10.047372 30 C 10.454063 9.913448 4.266664 11.770854 11.286155 31 C 11.808061 11.139154 5.704594 13.109401 12.500490 32 H 2.765944 3.846523 4.315013 3.985860 4.811413 33 H 4.123113 4.471006 3.659644 5.449165 5.722611 34 H 2.942032 4.210159 4.680621 4.229904 5.209974 35 H 4.551627 3.774520 4.071402 5.567813 4.933609 36 H 3.381429 2.958688 5.335339 4.156501 3.803198 37 H 4.574520 4.589585 4.290078 5.532195 5.540496 38 H 3.962718 2.851587 4.917872 5.012654 4.165621 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335488 4.693744 7.094882 3.997515 5.204990 43 H 7.567635 8.282151 2.213683 8.914731 9.544901 44 H 5.408493 4.672902 8.125109 5.877459 5.188536 45 H 9.249194 9.498276 2.735441 10.614035 10.840229 46 H 7.330504 6.551100 2.673395 8.581736 7.912438 47 H 11.257765 11.134423 4.655195 12.619604 12.511550 48 H 9.761876 8.771617 4.633866 10.983993 10.096337 21 22 23 24 25 21 C 0.000000 22 C 6.837629 0.000000 23 C 4.756591 8.826063 0.000000 24 C 7.934314 2.536680 9.768363 0.000000 25 C 2.091511 7.702233 5.217838 8.162783 0.000000 26 C 9.018160 3.022594 11.072159 1.401365 9.328223 27 C 8.099978 3.766755 9.714107 1.400856 7.980348 28 C 10.094441 4.404392 12.174932 2.421961 10.202334 29 C 9.280752 4.948089 10.948940 2.422024 8.981740 30 C 10.212174 5.203035 12.118499 2.791754 10.044078 31 C 11.474500 6.616787 13.395526 4.229700 11.163008 32 H 4.769773 4.230505 4.838547 5.697218 5.924846 33 H 3.245748 3.817185 6.102059 4.692262 3.888669 34 H 2.642764 4.444623 5.188140 5.971781 4.134688 35 H 6.321317 4.869950 5.694312 4.863360 6.510839 36 H 5.984570 5.798471 4.302640 6.375294 6.461714 37 H 6.875161 4.677861 5.930699 5.330840 7.535785 38 H 3.770890 5.622245 5.057093 5.622971 3.251050 39 H 4.680608 7.217166 3.372270 7.354250 4.238204 40 H 4.581329 8.524374 2.163054 9.986764 5.829422 41 H 5.641969 9.388799 2.141532 9.781218 5.300244 42 H 1.081185 6.861757 4.882263 8.273489 3.152428 43 H 7.557375 1.079922 9.796669 2.941689 8.488261 44 H 3.135850 8.551613 5.751293 8.774875 1.080504 45 H 9.162789 2.726977 11.317245 2.161991 9.694766 46 H 7.454600 4.031064 8.803285 2.146684 7.218597 47 H 10.968911 5.068210 13.169583 3.406310 11.139116 48 H 9.609907 5.890336 11.100711 3.406705 9.085881 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152498 8.075692 7.531514 8.391744 33 H 5.792480 4.971277 6.891870 6.215575 7.072682 34 H 7.002664 6.439333 8.235018 7.760594 8.567883 35 H 6.183738 4.662312 7.124160 5.845658 6.978159 36 H 7.651041 6.349307 8.708667 7.584833 8.678714 37 H 6.461485 5.534623 7.555103 6.775360 7.690723 38 H 6.961892 5.267024 7.824641 6.356950 7.560510 39 H 8.745053 6.945531 9.631521 8.025132 9.310917 40 H 11.157683 10.230728 12.393442 11.562697 12.577941 41 H 11.162471 9.422380 12.094536 10.502175 11.793667 42 H 9.287574 8.600521 10.443478 9.835989 10.691528 43 H 2.916132 4.304239 4.246810 5.302419 5.276920 44 H 9.947026 8.448446 10.720321 9.340881 10.442130 45 H 1.084505 3.404044 2.133955 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398299 3.329255 0.000000 34 H 9.946567 2.562212 1.782545 0.000000 35 H 8.226742 3.061651 4.269409 4.699611 0.000000 36 H 9.963277 2.502437 4.747914 4.521919 1.777485 37 H 9.003325 2.488117 4.909122 4.831507 1.774753 38 H 8.740970 4.038715 2.567893 3.507069 3.450580 39 H 10.467907 4.300904 4.513771 4.670745 3.444593 40 H 13.942982 4.520699 6.127514 4.696287 6.453969 41 H 12.943887 5.785600 6.577217 6.217410 5.484797 42 H 12.000554 4.678436 3.636497 2.534680 6.707161 43 H 6.618990 5.166602 4.632097 5.206464 5.932547 44 H 11.472946 6.864985 4.778287 5.186482 7.124799 45 H 4.587357 6.825842 5.997031 7.006718 6.639175 46 H 4.600729 5.592518 4.467665 5.939437 3.821907 47 H 2.674336 8.951081 7.786601 9.075110 8.138889 48 H 2.673181 8.067929 6.701213 8.300469 6.074041 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963688 4.801169 0.000000 39 H 3.095285 4.632515 2.390032 0.000000 40 H 4.975804 6.201103 5.988402 4.955787 0.000000 41 H 4.460377 6.230056 4.724909 2.501819 4.297649 42 H 6.205305 6.991507 4.582177 5.346296 4.212411 43 H 6.842733 5.655005 6.600569 8.272125 9.365264 44 H 7.148475 8.296885 3.768107 4.599091 6.604729 45 H 7.950806 6.661213 7.481998 9.248874 11.196663 46 H 5.533181 4.945271 4.345709 5.923628 9.468734 47 H 9.688963 8.460637 8.858919 10.691131 13.301298 48 H 7.840296 7.199080 6.449428 8.003749 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431174 7.512984 0.000000 44 H 5.503106 4.168857 9.340951 0.000000 45 H 11.600625 9.310446 2.267115 10.392874 0.000000 46 H 8.400493 8.022481 4.774032 7.655084 4.295394 47 H 13.147673 11.271161 4.702802 11.667599 2.461275 48 H 10.446560 10.255649 6.322292 9.330519 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733380656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3326 3001. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000755 -0.000003175 -0.000002004 2 9 0.000000512 -0.000002429 -0.000000134 3 9 -0.000000322 0.000001263 0.000000584 4 8 -0.000000300 0.000001421 0.000000643 5 7 -0.000000027 -0.000001120 0.000003123 6 7 0.000000033 -0.000000258 -0.000001493 7 7 -0.000000255 0.000000329 0.000004068 8 7 -0.000000140 -0.000001316 0.000005282 9 7 -0.000000576 0.000002688 -0.000001063 10 6 -0.000000047 0.000000036 0.000000254 11 6 0.000000253 -0.000000442 -0.000001529 12 6 0.000000229 -0.000001407 0.000001461 13 6 -0.000000084 0.000000323 0.000000356 14 6 -0.000000032 0.000001047 -0.000002720 15 6 0.000000349 -0.000001019 -0.000001726 16 6 0.000000214 -0.000000859 0.000000123 17 6 -0.000000417 0.000001930 0.000000676 18 6 0.000000394 -0.000001104 -0.000001687 19 6 0.000000052 -0.000000620 0.000000173 20 6 -0.000000517 0.000002249 0.000000718 21 6 0.000000188 -0.000002011 0.000003850 22 6 0.000000642 -0.000002737 -0.000001929 23 6 -0.000000185 0.000000986 0.000000607 24 6 0.000000183 -0.000000314 -0.000001567 25 6 -0.000000265 0.000000083 0.000005191 26 6 0.000000335 -0.000001118 -0.000002024 27 6 -0.000000179 0.000001351 -0.000001036 28 6 0.000000150 -0.000000383 -0.000001845 29 6 -0.000000419 0.000002118 -0.000000946 30 6 -0.000000262 0.000001234 -0.000001276 31 6 -0.000000159 0.000002188 -0.000001266 32 1 0.000000399 -0.000001449 -0.000001893 33 1 0.000000189 -0.000001443 0.000001609 34 1 0.000000443 -0.000002586 0.000001034 35 1 -0.000000271 0.000001992 -0.000002395 36 1 -0.000000153 0.000001478 -0.000002712 37 1 0.000000106 0.000000652 -0.000004034 38 1 -0.000000435 0.000001536 0.000001875 39 1 -0.000000645 0.000002926 0.000000818 40 1 0.000000332 -0.000001607 0.000000060 41 1 -0.000000758 0.000003485 0.000000985 42 1 0.000000397 -0.000003163 0.000003429 43 1 0.000000898 -0.000003743 -0.000002039 44 1 -0.000000606 0.000001050 0.000006223 45 1 0.000000639 -0.000002399 -0.000002386 46 1 -0.000000341 0.000001963 -0.000000754 47 1 0.000000345 -0.000000999 -0.000002164 48 1 -0.000000642 0.000003377 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001707 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 0.000000051 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 16 17 18 78 DE= -3.50D-11 DEPred=-1.68D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00093 0.00270 0.00277 0.00452 0.00612 Eigenvalues --- 0.00868 0.00933 0.01292 0.01477 0.01499 Eigenvalues --- 0.01598 0.01844 0.01979 0.02090 0.02113 Eigenvalues --- 0.02149 0.02154 0.02187 0.02191 0.02196 Eigenvalues --- 0.02203 0.02213 0.02220 0.02239 0.02245 Eigenvalues --- 0.02272 0.02282 0.02294 0.02309 0.02478 Eigenvalues --- 0.02503 0.02681 0.02797 0.03017 0.04081 Eigenvalues --- 0.04885 0.05157 0.05296 0.05635 0.05704 Eigenvalues --- 0.05735 0.05836 0.06736 0.07039 0.07217 Eigenvalues --- 0.07810 0.08418 0.08824 0.09245 0.12268 Eigenvalues --- 0.14030 0.15071 0.15335 0.15957 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16029 0.16053 0.16101 0.16280 0.17260 Eigenvalues --- 0.17575 0.19893 0.20408 0.21229 0.22069 Eigenvalues --- 0.22458 0.22751 0.23052 0.23713 0.24064 Eigenvalues --- 0.24243 0.24484 0.24909 0.25004 0.25217 Eigenvalues --- 0.25438 0.25966 0.26383 0.26927 0.27965 Eigenvalues --- 0.28499 0.29286 0.30097 0.30911 0.31644 Eigenvalues --- 0.32559 0.33782 0.34099 0.34219 0.34550 Eigenvalues --- 0.34573 0.34643 0.34979 0.35050 0.35137 Eigenvalues --- 0.35458 0.35483 0.35522 0.35617 0.35676 Eigenvalues --- 0.35698 0.35826 0.35928 0.36334 0.36541 Eigenvalues --- 0.36972 0.40135 0.40620 0.42120 0.42605 Eigenvalues --- 0.42955 0.43495 0.44440 0.45918 0.46077 Eigenvalues --- 0.46562 0.46812 0.47258 0.47559 0.47684 Eigenvalues --- 0.48124 0.49363 0.49692 0.50556 0.52306 Eigenvalues --- 0.52925 0.53313 0.55285 0.56540 0.60531 Eigenvalues --- 0.63654 0.66059 1.30353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.65316287D-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=F Rises=F RFO-DIIS coefs: 0.85698 0.14302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 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1.92505 A55 2.13964 0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 -0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 -0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 -0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 -0.00000 0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13833 -0.00000 -0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90007 -0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 0.00000 0.00000 0.00000 0.00000 -0.82120 D7 1.30089 0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 -0.00000 -0.00000 -0.00001 -0.00001 3.02894 D9 0.01403 -0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 -0.00001 -0.00001 -1.01991 D11 1.05744 -0.00000 -0.00000 -0.00001 -0.00001 1.05743 D12 3.12680 -0.00000 -0.00000 -0.00001 -0.00001 3.12679 D13 1.96644 -0.00000 -0.00000 -0.00003 -0.00003 1.96641 D14 -2.23941 -0.00000 -0.00000 -0.00003 -0.00003 -2.23944 D15 -0.17004 -0.00000 -0.00000 -0.00003 -0.00003 -0.17007 D16 -0.01984 0.00000 -0.00000 -0.00000 -0.00000 -0.01985 D17 3.12892 -0.00000 -0.00000 0.00000 0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00001 0.00001 -3.01905 D19 0.12971 -0.00000 0.00000 0.00002 0.00002 0.12972 D20 -0.00439 0.00000 -0.00000 0.00000 -0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 -0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 -0.00000 -0.00001 -0.00001 -0.92874 D31 1.22458 -0.00000 -0.00000 -0.00001 -0.00001 1.22457 D32 -3.00909 -0.00000 -0.00000 -0.00001 -0.00001 -3.00910 D33 -2.99481 -0.00000 -0.00000 -0.00001 -0.00001 -2.99482 D34 -0.84150 -0.00000 -0.00000 -0.00001 -0.00001 -0.84151 D35 1.20802 -0.00000 -0.00000 -0.00001 -0.00001 1.20800 D36 1.16521 -0.00000 -0.00000 -0.00001 -0.00001 1.16520 D37 -2.96466 -0.00000 -0.00000 -0.00001 -0.00001 -2.96467 D38 -0.91515 -0.00000 -0.00000 -0.00001 -0.00001 -0.91516 D39 1.29056 -0.00000 -0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 -0.00000 0.00000 0.00000 -0.78986 D41 -2.90113 -0.00000 -0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.513367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757817 -1.550694 2.613054 2 9 0 -3.555463 -0.924293 1.740449 3 9 0 -6.938791 -0.986712 -1.491152 4 8 0 -0.783500 0.306824 -1.221857 5 7 0 -2.203791 2.004651 0.784497 6 7 0 1.569206 -1.036954 0.238669 7 7 0 -1.994667 2.742614 -0.325290 8 7 0 -3.829753 3.466272 0.764801 9 7 0 8.696821 0.780383 -1.731161 10 6 0 -1.506663 -0.179492 -0.116707 11 6 0 -0.867565 -1.537863 0.290953 12 6 0 -1.387742 0.834064 1.046917 13 6 0 -2.976274 -0.397508 -0.489787 14 6 0 -0.783452 -2.491121 -0.903803 15 6 0 0.498722 -1.349537 0.899597 16 6 0 -3.934628 -0.764334 0.453194 17 6 0 -3.420320 -0.237579 -1.803041 18 6 0 2.669101 -0.932658 1.066651 19 6 0 -5.270062 -0.968432 0.152979 20 6 0 -4.752090 -0.433359 -2.158066 21 6 0 -3.306633 2.438565 1.412926 22 6 0 2.416195 -1.173732 2.389665 23 6 0 -5.651858 -0.795516 -1.168843 24 6 0 3.973886 -0.574164 0.479465 25 6 0 -2.993508 3.608018 -0.292580 26 6 0 5.158066 -0.666371 1.223131 27 6 0 4.034258 -0.132026 -0.848416 28 6 0 6.375319 -0.316843 0.660577 29 6 0 5.247068 0.218510 -1.422344 30 6 0 6.420960 0.127776 -0.666397 31 6 0 7.681620 0.489255 -1.256108 32 1 0 -1.519496 -1.969438 1.057611 33 1 0 -0.343411 1.144277 1.131749 34 1 0 -1.718791 0.407356 1.993576 35 1 0 -0.125091 -2.073231 -1.666094 36 1 0 -1.773497 -2.650963 -1.336798 37 1 0 -0.383532 -3.455376 -0.583213 38 1 0 -1.026487 1.241704 -1.341707 39 1 0 -2.695102 0.039278 -2.559138 40 1 0 -5.980300 -1.248904 0.920502 41 1 0 -5.093689 -0.310222 -3.178594 42 1 0 -3.674699 1.985495 2.322989 43 1 0 3.095487 -1.143387 3.228636 44 1 0 -3.115065 4.364803 -1.054151 45 1 0 5.135335 -1.024908 2.246404 46 1 0 3.117394 -0.064866 -1.421926 47 1 0 7.289530 -0.391395 1.238445 48 1 0 5.290734 0.562850 -2.449485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445020 0.000000 3 F 8.740729 4.679107 0.000000 4 O 4.531288 4.239656 6.295503 0.000000 5 N 4.975462 3.364458 6.045415 2.987523 0.000000 6 N 2.561246 5.341373 8.682213 3.078004 4.876966 7 N 5.885791 4.488828 6.301703 2.864233 1.349055 8 N 7.044983 4.506017 5.880859 4.817527 2.186430 9 N 9.345262 12.848209 15.736981 9.505795 11.253920 10 C 3.802586 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351334 2.387160 3.818179 12 C 3.569773 2.876077 6.369549 2.406330 1.450887 13 C 4.990080 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138968 6.363679 2.815965 5.007962 15 C 1.744572 4.162245 7.820736 2.981307 4.308991 16 C 5.225170 1.351436 3.585376 3.725961 3.282200 17 C 6.219566 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260932 9.942678 4.323660 5.696707 19 C 6.536537 2.337062 2.342681 4.862683 4.317412 20 C 7.373676 4.107476 2.352155 4.144160 4.593081 21 C 5.820159 3.387920 5.775704 4.225234 1.341442 22 C 1.715290 6.012021 10.129732 5.047097 5.832920 23 C 7.480439 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642236 11.096848 5.128680 6.701271 25 C 7.009098 4.999085 6.173603 4.079899 2.086752 26 C 4.698521 8.732681 12.401769 6.498252 7.843704 27 C 4.972873 8.058150 11.025035 4.852097 6.793015 28 C 6.073786 10.007774 13.503487 7.428405 8.888522 29 C 6.290302 9.423047 12.245507 6.034546 7.973440 30 C 6.755979 10.316432 13.431501 7.228059 8.945059 31 C 8.189680 11.715353 14.696602 8.467155 10.206951 32 H 2.789427 2.388254 6.068830 3.304396 4.041811 33 H 3.266472 3.868691 7.410786 2.536624 2.078904 34 H 3.217344 2.282701 6.429241 3.350206 2.061176 35 H 4.400418 4.969109 6.902002 2.509086 5.191870 36 H 4.818659 3.953004 5.428979 3.121188 5.134178 37 H 3.891865 4.676209 7.063291 3.836925 5.915730 38 H 5.159589 4.537285 6.320088 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909471 40 H 6.953994 2.580217 2.608356 5.832385 4.986595 41 H 8.325988 5.190396 2.590270 4.773604 5.423673 42 H 5.677673 2.969922 5.834036 4.872669 2.128590 43 H 2.451437 6.818932 11.089981 6.079189 6.630710 44 H 7.964968 5.998190 6.591703 4.683109 3.127517 45 H 4.424200 8.706095 12.639434 6.988201 8.073300 46 H 4.904727 7.434127 10.098586 3.923666 6.120965 47 H 6.774717 10.869676 14.500007 8.468436 9.801543 48 H 7.116440 9.900624 12.364499 6.202334 8.288869 6 7 8 9 10 6 N 0.000000 7 N 5.225360 0.000000 8 N 7.050150 2.253778 0.000000 9 N 7.614844 10.960600 13.052160 0.000000 10 C 3.212866 2.969909 4.411960 10.374917 0.000000 11 C 2.488272 4.469072 5.834420 10.046925 1.555573 12 C 3.591311 2.427730 3.601600 10.460355 1.547727 13 C 4.647680 3.294082 4.151050 11.797863 1.531821 14 C 2.992465 5.403120 6.895993 10.062944 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514757 4.082668 4.243362 12.911664 2.561610 17 C 5.450042 3.619086 4.525479 12.160038 2.551310 18 C 1.380651 6.098840 7.853457 6.862629 4.405065 19 C 6.840148 4.972807 4.702702 14.201484 3.854650 20 C 6.787301 4.587947 4.959937 13.510316 3.842446 21 C 6.101797 2.198885 1.322838 12.518697 3.526172 22 C 2.315789 6.493416 7.948691 7.761833 4.760171 23 C 7.360921 5.158002 5.022139 14.445908 4.320777 24 C 2.460618 6.875484 8.792231 5.387744 5.526989 25 C 6.532715 1.321998 1.355526 12.113168 4.072698 26 C 3.739841 8.073436 9.903014 4.831536 6.815484 27 C 2.842030 6.699639 8.797323 4.832310 5.589227 28 C 4.878041 8.965985 10.884223 3.509087 7.921406 29 C 4.226325 7.747087 9.885354 3.508827 6.890281 30 C 5.071021 8.819099 10.875247 2.595990 7.952595 31 C 6.474973 9.978706 12.060614 1.158044 9.282780 32 H 3.328704 4.933725 5.913541 10.941293 2.140817 33 H 3.035369 2.721083 4.204865 9.489704 2.159667 34 H 3.997081 3.302526 3.914462 11.067872 2.200610 35 H 2.751842 5.337175 7.093649 9.272188 2.809909 36 H 4.032467 5.492062 6.787155 11.025299 2.769114 37 H 3.215189 6.409163 7.848744 10.085249 3.494348 38 H 3.798354 2.055045 4.152635 9.742033 1.936748 39 H 5.212516 3.576131 4.907167 11.445990 2.725016 40 H 7.583196 5.776633 5.184783 15.052150 4.715175 41 H 7.523297 5.202412 5.604445 13.909085 4.717944 42 H 6.401417 3.226317 2.155155 13.074515 3.916589 43 H 3.358685 7.324006 8.676312 7.724987 5.770633 44 H 7.265863 2.101910 2.150981 12.362325 4.910842 45 H 4.092483 8.464323 10.136007 5.635981 7.100364 46 H 2.469699 5.934452 8.094044 5.651556 4.806104 47 H 5.842807 9.922882 11.778980 3.488853 8.902491 48 H 4.861617 7.895610 10.096771 3.487798 7.224786 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059917 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064965 1.393635 3.840982 4.494033 17 C 3.548537 3.660881 1.395490 3.583316 4.888721 18 C 3.670965 4.424892 5.880403 4.269850 2.216357 19 C 4.441313 4.372701 2.449605 4.854383 5.829369 20 C 4.723046 4.816338 2.436794 4.643021 6.144893 21 C 4.797901 2.527950 3.431146 6.002956 5.393881 22 C 3.914111 4.506013 6.162182 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162044 6.512681 24 C 4.940031 5.572447 7.019642 5.312290 3.585314 25 C 5.598236 3.473839 4.010415 6.515938 6.180155 26 C 6.159276 6.717883 8.317082 6.569262 4.720262 27 C 5.225171 5.824406 7.024717 5.364581 4.127699 28 C 7.354378 7.857414 9.422427 7.643479 5.971430 29 C 6.588548 7.106114 8.298945 6.631603 5.513344 30 C 7.537471 8.025591 9.413560 7.669324 6.301404 31 C 8.921388 9.363554 10.722140 8.981326 7.721544 32 H 1.095004 2.806617 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642384 34 H 2.721651 1.089879 2.897613 4.203669 3.033287 35 H 2.160537 4.172179 3.510126 1.090486 2.737817 36 H 2.170088 4.239849 2.691126 1.092347 3.443567 37 H 2.162247 4.697345 4.010186 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766273 3.750231 39 H 3.735008 3.917206 2.133553 3.577353 4.908377 40 H 5.159446 5.044435 3.426071 5.646098 6.479837 41 H 5.604015 5.735710 3.423558 5.339395 6.999062 42 H 4.941986 2.860827 3.752095 6.229895 5.528647 43 H 4.948876 5.363726 7.158861 5.825771 3.494297 44 H 6.457711 4.456933 4.797643 7.243115 7.037775 45 H 6.334171 6.888039 8.583622 6.863354 4.839158 46 H 4.580783 5.215315 6.173517 4.622960 3.727906 47 H 8.291581 8.765471 10.410261 8.612265 6.866434 48 H 7.060287 7.543238 8.550212 6.972203 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767519 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106921 2.428071 0.000000 21 C 3.402062 4.185345 6.869822 4.129182 4.805130 22 C 6.652104 7.247074 1.368373 8.007712 8.521404 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910844 7.745800 1.475049 9.258111 9.116965 25 C 4.534242 4.153586 7.384469 5.130800 4.785956 26 C 9.125759 9.106607 2.508055 10.487245 10.473680 27 C 8.099207 7.516195 2.484381 9.395357 8.888526 28 C 10.321738 10.101002 3.778912 11.674635 11.479440 29 C 9.422694 8.687725 3.763801 10.700490 10.047357 30 C 10.454069 9.913437 4.266664 11.770855 11.286141 31 C 11.808066 11.139142 5.704594 13.109402 12.500475 32 H 2.765947 3.846531 4.315013 3.985865 4.811422 33 H 4.123115 4.471005 3.659662 5.449166 5.722610 34 H 2.942035 4.210159 4.680643 4.229906 5.209974 35 H 4.551612 3.774508 4.071401 5.567794 4.933593 36 H 3.381409 2.958688 5.335337 4.156478 3.803192 37 H 4.574509 4.589584 4.290072 5.532183 5.540492 38 H 3.962720 2.851587 4.917866 5.012655 4.165621 39 H 3.355049 1.083638 6.547188 3.873173 2.148358 40 H 2.153592 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869635 3.400548 1.083203 42 H 3.335455 4.693708 7.094914 3.997475 5.204948 43 H 7.567648 8.282150 2.213683 8.914745 9.544903 44 H 5.408495 4.672894 8.125113 5.877462 5.188529 45 H 9.249202 9.498270 2.735441 10.614043 10.840224 46 H 7.330508 6.551090 2.673395 8.581734 7.912424 47 H 11.257772 11.134414 4.655195 12.619609 12.511541 48 H 9.761879 8.771605 4.633867 10.983991 10.096320 21 22 23 24 25 21 C 0.000000 22 C 6.837651 0.000000 23 C 4.756563 8.826070 0.000000 24 C 7.934346 2.536681 9.768360 0.000000 25 C 2.091511 7.702238 5.217832 8.162799 0.000000 26 C 9.018192 3.022593 11.072157 1.401365 9.328234 27 C 8.100019 3.766756 9.714100 1.400857 7.980375 28 C 10.094479 4.404392 12.174928 2.421961 10.202351 29 C 9.280798 4.948090 10.948931 2.422024 8.981772 30 C 10.212218 5.203036 12.118492 2.791754 10.044104 31 C 11.474548 6.616788 13.395517 4.229700 11.163039 32 H 4.769759 4.230506 4.838554 5.697218 5.924842 33 H 3.245755 3.817191 6.102059 4.692288 3.888669 34 H 2.642765 4.444642 5.188141 5.971808 4.134688 35 H 6.321304 4.869950 5.694293 4.863357 6.510833 36 H 5.984546 5.798470 4.302624 6.375290 6.461708 37 H 6.875146 4.677860 5.930690 5.330831 7.535780 38 H 3.770882 5.622235 5.057094 5.622968 3.251044 39 H 4.680581 7.217160 3.372270 7.354238 4.238188 40 H 4.581310 8.524389 2.163054 9.986772 5.829424 41 H 5.641937 9.388797 2.141532 9.781206 5.300231 42 H 1.081185 6.861790 4.882220 8.273530 3.152428 43 H 7.557403 1.079922 9.796677 2.941691 8.488267 44 H 3.135850 8.551613 5.751292 8.774885 1.080504 45 H 9.162814 2.726976 11.317246 2.161991 9.694769 46 H 7.454641 4.031066 8.803276 2.146684 7.218631 47 H 10.968947 5.068210 13.169581 3.406310 11.139130 48 H 9.609956 5.890337 11.100699 3.406705 9.085922 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075692 7.531512 8.391743 33 H 5.792499 4.971317 6.891894 6.215617 7.072716 34 H 7.002688 6.439366 8.235045 7.760629 8.567915 35 H 6.183738 4.662302 7.124157 5.845646 6.978152 36 H 7.651039 6.349298 8.708664 7.584822 8.678707 37 H 6.461480 5.534605 7.555095 6.775340 7.690709 38 H 6.961884 5.267031 7.824636 6.356958 7.560512 39 H 8.745041 6.945517 9.631506 8.025116 9.310901 40 H 11.157693 10.230732 12.393450 11.562700 12.577946 41 H 11.162459 9.422362 12.094520 10.502154 11.793647 42 H 9.287616 8.600566 10.443526 9.836040 10.691580 43 H 2.916132 4.304242 4.246810 5.302422 5.276922 44 H 9.947031 8.448469 10.720331 9.340909 10.442151 45 H 1.084505 3.404045 2.133954 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398335 3.329248 0.000000 34 H 9.946601 2.562206 1.782545 0.000000 35 H 8.226734 3.061651 4.269420 4.699614 0.000000 36 H 9.963268 2.502436 4.747917 4.521913 1.777485 37 H 9.003309 2.488117 4.909125 4.831506 1.774753 38 H 8.740974 4.038715 2.567892 3.507069 3.450585 39 H 10.467890 4.300914 4.513769 4.670745 3.444587 40 H 13.942987 4.520702 6.127516 4.696290 6.453950 41 H 12.943865 5.785610 6.577215 6.217410 5.484781 42 H 12.000611 4.678417 3.636507 2.534682 6.707143 43 H 6.618993 5.166602 4.632102 5.206482 5.932547 44 H 11.472971 6.864983 4.778285 5.186483 7.124795 45 H 4.587357 6.825844 5.997039 7.006736 6.639179 46 H 4.600729 5.592516 4.467712 5.939472 3.821891 47 H 2.674336 8.951081 7.786621 9.075135 8.138889 48 H 2.673181 8.067927 6.701261 8.300507 6.074025 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801173 0.000000 39 H 3.095297 4.632520 2.390030 0.000000 40 H 4.975778 6.201088 5.988404 4.955788 0.000000 41 H 4.460376 6.230054 4.724909 2.501819 4.297649 42 H 6.205269 6.991486 4.582167 5.346264 4.212375 43 H 6.842732 5.655003 6.600558 8.272119 9.365283 44 H 7.148473 8.296882 3.768103 4.599078 6.604735 45 H 7.950809 6.661216 7.481986 9.248863 11.196675 46 H 5.533168 4.945247 4.345723 5.923614 9.468735 47 H 9.688962 8.460631 8.858912 10.691117 13.301308 48 H 7.840282 7.199056 6.449442 8.003732 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127909 0.000000 43 H 10.431173 7.513024 0.000000 44 H 5.503096 4.168857 9.340952 0.000000 45 H 11.600617 9.310483 2.267112 10.392870 0.000000 46 H 8.400474 8.022524 4.774036 7.655114 4.295394 47 H 13.147659 11.271209 4.702802 11.667605 2.461275 48 H 10.446536 10.255703 6.322295 9.330556 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732795003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 436. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3315 2900. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000705 -0.000003145 -0.000001907 2 9 0.000000447 -0.000002404 -0.000000173 3 9 -0.000000356 0.000001281 0.000000592 4 8 -0.000000397 0.000001401 0.000000651 5 7 -0.000000239 -0.000001221 0.000002915 6 7 0.000000199 -0.000000253 -0.000001513 7 7 -0.000000227 0.000000111 0.000003763 8 7 -0.000000068 -0.000001248 0.000005268 9 7 -0.000000431 0.000002780 -0.000001088 10 6 0.000000132 -0.000000023 0.000000326 11 6 0.000000086 -0.000000399 -0.000001543 12 6 0.000000294 -0.000001374 0.000001396 13 6 -0.000000232 0.000000377 0.000000418 14 6 -0.000000052 0.000000978 -0.000002779 15 6 0.000000366 -0.000001044 -0.000001775 16 6 0.000000341 -0.000000861 0.000000224 17 6 -0.000000491 0.000001950 0.000000615 18 6 0.000000309 -0.000001083 -0.000001647 19 6 -0.000000024 -0.000000604 0.000000094 20 6 -0.000000454 0.000002277 0.000000743 21 6 0.000000333 -0.000001876 0.000004049 22 6 0.000000742 -0.000002795 -0.000001927 23 6 -0.000000145 0.000000965 0.000000608 24 6 0.000000159 -0.000000322 -0.000001586 25 6 -0.000000338 0.000000117 0.000005466 26 6 0.000000310 -0.000001157 -0.000001996 27 6 -0.000000264 0.000001312 -0.000001000 28 6 0.000000180 -0.000000337 -0.000001868 29 6 -0.000000321 0.000002112 -0.000000876 30 6 -0.000000073 0.000001303 -0.000001325 31 6 -0.000000466 0.000002047 -0.000001198 32 1 0.000000416 -0.000001451 -0.000001952 33 1 0.000000178 -0.000001385 0.000001645 34 1 0.000000401 -0.000002651 0.000001010 35 1 -0.000000245 0.000002025 -0.000002398 36 1 -0.000000115 0.000001470 -0.000002685 37 1 0.000000131 0.000000675 -0.000004028 38 1 -0.000000378 0.000001579 0.000001900 39 1 -0.000000615 0.000002877 0.000000838 40 1 0.000000354 -0.000001597 0.000000088 41 1 -0.000000770 0.000003479 0.000001002 42 1 0.000000372 -0.000003147 0.000003419 43 1 0.000000883 -0.000003710 -0.000002104 44 1 -0.000000591 0.000001004 0.000006210 45 1 0.000000621 -0.000002382 -0.000002443 46 1 -0.000000353 0.000001952 -0.000000737 47 1 0.000000339 -0.000000982 -0.000002184 48 1 -0.000000653 0.000003380 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001708 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 0.000000036 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 16 17 18 79 DE= -7.28D-12 DEPred=-1.51D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00102 0.00260 0.00359 0.00475 0.00568 Eigenvalues --- 0.00860 0.00938 0.01328 0.01471 0.01497 Eigenvalues --- 0.01592 0.01844 0.01973 0.02090 0.02111 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02196 Eigenvalues --- 0.02203 0.02213 0.02219 0.02239 0.02243 Eigenvalues --- 0.02272 0.02282 0.02294 0.02309 0.02477 Eigenvalues --- 0.02503 0.02681 0.02797 0.03004 0.04080 Eigenvalues --- 0.04877 0.05150 0.05294 0.05636 0.05694 Eigenvalues --- 0.05730 0.05834 0.06723 0.07018 0.07139 Eigenvalues --- 0.07772 0.08465 0.08791 0.09252 0.12308 Eigenvalues --- 0.14155 0.14949 0.15335 0.15960 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16029 0.16054 0.16101 0.16294 0.17268 Eigenvalues --- 0.17654 0.19831 0.20434 0.20942 0.22079 Eigenvalues --- 0.22468 0.22766 0.23058 0.23741 0.24078 Eigenvalues --- 0.24244 0.24453 0.24911 0.24999 0.25203 Eigenvalues --- 0.25459 0.25967 0.26434 0.26943 0.27982 Eigenvalues --- 0.28460 0.29246 0.29927 0.31013 0.31614 Eigenvalues --- 0.32648 0.33722 0.34094 0.34221 0.34558 Eigenvalues --- 0.34573 0.34641 0.34971 0.35049 0.35187 Eigenvalues --- 0.35469 0.35484 0.35535 0.35622 0.35669 Eigenvalues --- 0.35701 0.35810 0.35927 0.36312 0.36563 Eigenvalues --- 0.37076 0.40118 0.40977 0.42116 0.42649 Eigenvalues --- 0.42908 0.43407 0.44397 0.46039 0.46138 Eigenvalues --- 0.46525 0.46812 0.47290 0.47568 0.47680 Eigenvalues --- 0.48125 0.49543 0.49910 0.50537 0.52303 Eigenvalues --- 0.52920 0.53324 0.55266 0.56528 0.60478 Eigenvalues --- 0.63670 0.66111 1.30336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.70543361D-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= 1.01782068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 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0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 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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 0.000042 0.000004 NO Predicted change in Energy=-1.843380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550696 2.613053 2 9 0 -3.555457 -0.924273 1.740458 3 9 0 -6.938802 -0.986722 -1.491123 4 8 0 -0.783507 0.306803 -1.221878 5 7 0 -2.203782 2.004652 0.784467 6 7 0 1.569204 -1.036957 0.238669 7 7 0 -1.994672 2.742597 -0.325333 8 7 0 -3.829715 3.466304 0.764795 9 7 0 8.696818 0.780413 -1.731137 10 6 0 -1.506664 -0.179501 -0.116720 11 6 0 -0.867567 -1.537870 0.290950 12 6 0 -1.387735 0.834065 1.046893 13 6 0 -2.976278 -0.397518 -0.489788 14 6 0 -0.783452 -2.491135 -0.903801 15 6 0 0.498719 -1.349541 0.899595 16 6 0 -3.934629 -0.764328 0.453203 17 6 0 -3.420331 -0.237605 -1.803042 18 6 0 2.669097 -0.932660 1.066653 19 6 0 -5.270064 -0.968426 0.152998 20 6 0 -4.752104 -0.433385 -2.158057 21 6 0 -3.306598 2.438596 1.412921 22 6 0 2.416189 -1.173734 2.389667 23 6 0 -5.651867 -0.795526 -1.168824 24 6 0 3.973882 -0.574162 0.479470 25 6 0 -2.993495 3.608021 -0.292608 26 6 0 5.158069 -0.666436 1.223117 27 6 0 4.034247 -0.131952 -0.848387 28 6 0 6.375322 -0.316900 0.660568 29 6 0 5.247057 0.218593 -1.422309 30 6 0 6.420956 0.127793 -0.666382 31 6 0 7.681616 0.489279 -1.256088 32 1 0 -1.519499 -1.969441 1.057609 33 1 0 -0.343403 1.144276 1.131719 34 1 0 -1.718782 0.407366 1.993557 35 1 0 -0.125089 -2.073248 -1.666093 36 1 0 -1.773496 -2.650980 -1.336797 37 1 0 -0.383532 -3.455388 -0.583205 38 1 0 -1.026492 1.241682 -1.341736 39 1 0 -2.695116 0.039239 -2.559145 40 1 0 -5.980299 -1.248886 0.920529 41 1 0 -5.093708 -0.310261 -3.178584 42 1 0 -3.674650 1.985545 2.322999 43 1 0 3.095481 -1.143383 3.228638 44 1 0 -3.115058 4.364797 -1.054186 45 1 0 5.135343 -1.025034 2.246368 46 1 0 3.117376 -0.064741 -1.421882 47 1 0 7.289539 -0.391505 1.238420 48 1 0 5.290718 0.562990 -2.449432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531298 4.239657 6.295503 0.000000 5 N 4.975466 3.364453 6.045415 2.987523 0.000000 6 N 2.561247 5.341369 8.682216 3.078009 4.876957 7 N 5.885800 4.488818 6.301691 2.864229 1.349055 8 N 7.044980 4.506030 5.880904 4.817541 2.186429 9 N 9.345260 12.848197 15.736995 9.505799 11.253893 10 C 3.802589 2.863800 5.661159 1.407417 2.463460 11 C 2.834463 3.114856 6.351334 2.387160 3.818179 12 C 3.569777 2.876075 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416665 2.826817 14 C 3.953249 4.138982 6.363689 2.815960 5.007962 15 C 1.744572 4.162241 7.820735 2.981313 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942679 4.323669 5.696699 19 C 6.536527 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593084 21 C 5.820154 3.387935 5.775741 4.225245 1.341441 22 C 1.715290 6.012010 10.129727 5.047109 5.832919 23 C 7.480431 3.588236 1.340386 4.991881 4.852384 24 C 3.981069 7.642226 11.096852 5.128688 6.701257 25 C 7.009103 4.999085 6.173617 4.079906 2.086751 26 C 4.698522 8.732677 12.401773 6.498271 7.843722 27 C 4.972870 8.058133 11.025042 4.852088 6.792959 28 C 6.073787 10.007769 13.503494 7.428422 8.888531 29 C 6.290299 9.423030 12.245517 6.034539 7.973385 30 C 6.755977 10.316421 13.431511 7.228064 8.945036 31 C 8.189678 11.715342 14.696614 8.467159 10.206925 32 H 2.789426 2.388260 6.068824 3.304396 4.041814 33 H 3.266480 3.868689 7.410786 2.536627 2.078904 34 H 3.217342 2.282695 6.429237 3.350206 2.061176 35 H 4.400416 4.969120 6.902017 2.509080 5.191867 36 H 4.818657 3.953024 5.428993 3.121179 5.134181 37 H 3.891860 4.676223 7.063300 3.836921 5.915731 38 H 5.159600 4.537284 6.320088 0.973348 2.547327 39 H 6.418897 4.489447 4.494680 2.348216 3.909476 40 H 6.953981 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677661 2.969950 5.834088 4.872683 2.128590 43 H 2.451438 6.818920 11.089975 6.079201 6.630708 44 H 7.964975 5.998188 6.591714 4.683116 3.127516 45 H 4.424202 8.706095 12.639434 6.988226 8.073345 46 H 4.904723 7.434104 10.098593 3.923639 6.120874 47 H 6.774718 10.869674 14.500013 8.468458 9.801571 48 H 7.116436 9.900603 12.364511 6.202316 8.288789 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960584 13.052116 0.000000 10 C 3.212865 2.969904 4.411976 10.374913 0.000000 11 C 2.488273 4.469068 5.834433 10.046926 1.555573 12 C 3.591300 2.427730 3.601601 10.460332 1.547726 13 C 4.647681 3.294073 4.151079 11.797866 1.531821 14 C 2.992467 5.403113 6.896014 10.062953 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514755 4.082656 4.243389 12.911662 2.561610 17 C 5.450047 3.619079 4.525519 12.160051 2.551310 18 C 1.380651 6.098842 7.853443 6.862628 4.405065 19 C 6.840148 4.972795 4.702736 14.201486 3.854650 20 C 6.787306 4.587937 4.959984 13.510331 3.842446 21 C 6.101786 2.198885 1.322839 12.518653 3.526187 22 C 2.315790 6.493425 7.948678 7.761830 4.760174 23 C 7.360924 5.157991 5.022183 14.445918 4.320777 24 C 2.460618 6.875481 8.792207 5.387743 5.526987 25 C 6.532711 1.321998 1.355525 12.113140 4.072705 26 C 3.739836 8.073469 9.903023 4.831536 6.815492 27 C 2.842035 6.699588 8.797256 4.832310 5.589212 28 C 4.878038 8.966010 10.884222 3.509087 7.921412 29 C 4.226329 7.747037 9.885284 3.508827 6.890268 30 C 5.071021 8.819088 10.875210 2.595990 7.952592 31 C 6.474973 9.978692 12.060572 1.158044 9.282776 32 H 3.328705 4.933723 5.913558 10.941295 2.140817 33 H 3.035355 2.721089 4.204857 9.489675 2.159667 34 H 3.997068 3.302526 3.914460 11.067847 2.200608 35 H 2.751844 5.337166 7.093667 9.272198 2.809908 36 H 4.032469 5.492053 6.787186 11.025309 2.769114 37 H 3.215192 6.409156 7.848764 10.085262 3.494348 38 H 3.798357 2.055041 4.152647 9.742031 1.936747 39 H 5.212522 3.576127 4.907206 11.446008 2.725015 40 H 7.583194 5.776619 5.184812 15.052147 4.715175 41 H 7.523304 5.202404 5.604495 13.909108 4.717944 42 H 6.401403 3.226317 2.155155 13.074463 3.916607 43 H 3.358685 7.324016 8.676294 7.724981 5.770635 44 H 7.265862 2.101910 2.150981 12.362302 4.910847 45 H 4.092474 8.464384 10.136047 5.635982 7.100378 46 H 2.469711 5.934358 8.093944 5.651557 4.806076 47 H 5.842803 9.922928 11.779000 3.488853 8.902502 48 H 4.861623 7.895529 10.096672 3.487798 7.224766 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840994 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424883 5.880403 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854395 5.829367 20 C 4.723044 4.816338 2.436794 4.643026 6.144893 21 C 4.797914 2.527951 3.431174 6.002976 5.393879 22 C 3.914111 4.506011 6.162181 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572433 7.019643 5.312293 3.585314 25 C 5.598241 3.473840 4.010426 6.515946 6.180156 26 C 6.159271 6.717894 8.317088 6.569245 4.720258 27 C 5.225177 5.824359 7.024712 5.364610 4.127702 28 C 7.354375 7.857418 9.422433 7.643468 5.971427 29 C 6.588554 7.106070 8.298941 6.631630 5.513347 30 C 7.537472 8.025571 9.413562 7.669332 6.301403 31 C 8.921390 9.363532 10.722142 8.981334 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897609 4.203669 3.033279 35 H 2.160537 4.172174 3.510135 1.090486 2.737817 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162247 4.697345 4.010191 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766268 3.750235 39 H 3.735004 3.917207 2.133553 3.577348 4.908378 40 H 5.159448 5.044432 3.426071 5.646112 6.479833 41 H 5.604013 5.735711 3.423558 5.339397 6.999063 42 H 4.942003 2.860827 3.752130 6.229922 5.528642 43 H 4.948877 5.363724 7.158859 5.825771 3.494298 44 H 6.457716 4.456933 4.797650 7.243122 7.037777 45 H 6.334160 6.888071 8.583631 6.863319 4.839151 46 H 4.580794 5.215240 6.173505 4.623014 3.727912 47 H 8.291576 8.765488 10.410271 8.612244 6.866431 48 H 7.060296 7.543176 8.550205 6.972245 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767524 0.000000 19 C 1.383896 2.789571 7.991641 0.000000 20 C 2.756169 1.392114 8.106926 2.428071 0.000000 21 C 3.402089 4.185380 6.869803 4.129213 4.805169 22 C 6.652097 7.247077 1.368373 8.007705 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745807 1.475049 9.258109 9.116973 25 C 4.534248 4.153605 7.384465 5.130808 4.785976 26 C 9.125760 9.106618 2.508055 10.487245 10.473689 27 C 8.099198 7.516200 2.484380 9.395354 8.888535 28 C 10.321738 10.101014 3.778912 11.674637 11.479452 29 C 9.422687 8.687732 3.763800 10.700488 10.047368 30 C 10.454065 9.913448 4.266663 11.770855 11.286154 31 C 11.808063 11.139154 5.704593 13.109403 12.500490 32 H 2.765945 3.846524 4.315012 3.985861 4.811414 33 H 4.123113 4.471008 3.659651 5.449165 5.722612 34 H 2.942029 4.210157 4.680630 4.229902 5.209972 35 H 4.551624 3.774515 4.071402 5.567809 4.933603 36 H 3.381427 2.958687 5.335337 4.156497 3.803196 37 H 4.574520 4.589584 4.290073 5.532194 5.540495 38 H 3.962719 2.851589 4.917873 5.012655 4.165622 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335495 4.693750 7.094889 3.997523 5.204997 43 H 7.567639 8.282153 2.213682 8.914736 9.544903 44 H 5.408498 4.672909 8.125113 5.877466 5.188545 45 H 9.249205 9.498280 2.735440 10.614042 10.840231 46 H 7.330494 6.551091 2.673395 8.581728 7.912431 47 H 11.257775 11.134429 4.655195 12.619612 12.511553 48 H 9.761869 8.771611 4.633866 10.983988 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837636 0.000000 23 C 4.756600 8.826066 0.000000 24 C 7.934320 2.536680 9.768364 0.000000 25 C 2.091511 7.702238 5.217846 8.162788 0.000000 26 C 9.018195 3.022597 11.072161 1.401364 9.328258 27 C 8.099953 3.766751 9.714104 1.400856 7.980316 28 C 10.094473 4.404393 12.174935 2.421961 10.202367 29 C 9.280730 4.948085 10.948938 2.422023 8.981712 30 C 10.212180 5.203033 12.118499 2.791753 10.044082 31 C 11.474507 6.616786 13.395526 4.229699 11.163013 32 H 4.769776 4.230505 4.838548 5.697218 5.924849 33 H 3.245746 3.817191 6.102059 4.692271 3.888668 34 H 2.642763 4.444633 5.188137 5.971790 4.134687 35 H 6.321318 4.869949 5.694306 4.863360 6.510840 36 H 5.984575 5.798470 4.302637 6.375293 6.461719 37 H 6.875164 4.677857 5.930698 5.330835 7.535788 38 H 3.770891 5.622246 5.057095 5.622973 3.251051 39 H 4.680613 7.217166 3.372270 7.354249 4.238210 40 H 4.581337 8.524378 2.163054 9.986766 5.829429 41 H 5.641976 9.388800 2.141532 9.781217 5.300253 42 H 1.081185 6.861765 4.882271 8.273497 3.152428 43 H 7.557382 1.079922 9.796672 2.941687 8.488265 44 H 3.135850 8.551617 5.751302 8.774879 1.080504 45 H 9.162845 2.726984 11.317248 2.161991 9.694824 46 H 7.454546 4.031058 8.803279 2.146684 7.218532 47 H 10.968958 5.068213 13.169588 3.406310 11.139167 48 H 9.609865 5.890331 11.100707 3.406705 9.085829 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152502 8.075688 7.531518 8.391743 33 H 5.792514 4.971257 6.891900 6.215560 7.072691 34 H 7.002692 6.439321 8.235044 7.760585 8.567892 35 H 6.183721 4.662333 7.124146 5.845675 6.978159 36 H 7.651024 6.349325 8.708653 7.584848 8.678714 37 H 6.461454 5.534647 7.555076 6.775379 7.690718 38 H 6.961909 5.267005 7.824657 6.356935 7.560512 39 H 8.745055 6.945526 9.631523 8.025127 9.310916 40 H 11.157689 10.230725 12.393448 11.562694 12.577943 41 H 11.162471 9.422377 12.094536 10.502172 11.793665 42 H 9.287608 8.600499 10.443509 9.835970 10.691534 43 H 2.916138 4.304231 4.246812 5.302411 5.276916 44 H 9.947062 8.448412 10.720354 9.340851 10.442134 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398308 3.329253 0.000000 34 H 9.946576 2.562211 1.782545 0.000000 35 H 8.226743 3.061651 4.269412 4.699611 0.000000 36 H 9.963277 2.502437 4.747916 4.521917 1.777485 37 H 9.003320 2.488117 4.909122 4.831507 1.774753 38 H 8.740972 4.038715 2.567894 3.507068 3.450579 39 H 10.467906 4.300905 4.513773 4.670744 3.444588 40 H 13.942984 4.520699 6.127513 4.696284 6.453965 41 H 12.943885 5.785601 6.577218 6.217408 5.484791 42 H 12.000561 4.678440 3.636494 2.534680 6.707163 43 H 6.618987 5.166603 4.632102 5.206474 5.932547 44 H 11.472950 6.864988 4.778286 5.186482 7.124800 45 H 4.587358 6.825831 5.997082 7.006761 6.639145 46 H 4.600729 5.592528 4.467616 5.939405 3.821953 47 H 2.674336 8.951074 7.786643 9.075146 8.138867 48 H 2.673181 8.067936 6.701183 8.300449 6.074071 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963692 4.801170 0.000000 39 H 3.095286 4.632513 2.390033 0.000000 40 H 4.975799 6.201102 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724911 2.501819 4.297649 42 H 6.205308 6.991511 4.582178 5.346300 4.212419 43 H 6.842732 5.655001 6.600569 8.272124 9.365270 44 H 7.148481 8.296888 3.768109 4.599098 6.604736 45 H 7.950775 6.661161 7.482025 9.248877 11.196671 46 H 5.533218 4.945323 4.345666 5.923618 9.468726 47 H 9.688940 8.460597 8.858943 10.691135 13.301306 48 H 7.840323 7.199116 6.449400 8.003742 11.902745 41 42 43 44 45 41 H 0.000000 42 H 6.127958 0.000000 43 H 10.431175 7.512992 0.000000 44 H 5.503116 4.168857 9.340954 0.000000 45 H 11.600624 9.310501 2.267134 10.392933 0.000000 46 H 8.400488 8.022433 4.774021 7.655015 4.295394 47 H 13.147674 11.271208 4.702809 11.667652 2.461276 48 H 10.446556 10.255612 6.322282 9.330462 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728546100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000002 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000822 -0.000003172 -0.000002049 2 9 0.000000541 -0.000002431 -0.000000147 3 9 -0.000000305 0.000001279 0.000000620 4 8 -0.000000284 0.000001454 0.000000645 5 7 0.000000140 -0.000001130 0.000003257 6 7 0.000000167 -0.000000132 -0.000001614 7 7 -0.000000258 0.000000384 0.000004055 8 7 -0.000000032 -0.000001266 0.000005247 9 7 -0.000000515 0.000002748 -0.000001086 10 6 -0.000000115 -0.000000027 0.000000266 11 6 0.000000186 -0.000000380 -0.000001587 12 6 0.000000124 -0.000001465 0.000001524 13 6 -0.000000013 0.000000334 0.000000254 14 6 -0.000000028 0.000001037 -0.000002742 15 6 0.000000288 -0.000001176 -0.000001528 16 6 0.000000039 -0.000000900 0.000000128 17 6 -0.000000360 0.000001896 0.000000710 18 6 0.000000308 -0.000001168 -0.000001702 19 6 0.000000173 -0.000000602 0.000000279 20 6 -0.000000569 0.000002242 0.000000753 21 6 0.000000101 -0.000002092 0.000003906 22 6 0.000000650 -0.000002746 -0.000001919 23 6 -0.000000200 0.000000992 0.000000498 24 6 0.000000151 -0.000000290 -0.000001585 25 6 -0.000000431 0.000000114 0.000005084 26 6 0.000000381 -0.000001135 -0.000001967 27 6 -0.000000186 0.000001323 -0.000001059 28 6 0.000000188 -0.000000342 -0.000001813 29 6 -0.000000381 0.000002105 -0.000000978 30 6 -0.000000215 0.000001281 -0.000001333 31 6 -0.000000311 0.000002090 -0.000001179 32 1 0.000000400 -0.000001423 -0.000001903 33 1 0.000000204 -0.000001448 0.000001564 34 1 0.000000501 -0.000002549 0.000001029 35 1 -0.000000270 0.000001988 -0.000002387 36 1 -0.000000151 0.000001490 -0.000002703 37 1 0.000000103 0.000000654 -0.000004018 38 1 -0.000000459 0.000001525 0.000001859 39 1 -0.000000649 0.000002929 0.000000813 40 1 0.000000306 -0.000001600 0.000000040 41 1 -0.000000756 0.000003490 0.000000967 42 1 0.000000449 -0.000003145 0.000003457 43 1 0.000000865 -0.000003742 -0.000002035 44 1 -0.000000580 0.000001045 0.000006210 45 1 0.000000637 -0.000002359 -0.000002394 46 1 -0.000000329 0.000001938 -0.000000760 47 1 0.000000327 -0.000000973 -0.000002154 48 1 -0.000000653 0.000003356 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000033 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 16 17 18 80 DE= -2.18D-11 DEPred=-1.84D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00269 0.00308 0.00458 0.00584 Eigenvalues --- 0.00862 0.00939 0.01325 0.01483 0.01498 Eigenvalues --- 0.01591 0.01845 0.01969 0.02088 0.02111 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02196 Eigenvalues --- 0.02203 0.02213 0.02220 0.02239 0.02242 Eigenvalues --- 0.02273 0.02282 0.02295 0.02310 0.02483 Eigenvalues --- 0.02503 0.02688 0.02800 0.02980 0.04085 Eigenvalues --- 0.04881 0.05152 0.05299 0.05635 0.05699 Eigenvalues --- 0.05733 0.05830 0.06728 0.07059 0.07193 Eigenvalues --- 0.07793 0.08463 0.08808 0.09260 0.12316 Eigenvalues --- 0.14290 0.15068 0.15276 0.15956 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16054 0.16101 0.16292 0.17264 Eigenvalues --- 0.17648 0.19931 0.20438 0.21147 0.22079 Eigenvalues --- 0.22498 0.22756 0.23048 0.23722 0.24092 Eigenvalues --- 0.24240 0.24432 0.24911 0.25000 0.25180 Eigenvalues --- 0.25449 0.25965 0.26442 0.26892 0.27993 Eigenvalues --- 0.28519 0.29295 0.29990 0.30994 0.31687 Eigenvalues --- 0.32622 0.33734 0.34096 0.34174 0.34562 Eigenvalues --- 0.34574 0.34623 0.34978 0.35061 0.35199 Eigenvalues --- 0.35470 0.35484 0.35540 0.35622 0.35673 Eigenvalues --- 0.35703 0.35814 0.35927 0.36306 0.36573 Eigenvalues --- 0.37076 0.40146 0.41006 0.42120 0.42723 Eigenvalues --- 0.43013 0.43463 0.44422 0.46035 0.46191 Eigenvalues --- 0.46537 0.46831 0.47280 0.47559 0.47681 Eigenvalues --- 0.48131 0.49553 0.49962 0.50625 0.52302 Eigenvalues --- 0.52928 0.53319 0.55267 0.56536 0.60564 Eigenvalues --- 0.63646 0.66143 1.30305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.86563831D-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: 0.43031 0.56969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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=-1.960489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550698 2.613051 2 9 0 -3.555459 -0.924286 1.740453 3 9 0 -6.938799 -0.986713 -1.491135 4 8 0 -0.783505 0.306813 -1.221870 5 7 0 -2.203785 2.004650 0.784482 6 7 0 1.569205 -1.036958 0.238667 7 7 0 -1.994670 2.742603 -0.325312 8 7 0 -3.829728 3.466291 0.764805 9 7 0 8.696820 0.780401 -1.731146 10 6 0 -1.506664 -0.179498 -0.116716 11 6 0 -0.867566 -1.537868 0.290948 12 6 0 -1.387737 0.834062 1.046904 13 6 0 -2.976277 -0.397513 -0.489788 14 6 0 -0.783452 -2.491128 -0.903807 15 6 0 0.498720 -1.349542 0.899593 16 6 0 -3.934628 -0.764332 0.453198 17 6 0 -3.420328 -0.237590 -1.803042 18 6 0 2.669098 -0.932660 1.066651 19 6 0 -5.270063 -0.968428 0.152990 20 6 0 -4.752099 -0.433369 -2.158061 21 6 0 -3.306610 2.438582 1.412929 22 6 0 2.416190 -1.173735 2.389664 23 6 0 -5.651864 -0.795518 -1.168832 24 6 0 3.973884 -0.574163 0.479468 25 6 0 -2.993500 3.608020 -0.292590 26 6 0 5.158064 -0.666391 1.223129 27 6 0 4.034254 -0.132002 -0.848406 28 6 0 6.375318 -0.316858 0.660578 29 6 0 5.247064 0.218539 -1.422330 30 6 0 6.420958 0.127785 -0.666388 31 6 0 7.681618 0.489269 -1.256096 32 1 0 -1.519498 -1.969442 1.057605 33 1 0 -0.343405 1.144273 1.131733 34 1 0 -1.718785 0.407357 1.993565 35 1 0 -0.125090 -2.073239 -1.666098 36 1 0 -1.773497 -2.650971 -1.336803 37 1 0 -0.383532 -3.455383 -0.583215 38 1 0 -1.026490 1.241692 -1.341723 39 1 0 -2.695111 0.039260 -2.559142 40 1 0 -5.980299 -1.248894 0.920517 41 1 0 -5.093702 -0.310237 -3.178587 42 1 0 -3.674666 1.985523 2.323001 43 1 0 3.095482 -1.143387 3.228636 44 1 0 -3.115061 4.364801 -1.054164 45 1 0 5.135335 -1.024947 2.246395 46 1 0 3.117388 -0.064827 -1.421912 47 1 0 7.289530 -0.391426 1.238442 48 1 0 5.290730 0.562898 -2.449465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975462 3.364456 6.045415 2.987523 0.000000 6 N 2.561247 5.341370 8.682216 3.078008 4.876961 7 N 5.885794 4.488822 6.301694 2.864230 1.349055 8 N 7.044978 4.506027 5.880887 4.817536 2.186429 9 N 9.345261 12.848201 15.736990 9.505798 11.253904 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569773 2.876076 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953251 4.138976 6.363687 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260925 9.942679 4.323666 5.696700 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820153 3.387932 5.775728 4.225241 1.341441 22 C 1.715290 6.012012 10.129729 5.047103 5.832916 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642229 11.096851 5.128685 6.701261 25 C 7.009099 4.999086 6.173611 4.079903 2.086752 26 C 4.698521 8.732675 12.401771 6.498260 7.843704 27 C 4.972872 8.058142 11.025041 4.852096 6.792992 28 C 6.073786 10.007768 13.503491 7.428413 8.888518 29 C 6.290301 9.423038 12.245515 6.034545 7.973416 30 C 6.755978 10.316425 13.431508 7.228063 8.945045 31 C 8.189679 11.715346 14.696610 8.467158 10.206935 32 H 2.789426 2.388256 6.068826 3.304396 4.041813 33 H 3.266474 3.868690 7.410786 2.536626 2.078904 34 H 3.217340 2.282698 6.429238 3.350206 2.061176 35 H 4.400418 4.969116 6.902013 2.509083 5.191868 36 H 4.818659 3.953016 5.428989 3.121182 5.134180 37 H 3.891864 4.676217 7.063297 3.836922 5.915731 38 H 5.159594 4.537284 6.320088 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909473 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423674 42 H 5.677663 2.969942 5.834070 4.872678 2.128591 43 H 2.451437 6.818922 11.089976 6.079196 6.630705 44 H 7.964970 5.998189 6.591708 4.683113 3.127517 45 H 4.424201 8.706090 12.639434 6.988212 8.073309 46 H 4.904726 7.434118 10.098592 3.923659 6.120931 47 H 6.774718 10.869670 14.500010 8.468445 9.801545 48 H 7.116438 9.900615 12.364508 6.202330 8.288837 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960591 13.052133 0.000000 10 C 3.212865 2.969905 4.411970 10.374915 0.000000 11 C 2.488272 4.469069 5.834428 10.046926 1.555573 12 C 3.591305 2.427730 3.601601 10.460341 1.547726 13 C 4.647681 3.294076 4.151068 11.797865 1.531821 14 C 2.992467 5.403115 6.896007 10.062950 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514756 4.082660 4.243380 12.911663 2.561610 17 C 5.450046 3.619080 4.525504 12.160047 2.551310 18 C 1.380651 6.098840 7.853446 6.862629 4.405065 19 C 6.840148 4.972799 4.702725 14.201485 3.854650 20 C 6.787305 4.587939 4.959966 13.510326 3.842446 21 C 6.101790 2.198885 1.322839 12.518670 3.526182 22 C 2.315790 6.493420 7.948680 7.761832 4.760172 23 C 7.360923 5.157994 5.022166 14.445914 4.320777 24 C 2.460618 6.875481 8.792215 5.387743 5.526988 25 C 6.532712 1.321998 1.355526 12.113152 4.072703 26 C 3.739839 8.073445 9.903006 4.831536 6.815486 27 C 2.842031 6.699620 8.797294 4.832310 5.589222 28 C 4.878040 8.965990 10.884211 3.509087 7.921407 29 C 4.226326 7.747068 9.885323 3.508827 6.890276 30 C 5.071021 8.819093 10.875224 2.595990 7.952594 31 C 6.474973 9.978698 12.060588 1.158044 9.282777 32 H 3.328704 4.933723 5.913552 10.941294 2.140817 33 H 3.035361 2.721087 4.204860 9.489686 2.159667 34 H 3.997073 3.302526 3.914461 11.067857 2.200609 35 H 2.751844 5.337169 7.093661 9.272194 2.809909 36 H 4.032468 5.492056 6.787175 11.025305 2.769114 37 H 3.215191 6.409158 7.848757 10.085256 3.494348 38 H 3.798357 2.055042 4.152643 9.742032 1.936747 39 H 5.212521 3.576126 4.907191 11.446002 2.725015 40 H 7.583195 5.776624 5.184803 15.052148 4.715175 41 H 7.523303 5.202405 5.604475 13.909100 4.717944 42 H 6.401408 3.226317 2.155155 13.074482 3.916601 43 H 3.358685 7.324010 8.676297 7.724985 5.770633 44 H 7.265863 2.101910 2.150981 12.362311 4.910845 45 H 4.092480 8.464342 10.136009 5.635981 7.100367 46 H 2.469703 5.934420 8.094007 5.651556 4.806095 47 H 5.842806 9.922895 11.778973 3.488853 8.902494 48 H 4.861619 7.895581 10.096731 3.487799 7.224779 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507533 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829368 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431165 6.002969 5.393879 22 C 3.914111 4.506009 6.162181 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572437 7.019643 5.312292 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159274 6.717881 8.317084 6.569258 4.720261 27 C 5.225173 5.824386 7.024717 5.364592 4.127700 28 C 7.354377 7.857410 9.422429 7.643477 5.971429 29 C 6.588551 7.106094 8.298945 6.631614 5.513345 30 C 7.537472 8.025579 9.413561 7.669329 6.301404 31 C 8.921389 9.363540 10.722142 8.981330 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685973 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159447 5.044433 3.426071 5.646106 6.479835 41 H 5.604014 5.735710 3.423558 5.339397 6.999064 42 H 4.941997 2.860827 3.752118 6.229913 5.528644 43 H 4.948876 5.363722 7.158859 5.825772 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334168 6.888045 8.583624 6.863344 4.839156 46 H 4.580787 5.215286 6.173515 4.622979 3.727908 47 H 8.291580 8.765471 10.410264 8.612260 6.866433 48 H 7.060290 7.543212 8.550211 6.972218 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402080 4.185367 6.869808 4.129203 4.805155 22 C 6.652098 7.247075 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745805 1.475049 9.258109 9.116971 25 C 4.534246 4.153597 7.384465 5.130805 4.785967 26 C 9.125757 9.106613 2.508055 10.487243 10.473685 27 C 8.099204 7.516201 2.484381 9.395357 8.888534 28 C 10.321736 10.101009 3.778912 11.674635 11.479447 29 C 9.422692 8.687732 3.763801 10.700490 10.047366 30 C 10.454067 9.913444 4.266664 11.770855 11.286150 31 C 11.808064 11.139150 5.704594 13.109403 12.500485 32 H 2.765945 3.846527 4.315013 3.985862 4.811418 33 H 4.123114 4.471006 3.659654 5.449165 5.722611 34 H 2.942031 4.210158 4.680634 4.229903 5.209972 35 H 4.551619 3.774514 4.071402 5.567804 4.933601 36 H 3.381420 2.958689 5.335338 4.156490 3.803196 37 H 4.574515 4.589585 4.290074 5.532190 5.540495 38 H 3.962719 2.851587 4.917870 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335483 4.693735 7.094896 3.997507 5.204980 43 H 7.567641 8.282151 2.213683 8.914738 9.544902 44 H 5.408497 4.672902 8.125112 5.877464 5.188537 45 H 9.249200 9.498275 2.735441 10.614040 10.840228 46 H 7.330504 6.551095 2.673395 8.581734 7.912432 47 H 11.257771 11.134422 4.655195 12.619609 12.511548 48 H 9.761876 8.771611 4.633866 10.983992 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756587 8.826067 0.000000 24 C 7.934329 2.536680 9.768363 0.000000 25 C 2.091511 7.702235 5.217840 8.162791 0.000000 26 C 9.018181 3.022594 11.072159 1.401365 9.328236 27 C 8.099989 3.766755 9.714104 1.400856 7.980352 28 C 10.094464 4.404392 12.174932 2.421961 10.202350 29 C 9.280766 4.948088 10.948937 2.422024 8.981748 30 C 10.212194 5.203035 12.118497 2.791754 10.044091 31 C 11.474522 6.616787 13.395523 4.229700 11.163023 32 H 4.769770 4.230505 4.838551 5.697218 5.924846 33 H 3.245749 3.817188 6.102059 4.692276 3.888669 34 H 2.642764 4.444634 5.188138 5.971796 4.134688 35 H 6.321314 4.869951 5.694302 4.863359 6.510838 36 H 5.984565 5.798471 4.302633 6.375292 6.461715 37 H 6.875158 4.677860 5.930695 5.330834 7.535785 38 H 3.770888 5.622241 5.057094 5.622971 3.251048 39 H 4.680601 7.217163 3.372270 7.354246 4.238200 40 H 4.581328 8.524381 2.163054 9.986768 5.829427 41 H 5.641961 9.388799 2.141532 9.781213 5.300243 42 H 1.081185 6.861770 4.882254 8.273507 3.152428 43 H 7.557386 1.079922 9.796673 2.941689 8.488263 44 H 3.135850 8.551613 5.751297 8.774880 1.080504 45 H 9.162812 2.726978 11.317246 2.161991 9.694781 46 H 7.454605 4.031063 8.803281 2.146684 7.218596 47 H 10.968937 5.068211 13.169584 3.406310 11.139135 48 H 9.609918 5.890335 11.100706 3.406705 9.085887 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152498 8.075691 7.531514 8.391743 33 H 5.792498 4.971291 6.891889 6.215591 7.072701 34 H 7.002683 6.439345 8.235038 7.760608 8.567900 35 H 6.183734 4.662313 7.124156 5.845657 6.978156 36 H 7.651036 6.349308 8.708662 7.584832 8.678711 37 H 6.461474 5.534620 7.555092 6.775355 7.690715 38 H 6.961894 5.267023 7.824644 6.356951 7.560512 39 H 8.745049 6.945525 9.631516 8.025125 9.310911 40 H 11.157689 10.230729 12.393447 11.562698 12.577944 41 H 11.162467 9.422373 12.094530 10.502166 11.793659 42 H 9.287599 8.600534 10.443505 9.836006 10.691551 43 H 2.916133 4.304238 4.246811 5.302418 5.276920 44 H 9.947037 8.448448 10.720334 9.340887 10.442142 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398318 3.329251 0.000000 34 H 9.946586 2.562209 1.782545 0.000000 35 H 8.226739 3.061651 4.269415 4.699612 0.000000 36 H 9.963273 2.502436 4.747916 4.521915 1.777485 37 H 9.003315 2.488117 4.909123 4.831506 1.774753 38 H 8.740974 4.038715 2.567893 3.507068 3.450581 39 H 10.467901 4.300908 4.513771 4.670744 3.444589 40 H 13.942985 4.520700 6.127514 4.696286 6.453960 41 H 12.943878 5.785605 6.577217 6.217408 5.484789 42 H 12.000579 4.678432 3.636498 2.534681 6.707157 43 H 6.618990 5.166602 4.632099 5.206474 5.932548 44 H 11.472959 6.864986 4.778286 5.186482 7.124798 45 H 4.587357 6.825840 5.997048 7.006738 6.639170 46 H 4.600729 5.592520 4.467675 5.939445 3.821912 47 H 2.674336 8.951079 7.786621 9.075131 8.138884 48 H 2.673181 8.067930 6.701228 8.300482 6.074042 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095292 4.632517 2.390031 0.000000 40 H 4.975792 6.201097 5.988403 4.955787 0.000000 41 H 4.460378 6.230056 4.724910 2.501819 4.297649 42 H 6.205295 6.991502 4.582174 5.346287 4.212405 43 H 6.842733 5.655004 6.600564 8.272122 9.365273 44 H 7.148478 8.296886 3.768106 4.599089 6.604736 45 H 7.950799 6.661201 7.482000 9.248870 11.196670 46 H 5.533185 4.945273 4.345705 5.923620 9.468733 47 H 9.688957 8.460623 8.858923 10.691127 13.301304 48 H 7.840297 7.199077 6.449428 8.003742 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127940 0.000000 43 H 10.431174 7.512999 0.000000 44 H 5.503106 4.168857 9.340951 0.000000 45 H 11.600622 9.310473 2.267119 10.392887 0.000000 46 H 8.400485 8.022488 4.774031 7.655081 4.295394 47 H 13.147668 11.271191 4.702804 11.667615 2.461275 48 H 10.446550 10.255663 6.322291 9.330522 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730389632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2135 1083. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 -0.000003164 -0.000002039 2 9 0.000000492 -0.000002408 -0.000000187 3 9 -0.000000293 0.000001277 0.000000618 4 8 -0.000000343 0.000001424 0.000000653 5 7 0.000000063 -0.000001045 0.000003010 6 7 0.000000197 -0.000000207 -0.000001569 7 7 -0.000000406 0.000000192 0.000004045 8 7 -0.000000146 -0.000001139 0.000005322 9 7 -0.000000384 0.000002781 -0.000001132 10 6 0.000000005 0.000000013 0.000000274 11 6 0.000000239 -0.000000463 -0.000001536 12 6 0.000000156 -0.000001375 0.000001487 13 6 -0.000000077 0.000000331 0.000000359 14 6 -0.000000039 0.000001028 -0.000002736 15 6 0.000000157 -0.000001104 -0.000001576 16 6 0.000000191 -0.000000882 0.000000203 17 6 -0.000000434 0.000001925 0.000000648 18 6 0.000000464 -0.000001104 -0.000001651 19 6 0.000000105 -0.000000601 0.000000231 20 6 -0.000000514 0.000002251 0.000000741 21 6 0.000000236 -0.000002120 0.000003939 22 6 0.000000664 -0.000002737 -0.000002003 23 6 -0.000000240 0.000000990 0.000000497 24 6 0.000000086 -0.000000325 -0.000001581 25 6 -0.000000207 0.000000041 0.000005162 26 6 0.000000357 -0.000001149 -0.000002012 27 6 -0.000000147 0.000001354 -0.000001031 28 6 0.000000239 -0.000000308 -0.000002069 29 6 -0.000000224 0.000002143 -0.000000822 30 6 -0.000000043 0.000001310 -0.000001371 31 6 -0.000000755 0.000001980 -0.000001001 32 1 0.000000419 -0.000001431 -0.000001939 33 1 0.000000180 -0.000001446 0.000001591 34 1 0.000000465 -0.000002586 0.000001027 35 1 -0.000000256 0.000002004 -0.000002407 36 1 -0.000000143 0.000001481 -0.000002705 37 1 0.000000112 0.000000659 -0.000004026 38 1 -0.000000424 0.000001527 0.000001878 39 1 -0.000000629 0.000002902 0.000000813 40 1 0.000000313 -0.000001596 0.000000058 41 1 -0.000000756 0.000003475 0.000000992 42 1 0.000000414 -0.000003132 0.000003471 43 1 0.000000895 -0.000003738 -0.000002038 44 1 -0.000000611 0.000001052 0.000006210 45 1 0.000000631 -0.000002436 -0.000002402 46 1 -0.000000366 0.000001991 -0.000000743 47 1 0.000000297 -0.000001032 -0.000002180 48 1 -0.000000678 0.000003399 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000060 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 16 17 18 81 DE= 3.87D-11 DEPred=-1.96D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00156 0.00255 0.00371 0.00496 0.00571 Eigenvalues --- 0.00881 0.00934 0.01298 0.01466 0.01500 Eigenvalues --- 0.01598 0.01846 0.01969 0.02089 0.02111 Eigenvalues --- 0.02149 0.02155 0.02188 0.02190 0.02196 Eigenvalues --- 0.02203 0.02213 0.02220 0.02238 0.02240 Eigenvalues --- 0.02272 0.02282 0.02296 0.02310 0.02470 Eigenvalues --- 0.02503 0.02707 0.02795 0.02990 0.04086 Eigenvalues --- 0.04877 0.05132 0.05290 0.05634 0.05694 Eigenvalues --- 0.05728 0.05842 0.06696 0.06902 0.07064 Eigenvalues --- 0.07777 0.08441 0.08766 0.09247 0.12268 Eigenvalues --- 0.14120 0.14948 0.15293 0.15953 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16030 0.16052 0.16104 0.16287 0.17256 Eigenvalues --- 0.17634 0.19920 0.20449 0.20834 0.22078 Eigenvalues --- 0.22462 0.22757 0.23055 0.23745 0.24070 Eigenvalues --- 0.24233 0.24426 0.24910 0.24999 0.25176 Eigenvalues --- 0.25446 0.25966 0.26424 0.26914 0.27963 Eigenvalues --- 0.28397 0.29276 0.29934 0.30982 0.31588 Eigenvalues --- 0.32596 0.33685 0.34082 0.34168 0.34555 Eigenvalues --- 0.34574 0.34624 0.34981 0.35042 0.35153 Eigenvalues --- 0.35466 0.35484 0.35530 0.35622 0.35661 Eigenvalues --- 0.35700 0.35827 0.35928 0.36310 0.36551 Eigenvalues --- 0.37018 0.40106 0.40891 0.42115 0.42673 Eigenvalues --- 0.42890 0.43408 0.44405 0.46040 0.46168 Eigenvalues --- 0.46484 0.46818 0.47279 0.47557 0.47690 Eigenvalues --- 0.48116 0.49534 0.49803 0.50554 0.52274 Eigenvalues --- 0.52923 0.53298 0.55271 0.56531 0.60511 Eigenvalues --- 0.63514 0.66056 1.30310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.79086452D-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: 0.27264 0.72736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04885 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1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 -0.00000 0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 0.00000 -0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 -0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 -0.00000 0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 -0.00000 2.21848 A57 1.92125 0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 -0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 -0.00000 0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 -0.00000 0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 0.00000 2.10053 A75 2.08683 0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 0.00000 2.10251 A77 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 -0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 -0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A85 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 0.00000 0.00000 0.00622 D2 -3.13834 -0.00000 -0.00000 0.00000 -0.00000 -3.13834 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 -0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 -0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 0.00000 0.00000 0.00000 0.00000 -0.82120 D7 1.30089 0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 0.00000 0.00000 -0.00001 -0.00000 3.02895 D9 0.01403 0.00000 -0.00000 0.00000 -0.00000 0.01403 D10 -1.01990 0.00000 0.00000 -0.00000 -0.00000 -1.01990 D11 1.05744 0.00000 0.00000 -0.00000 -0.00000 1.05743 D12 3.12680 0.00000 0.00000 -0.00000 -0.00000 3.12680 D13 1.96644 0.00000 0.00001 -0.00001 -0.00000 1.96643 D14 -2.23941 0.00000 0.00001 -0.00001 -0.00000 -2.23942 D15 -0.17005 0.00000 0.00001 -0.00001 -0.00000 -0.17005 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 0.00000 -0.00000 0.00000 0.00000 3.12892 D18 -3.01906 -0.00000 -0.00001 0.00001 0.00000 -3.01906 D19 0.12971 0.00000 -0.00001 0.00001 0.00000 0.12971 D20 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 0.00000 0.00000 -0.00000 0.00000 3.14030 D22 -0.00054 0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 0.00000 -0.00000 0.00000 0.00000 -0.00407 D25 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 0.00000 -0.00000 0.00000 0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 -0.00000 -0.00000 0.00000 0.00000 3.13961 D30 -0.92874 0.00000 0.00000 -0.00000 0.00000 -0.92874 D31 1.22458 0.00000 0.00000 -0.00000 0.00000 1.22458 D32 -3.00909 0.00000 0.00000 -0.00000 0.00000 -3.00909 D33 -2.99482 0.00000 0.00000 -0.00000 0.00000 -2.99482 D34 -0.84150 0.00000 0.00000 -0.00000 0.00000 -0.84150 D35 1.20801 0.00000 0.00000 -0.00000 0.00000 1.20801 D36 1.16520 -0.00000 0.00000 -0.00000 0.00000 1.16520 D37 -2.96467 -0.00000 0.00000 -0.00000 0.00000 -2.96467 D38 -0.91515 0.00000 0.00000 -0.00000 0.00000 -0.91515 D39 1.29056 -0.00000 -0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 0.00000 -0.00000 0.00000 -0.00000 -0.78987 D41 -2.90113 0.00000 -0.00000 0.00000 -0.00000 -2.90113 D42 -2.94488 -0.00000 -0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 0.00000 -0.00000 0.00000 -0.00000 1.25788 D44 -0.85338 0.00000 -0.00000 0.00000 -0.00000 -0.85338 D45 -0.83209 -0.00000 -0.00000 0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 -0.00000 0.00000 -0.00000 -2.91251 D47 1.25940 -0.00000 -0.00000 0.00000 -0.00000 1.25940 D48 -3.04263 0.00000 0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 0.00000 0.00000 -0.00000 -0.00000 0.10022 D50 1.18224 0.00000 0.00000 -0.00000 -0.00000 1.18224 D51 -1.95810 0.00000 0.00000 -0.00000 -0.00000 -1.95810 D52 -0.93657 -0.00000 0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 -0.00000 0.00000 -0.00000 -0.00000 2.20628 D54 1.10613 0.00000 -0.00000 0.00000 0.00000 1.10613 D55 -0.99501 0.00000 -0.00000 0.00000 0.00000 -0.99501 D56 -3.08735 0.00000 -0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 -0.00000 -0.00000 0.00000 0.00000 -1.06298 D58 3.11906 -0.00000 -0.00000 0.00000 0.00000 3.11906 D59 1.02673 -0.00000 -0.00000 0.00000 0.00000 1.02673 D60 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D61 1.05321 0.00000 -0.00000 0.00000 0.00000 1.05321 D62 -1.03913 0.00000 -0.00000 0.00000 0.00000 -1.03913 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28298 0.00000 0.00000 0.00000 0.00000 -1.28298 D65 -2.25666 0.00000 0.00000 0.00000 0.00000 -2.25666 D66 0.88163 0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96531 0.00000 0.00000 0.00000 0.00000 2.96532 D69 0.00761 0.00000 -0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 0.00000 -0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 -0.00000 -0.00000 0.00000 0.00000 -0.00234 D73 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D74 0.00765 -0.00000 -0.00000 0.00000 0.00000 0.00765 D75 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 -0.00000 0.00000 0.00000 -3.13696 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95709 0.00000 0.00003 -0.00000 0.00003 -2.95706 D90 0.18457 0.00000 0.00003 -0.00000 0.00003 0.18460 D91 0.19266 0.00000 0.00003 -0.00000 0.00003 0.19269 D92 -2.94886 0.00000 0.00003 -0.00000 0.00003 -2.94883 D93 3.14103 -0.00000 -0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 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3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.719902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550699 2.613054 2 9 0 -3.555457 -0.924279 1.740457 3 9 0 -6.938800 -0.986716 -1.491128 4 8 0 -0.783505 0.306807 -1.221872 5 7 0 -2.203783 2.004652 0.784474 6 7 0 1.569205 -1.036957 0.238670 7 7 0 -1.994666 2.742602 -0.325323 8 7 0 -3.829728 3.466291 0.764787 9 7 0 8.696817 0.780410 -1.731143 10 6 0 -1.506663 -0.179499 -0.116716 11 6 0 -0.867567 -1.537869 0.290953 12 6 0 -1.387736 0.834065 1.046900 13 6 0 -2.976276 -0.397515 -0.489787 14 6 0 -0.783454 -2.491133 -0.903799 15 6 0 0.498720 -1.349541 0.899596 16 6 0 -3.934628 -0.764330 0.453202 17 6 0 -3.420328 -0.237596 -1.803041 18 6 0 2.669098 -0.932661 1.066652 19 6 0 -5.270063 -0.968426 0.152995 20 6 0 -4.752100 -0.433376 -2.158058 21 6 0 -3.306610 2.438585 1.412916 22 6 0 2.416192 -1.173736 2.389666 23 6 0 -5.651865 -0.795521 -1.168828 24 6 0 3.973883 -0.574162 0.479469 25 6 0 -2.993497 3.608018 -0.292606 26 6 0 5.158069 -0.666424 1.223119 27 6 0 4.034249 -0.131966 -0.848393 28 6 0 6.375322 -0.316889 0.660568 29 6 0 5.247058 0.218578 -1.422316 30 6 0 6.420956 0.127791 -0.666385 31 6 0 7.681616 0.489276 -1.256093 32 1 0 -1.519498 -1.969440 1.057612 33 1 0 -0.343403 1.144276 1.131727 34 1 0 -1.718783 0.407365 1.993563 35 1 0 -0.125090 -2.073247 -1.666091 36 1 0 -1.773498 -2.650976 -1.336795 37 1 0 -0.383535 -3.455387 -0.583203 38 1 0 -1.026489 1.241686 -1.341728 39 1 0 -2.695112 0.039251 -2.559142 40 1 0 -5.980298 -1.248889 0.920524 41 1 0 -5.093704 -0.310247 -3.178585 42 1 0 -3.674668 1.985528 2.322989 43 1 0 3.095484 -1.143387 3.228637 44 1 0 -3.115058 4.364795 -1.054184 45 1 0 5.135342 -1.025011 2.246374 46 1 0 3.117379 -0.064765 -1.421890 47 1 0 7.289537 -0.391484 1.238423 48 1 0 5.290720 0.562965 -2.449442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975468 3.364456 6.045414 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876958 7 N 5.885800 4.488823 6.301696 2.864230 1.349055 8 N 7.044985 4.506025 5.880880 4.817534 2.186429 9 N 9.345260 12.848198 15.736990 9.505796 11.253896 10 C 3.802590 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569779 2.876076 6.369548 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138976 6.363687 2.815961 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219566 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260924 9.942679 4.323666 5.696701 19 C 6.536531 2.337062 2.342681 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593081 21 C 5.820160 3.387929 5.775722 4.225239 1.341441 22 C 1.715290 6.012013 10.129729 5.047106 5.832920 23 C 7.480434 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642228 11.096851 5.128685 6.701259 25 C 7.009105 4.999086 6.173608 4.079901 2.086752 26 C 4.698521 8.732678 12.401772 6.498265 7.843718 27 C 4.972871 8.058135 11.025040 4.852088 6.792969 28 C 6.073786 10.007770 13.503492 7.428417 8.888528 29 C 6.290299 9.423032 12.245514 6.034538 7.973394 30 C 6.755977 10.316422 13.431508 7.228061 8.945039 31 C 8.189678 11.715343 14.696610 8.467156 10.206928 32 H 2.789426 2.388256 6.068826 3.304396 4.041813 33 H 3.266481 3.868690 7.410786 2.536626 2.078904 34 H 3.217346 2.282698 6.429238 3.350206 2.061176 35 H 4.400416 4.969116 6.902014 2.509083 5.191868 36 H 4.818657 3.953016 5.428989 3.121181 5.134179 37 H 3.891860 4.676216 7.063297 3.836922 5.915730 38 H 5.159598 4.537285 6.320088 0.973348 2.547326 39 H 6.418898 4.489447 4.494680 2.348216 3.909472 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325987 5.190396 2.590270 4.773604 5.423674 42 H 5.677670 2.969939 5.834062 4.872676 2.128591 43 H 2.451438 6.818923 11.089977 6.079198 6.630710 44 H 7.964976 5.998189 6.591706 4.683111 3.127517 45 H 4.424201 8.706095 12.639434 6.988220 8.073337 46 H 4.904724 7.434107 10.098590 3.923642 6.120890 47 H 6.774718 10.869674 14.500011 8.468452 9.801564 48 H 7.116437 9.900606 12.364506 6.202318 8.288802 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050143 2.253778 0.000000 9 N 7.614844 10.960582 13.052125 0.000000 10 C 3.212864 2.969906 4.411968 10.374913 0.000000 11 C 2.488272 4.469069 5.834427 10.046926 1.555573 12 C 3.591303 2.427730 3.601601 10.460335 1.547726 13 C 4.647680 3.294077 4.151064 11.797864 1.531821 14 C 2.992468 5.403115 6.896004 10.062953 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082661 4.243376 12.911661 2.561610 17 C 5.450046 3.619081 4.525498 12.160046 2.551310 18 C 1.380651 6.098840 7.853448 6.862628 4.405065 19 C 6.840148 4.972800 4.702720 14.201484 3.854650 20 C 6.787305 4.587940 4.959959 13.510326 3.842446 21 C 6.101788 2.198885 1.322839 12.518663 3.526180 22 C 2.315790 6.493423 7.948685 7.761830 4.760173 23 C 7.360923 5.157995 5.022160 14.445914 4.320777 24 C 2.460618 6.875478 8.792214 5.387743 5.526987 25 C 6.532710 1.321998 1.355526 12.113142 4.072701 26 C 3.739837 8.073460 9.903024 4.831535 6.815490 27 C 2.842034 6.699594 8.797268 4.832310 5.589214 28 C 4.878038 8.966001 10.884225 3.509087 7.921410 29 C 4.226328 7.747042 9.885298 3.508827 6.890269 30 C 5.071021 8.819085 10.875218 2.595990 7.952592 31 C 6.474973 9.978690 12.060581 1.158044 9.282775 32 H 3.328705 4.933724 5.913550 10.941295 2.140817 33 H 3.035358 2.721086 4.204861 9.489679 2.159667 34 H 3.997071 3.302526 3.914461 11.067851 2.200609 35 H 2.751844 5.337169 7.093658 9.272197 2.809909 36 H 4.032469 5.492056 6.787170 11.025308 2.769114 37 H 3.215193 6.409158 7.848754 10.085263 3.494348 38 H 3.798355 2.055042 4.152640 9.742028 1.936748 39 H 5.212521 3.576127 4.907185 11.446002 2.725015 40 H 7.583194 5.776625 5.184798 15.052147 4.715175 41 H 7.523303 5.202406 5.604468 13.909101 4.717944 42 H 6.401406 3.226317 2.155155 13.074477 3.916599 43 H 3.358685 7.324014 8.676304 7.724982 5.770635 44 H 7.265860 2.101910 2.150981 12.362301 4.910844 45 H 4.092476 8.464370 10.136043 5.635982 7.100375 46 H 2.469709 5.934373 8.093962 5.651556 4.806081 47 H 5.842803 9.922915 11.778999 3.488853 8.902499 48 H 4.861622 7.895540 10.096690 3.487798 7.224769 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797908 2.527950 3.431161 6.002966 5.393879 22 C 3.914111 4.506013 6.162182 4.777047 2.434731 23 C 5.056831 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572436 7.019642 5.312294 3.585314 25 C 5.598238 3.473840 4.010420 6.515941 6.180155 26 C 6.159272 6.717892 8.317086 6.569249 4.720259 27 C 5.225176 5.824368 7.024712 5.364606 4.127701 28 C 7.354376 7.857417 9.422431 7.643471 5.971428 29 C 6.588553 7.106078 8.298941 6.631627 5.513347 30 C 7.537472 8.025574 9.413560 7.669332 6.301404 31 C 8.921389 9.363535 10.722140 8.981334 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189655 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159447 5.044433 3.426071 5.646106 6.479834 41 H 5.604014 5.735710 3.423558 5.339398 6.999064 42 H 4.941995 2.860827 3.752113 6.229910 5.528644 43 H 4.948877 5.363726 7.158860 5.825771 3.494298 44 H 6.457713 4.456933 4.797646 7.243117 7.037776 45 H 6.334162 6.888065 8.583629 6.863327 4.839152 46 H 4.580792 5.215254 6.173506 4.623005 3.727912 47 H 8.291577 8.765484 10.410268 8.612249 6.866431 48 H 7.060294 7.543187 8.550204 6.972239 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402076 4.185362 6.869810 4.129198 4.805149 22 C 6.652099 7.247076 1.368373 8.007707 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258109 9.116971 25 C 4.534245 4.153594 7.384466 5.130804 4.785964 26 C 9.125760 9.106615 2.508055 10.487245 10.473687 27 C 8.099199 7.516198 2.484381 9.395353 8.888532 28 C 10.321738 10.101011 3.778912 11.674636 11.479449 29 C 9.422687 8.687729 3.763800 10.700487 10.047364 30 C 10.454065 9.913444 4.266663 11.770854 11.286150 31 C 11.808062 11.139150 5.704593 13.109402 12.500485 32 H 2.765945 3.846526 4.315012 3.985862 4.811417 33 H 4.123114 4.471006 3.659654 5.449165 5.722611 34 H 2.942031 4.210158 4.680634 4.229903 5.209972 35 H 4.551620 3.774515 4.071402 5.567804 4.933602 36 H 3.381420 2.958688 5.335337 4.156490 3.803195 37 H 4.574515 4.589585 4.290074 5.532189 5.540494 38 H 3.962719 2.851588 4.917870 5.012655 4.165622 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335477 4.693729 7.094898 3.997500 5.204972 43 H 7.567642 8.282153 2.213682 8.914739 9.544903 44 H 5.408496 4.672899 8.125112 5.877463 5.188534 45 H 9.249204 9.498278 2.735440 10.614042 10.840229 46 H 7.330496 6.551089 2.673395 8.581728 7.912428 47 H 11.257774 11.134424 4.655195 12.619611 12.511550 48 H 9.761869 8.771607 4.633866 10.983987 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756581 8.826067 0.000000 24 C 7.934327 2.536680 9.768362 0.000000 25 C 2.091511 7.702240 5.217838 8.162789 0.000000 26 C 9.018197 3.022596 11.072160 1.401365 9.328253 27 C 8.099966 3.766752 9.714102 1.400856 7.980325 28 C 10.094477 4.404393 12.174933 2.421961 10.202363 29 C 9.280744 4.948086 10.948935 2.422024 8.981720 30 C 10.212189 5.203034 12.118496 2.791753 10.044084 31 C 11.474516 6.616786 13.395522 4.229699 11.163015 32 H 4.769769 4.230505 4.838550 5.697218 5.924845 33 H 3.245750 3.817193 6.102059 4.692274 3.888669 34 H 2.642764 4.444637 5.188138 5.971794 4.134688 35 H 6.321312 4.869949 5.694303 4.863360 6.510836 36 H 5.984561 5.798470 4.302633 6.375293 6.461712 37 H 6.875156 4.677858 5.930695 5.330837 7.535783 38 H 3.770886 5.622244 5.057095 5.622970 3.251046 39 H 4.680596 7.217165 3.372270 7.354246 4.238197 40 H 4.581324 8.524381 2.163054 9.986767 5.829426 41 H 5.641956 9.388800 2.141532 9.781214 5.300239 42 H 1.081185 6.861776 4.882246 8.273507 3.152428 43 H 7.557392 1.079922 9.796674 2.941688 8.488268 44 H 3.135850 8.551617 5.751295 8.774878 1.080504 45 H 9.162844 2.726982 11.317248 2.161991 9.694814 46 H 7.454564 4.031060 8.803277 2.146684 7.218547 47 H 10.968960 5.068212 13.169586 3.406310 11.139159 48 H 9.609882 5.890332 11.100703 3.406705 9.085843 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805523 6.152501 8.075689 7.531517 8.391743 33 H 5.792511 4.971268 6.891898 6.215570 7.072695 34 H 7.002692 6.439330 8.235044 7.760594 8.567896 35 H 6.183725 4.662329 7.124149 5.845671 6.978159 36 H 7.651027 6.349321 8.708656 7.584844 8.678714 37 H 6.461461 5.534642 7.555083 6.775375 7.690720 38 H 6.961902 5.267007 7.824650 6.356936 7.560509 39 H 8.745051 6.945522 9.631518 8.025123 9.310911 40 H 11.157690 10.230725 12.393448 11.562694 12.577943 41 H 11.162468 9.422372 12.094531 10.502166 11.793660 42 H 9.287615 8.600514 10.443518 9.835986 10.691547 43 H 2.916136 4.304234 4.246812 5.302413 5.276917 44 H 9.947055 8.448420 10.720347 9.340858 10.442134 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398312 3.329252 0.000000 34 H 9.946581 2.562210 1.782545 0.000000 35 H 8.226742 3.061651 4.269415 4.699612 0.000000 36 H 9.963276 2.502437 4.747916 4.521916 1.777485 37 H 9.003322 2.488117 4.909123 4.831507 1.774753 38 H 8.740969 4.038715 2.567893 3.507068 3.450582 39 H 10.467901 4.300908 4.513771 4.670744 3.444590 40 H 13.942983 4.520699 6.127514 4.696286 6.453960 41 H 12.943879 5.785605 6.577216 6.217408 5.484790 42 H 12.000574 4.678430 3.636500 2.534681 6.707154 43 H 6.618987 5.166602 4.632103 5.206478 5.932546 44 H 11.472950 6.864985 4.778286 5.186482 7.124796 45 H 4.587357 6.825834 5.997074 7.006757 6.639152 46 H 4.600729 5.592526 4.467635 5.939418 3.821942 47 H 2.674336 8.951075 7.786638 9.075144 8.138872 48 H 2.673181 8.067935 6.701197 8.300460 6.074064 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095291 4.632517 2.390032 0.000000 40 H 4.975792 6.201096 5.988404 4.955787 0.000000 41 H 4.460377 6.230056 4.724910 2.501819 4.297649 42 H 6.205291 6.991500 4.582172 5.346282 4.212398 43 H 6.842732 5.655002 6.600566 8.272124 9.365274 44 H 7.148475 8.296884 3.768104 4.599085 6.604735 45 H 7.950782 6.661174 7.482016 9.248873 11.196672 46 H 5.533210 4.945312 4.345674 5.923615 9.468727 47 H 9.688946 8.460607 8.858935 10.691130 13.301306 48 H 7.840317 7.199108 6.449405 8.003738 11.902745 41 42 43 44 45 41 H 0.000000 42 H 6.127933 0.000000 43 H 10.431175 7.513007 0.000000 44 H 5.503103 4.168857 9.340956 0.000000 45 H 11.600623 9.310504 2.267129 10.392920 0.000000 46 H 8.400483 8.022451 4.774025 7.655030 4.295394 47 H 13.147670 11.271214 4.702807 11.667641 2.461276 48 H 10.446550 10.255631 6.322284 9.330475 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732156131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3518. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 -0.000003122 -0.000001933 2 9 0.000000503 -0.000002424 -0.000000111 3 9 -0.000000311 0.000001275 0.000000600 4 8 -0.000000321 0.000001400 0.000000693 5 7 0.000000009 -0.000001179 0.000003208 6 7 -0.000000009 -0.000000199 -0.000001553 7 7 -0.000000284 0.000000194 0.000003899 8 7 -0.000000028 -0.000001313 0.000005306 9 7 -0.000000544 0.000002734 -0.000001054 10 6 -0.000000029 -0.000000008 0.000000235 11 6 0.000000168 -0.000000433 -0.000001568 12 6 0.000000228 -0.000001442 0.000001447 13 6 -0.000000116 0.000000347 0.000000379 14 6 -0.000000035 0.000001027 -0.000002745 15 6 0.000000468 -0.000001076 -0.000001778 16 6 0.000000201 -0.000000852 0.000000047 17 6 -0.000000414 0.000001924 0.000000695 18 6 0.000000250 -0.000001123 -0.000001681 19 6 0.000000088 -0.000000611 0.000000213 20 6 -0.000000470 0.000002269 0.000000732 21 6 0.000000145 -0.000001920 0.000003846 22 6 0.000000655 -0.000002815 -0.000001842 23 6 -0.000000233 0.000000976 0.000000585 24 6 0.000000214 -0.000000300 -0.000001575 25 6 -0.000000398 0.000000194 0.000005300 26 6 0.000000409 -0.000001116 -0.000001940 27 6 -0.000000211 0.000001328 -0.000001127 28 6 0.000000161 -0.000000331 -0.000001867 29 6 -0.000000349 0.000002095 -0.000000924 30 6 -0.000000197 0.000001267 -0.000001303 31 6 -0.000000255 0.000002123 -0.000001243 32 1 0.000000404 -0.000001430 -0.000001919 33 1 0.000000191 -0.000001428 0.000001595 34 1 0.000000454 -0.000002591 0.000001030 35 1 -0.000000262 0.000002002 -0.000002392 36 1 -0.000000128 0.000001476 -0.000002698 37 1 0.000000116 0.000000659 -0.000004028 38 1 -0.000000429 0.000001543 0.000001875 39 1 -0.000000647 0.000002903 0.000000819 40 1 0.000000323 -0.000001599 0.000000052 41 1 -0.000000770 0.000003482 0.000000977 42 1 0.000000439 -0.000003138 0.000003418 43 1 0.000000882 -0.000003742 -0.000002061 44 1 -0.000000586 0.000001027 0.000006215 45 1 0.000000618 -0.000002368 -0.000002410 46 1 -0.000000362 0.000001932 -0.000000739 47 1 0.000000329 -0.000000972 -0.000002162 48 1 -0.000000652 0.000003355 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000033 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 16 17 18 82 DE= -4.64D-11 DEPred=-2.72D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00111 0.00266 0.00329 0.00459 0.00573 Eigenvalues --- 0.00865 0.00943 0.01351 0.01486 0.01498 Eigenvalues --- 0.01592 0.01845 0.01967 0.02088 0.02110 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02197 Eigenvalues --- 0.02203 0.02213 0.02219 0.02239 0.02245 Eigenvalues --- 0.02273 0.02282 0.02298 0.02309 0.02485 Eigenvalues --- 0.02504 0.02702 0.02798 0.02969 0.04085 Eigenvalues --- 0.04878 0.05141 0.05290 0.05635 0.05692 Eigenvalues --- 0.05728 0.05827 0.06718 0.07019 0.07164 Eigenvalues --- 0.07801 0.08477 0.08772 0.09252 0.12351 Eigenvalues --- 0.14280 0.14920 0.15184 0.15958 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16051 0.16103 0.16301 0.17255 Eigenvalues --- 0.17748 0.20058 0.20395 0.20756 0.22075 Eigenvalues --- 0.22469 0.22756 0.23074 0.23732 0.24104 Eigenvalues --- 0.24252 0.24465 0.24910 0.24999 0.25162 Eigenvalues --- 0.25479 0.25970 0.26464 0.26964 0.27987 Eigenvalues --- 0.28479 0.29294 0.29994 0.30928 0.31630 Eigenvalues --- 0.32571 0.33687 0.34091 0.34178 0.34558 Eigenvalues --- 0.34573 0.34627 0.34979 0.35037 0.35182 Eigenvalues --- 0.35465 0.35483 0.35539 0.35625 0.35667 Eigenvalues --- 0.35703 0.35832 0.35925 0.36319 0.36573 Eigenvalues --- 0.37106 0.40173 0.41077 0.42130 0.42766 Eigenvalues --- 0.42929 0.43412 0.44406 0.46040 0.46223 Eigenvalues --- 0.46530 0.46873 0.47304 0.47554 0.47687 Eigenvalues --- 0.48138 0.49535 0.50079 0.50733 0.52285 Eigenvalues --- 0.52929 0.53347 0.55292 0.56544 0.60588 Eigenvalues --- 0.63584 0.66082 1.30394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.92429127D-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: 0.71915 0.28085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 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-3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.166107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550699 2.613052 2 9 0 -3.555458 -0.924279 1.740456 3 9 0 -6.938800 -0.986715 -1.491130 4 8 0 -0.783505 0.306807 -1.221873 5 7 0 -2.203782 2.004651 0.784476 6 7 0 1.569204 -1.036958 0.238668 7 7 0 -1.994668 2.742601 -0.325321 8 7 0 -3.829722 3.466296 0.764798 9 7 0 8.696817 0.780410 -1.731142 10 6 0 -1.506664 -0.179500 -0.116717 11 6 0 -0.867567 -1.537870 0.290950 12 6 0 -1.387735 0.834063 1.046899 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783454 -2.491133 -0.903802 15 6 0 0.498720 -1.349542 0.899594 16 6 0 -3.934628 -0.764330 0.453200 17 6 0 -3.420329 -0.237597 -1.803042 18 6 0 2.669097 -0.932661 1.066651 19 6 0 -5.270064 -0.968426 0.152993 20 6 0 -4.752101 -0.433376 -2.158059 21 6 0 -3.306605 2.438588 1.412923 22 6 0 2.416190 -1.173737 2.389665 23 6 0 -5.651865 -0.795521 -1.168829 24 6 0 3.973883 -0.574162 0.479469 25 6 0 -2.993496 3.608020 -0.292600 26 6 0 5.158066 -0.666412 1.223123 27 6 0 4.034250 -0.131977 -0.848397 28 6 0 6.375320 -0.316877 0.660572 29 6 0 5.247060 0.218567 -1.422320 30 6 0 6.420956 0.127791 -0.666385 31 6 0 7.681616 0.489276 -1.256092 32 1 0 -1.519499 -1.969442 1.057608 33 1 0 -0.343403 1.144274 1.131727 34 1 0 -1.718783 0.407362 1.993562 35 1 0 -0.125090 -2.073246 -1.666094 36 1 0 -1.773498 -2.650976 -1.336799 37 1 0 -0.383534 -3.455387 -0.583208 38 1 0 -1.026490 1.241686 -1.341729 39 1 0 -2.695112 0.039251 -2.559143 40 1 0 -5.980299 -1.248889 0.920523 41 1 0 -5.093704 -0.310247 -3.178586 42 1 0 -3.674660 1.985532 2.322998 43 1 0 3.095482 -1.143388 3.228637 44 1 0 -3.115057 4.364799 -1.054176 45 1 0 5.135339 -1.024989 2.246381 46 1 0 3.117382 -0.064785 -1.421897 47 1 0 7.289534 -0.391463 1.238431 48 1 0 5.290723 0.562944 -2.449449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531296 4.239657 6.295503 0.000000 5 N 4.975465 3.364455 6.045415 2.987524 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876958 7 N 5.885798 4.488821 6.301694 2.864230 1.349055 8 N 7.044981 4.506027 5.880891 4.817538 2.186429 9 N 9.345260 12.848198 15.736990 9.505796 11.253895 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569776 2.876076 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138978 6.363687 2.815961 5.007962 15 C 1.744572 4.162241 7.820735 2.981311 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260924 9.942679 4.323666 5.696699 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593083 21 C 5.820155 3.387932 5.775731 4.225242 1.341441 22 C 1.715290 6.012012 10.129728 5.047106 5.832918 23 C 7.480433 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642227 11.096851 5.128685 6.701257 25 C 7.009102 4.999085 6.173613 4.079904 2.086752 26 C 4.698521 8.732676 12.401772 6.498264 7.843711 27 C 4.972871 8.058137 11.025040 4.852090 6.792974 28 C 6.073786 10.007768 13.503492 7.428415 8.888522 29 C 6.290300 9.423034 12.245514 6.034540 7.973399 30 C 6.755978 10.316422 13.431508 7.228062 8.945038 31 C 8.189678 11.715343 14.696610 8.467156 10.206927 32 H 2.789426 2.388257 6.068825 3.304396 4.041814 33 H 3.266478 3.868690 7.410786 2.536626 2.078904 34 H 3.217343 2.282697 6.429239 3.350206 2.061176 35 H 4.400416 4.969117 6.902014 2.509082 5.191868 36 H 4.818658 3.953019 5.428990 3.121181 5.134180 37 H 3.891861 4.676218 7.063297 3.836922 5.915731 38 H 5.159598 4.537284 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494680 2.348216 3.909475 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423676 42 H 5.677664 2.969943 5.834075 4.872679 2.128590 43 H 2.451438 6.818922 11.089976 6.079198 6.630707 44 H 7.964973 5.998189 6.591710 4.683114 3.127517 45 H 4.424201 8.706093 12.639434 6.988218 8.073325 46 H 4.904725 7.434110 10.098591 3.923647 6.120901 47 H 6.774718 10.869672 14.500011 8.468449 9.801555 48 H 7.116437 9.900608 12.364507 6.202321 8.288811 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050143 2.253778 0.000000 9 N 7.614844 10.960583 13.052122 0.000000 10 C 3.212864 2.969905 4.411972 10.374913 0.000000 11 C 2.488272 4.469069 5.834429 10.046926 1.555573 12 C 3.591302 2.427730 3.601601 10.460334 1.547726 13 C 4.647680 3.294076 4.151071 11.797864 1.531821 14 C 2.992468 5.403115 6.896008 10.062953 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514755 4.082659 4.243382 12.911661 2.561610 17 C 5.450046 3.619080 4.525508 12.160046 2.551310 18 C 1.380651 6.098840 7.853444 6.862628 4.405064 19 C 6.840148 4.972798 4.702727 14.201484 3.854650 20 C 6.787305 4.587939 4.959971 13.510326 3.842446 21 C 6.101787 2.198885 1.322839 12.518659 3.526183 22 C 2.315790 6.493422 7.948680 7.761831 4.760173 23 C 7.360923 5.157994 5.022170 14.445914 4.320777 24 C 2.460618 6.875479 8.792210 5.387743 5.526987 25 C 6.532710 1.321998 1.355526 12.113142 4.072703 26 C 3.739838 8.073454 9.903014 4.831535 6.815488 27 C 2.842033 6.699602 8.797274 4.832310 5.589216 28 C 4.878039 8.965996 10.884215 3.509087 7.921408 29 C 4.226328 7.747050 9.885302 3.508827 6.890271 30 C 5.071021 8.819087 10.875215 2.595990 7.952592 31 C 6.474973 9.978691 12.060578 1.158044 9.282775 32 H 3.328705 4.933723 5.913553 10.941294 2.140817 33 H 3.035357 2.721087 4.204860 9.489678 2.159667 34 H 3.997070 3.302526 3.914461 11.067850 2.200609 35 H 2.751844 5.337169 7.093663 9.272197 2.809909 36 H 4.032469 5.492055 6.787177 11.025308 2.769114 37 H 3.215193 6.409158 7.848759 10.085262 3.494348 38 H 3.798356 2.055042 4.152644 9.742029 1.936747 39 H 5.212521 3.576127 4.907195 11.446002 2.725015 40 H 7.583195 5.776623 5.184804 15.052147 4.715175 41 H 7.523303 5.202406 5.604481 13.909101 4.717944 42 H 6.401405 3.226317 2.155155 13.074472 3.916603 43 H 3.358685 7.324013 8.676298 7.724983 5.770634 44 H 7.265860 2.101910 2.150981 12.362302 4.910846 45 H 4.092477 8.464360 10.136027 5.635981 7.100372 46 H 2.469707 5.934387 8.093974 5.651556 4.806085 47 H 5.842804 9.922907 11.778985 3.488853 8.902497 48 H 4.861621 7.895552 10.096700 3.487798 7.224771 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424883 5.880402 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797910 2.527950 3.431167 6.002970 5.393879 22 C 3.914111 4.506011 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162051 6.512680 24 C 4.940031 5.572434 7.019642 5.312294 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180155 26 C 6.159273 6.717886 8.317085 6.569252 4.720260 27 C 5.225175 5.824372 7.024713 5.364602 4.127701 28 C 7.354376 7.857413 9.422430 7.643474 5.971428 29 C 6.588552 7.106081 8.298942 6.631623 5.513346 30 C 7.537472 8.025573 9.413560 7.669331 6.301404 31 C 8.921389 9.363534 10.722140 8.981333 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897610 4.203669 3.033281 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735005 3.917206 2.133553 3.577350 4.908378 40 H 5.159448 5.044433 3.426071 5.646108 6.479834 41 H 5.604014 5.735711 3.423558 5.339397 6.999063 42 H 4.941998 2.860827 3.752121 6.229915 5.528643 43 H 4.948877 5.363723 7.158859 5.825772 3.494298 44 H 6.457714 4.456933 4.797648 7.243120 7.037776 45 H 6.334164 6.888057 8.583627 6.863333 4.839154 46 H 4.580790 5.215263 6.173509 4.622997 3.727910 47 H 8.291578 8.765478 10.410266 8.612253 6.866432 48 H 7.060293 7.543193 8.550207 6.972232 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402082 4.185370 6.869806 4.129205 4.805158 22 C 6.652098 7.247076 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258109 9.116971 25 C 4.534246 4.153599 7.384464 5.130806 4.785970 26 C 9.125758 9.106614 2.508055 10.487244 10.473686 27 C 8.099201 7.516199 2.484381 9.395354 8.888533 28 C 10.321737 10.101010 3.778912 11.674635 11.479448 29 C 9.422689 8.687730 3.763801 10.700488 10.047365 30 C 10.454065 9.913444 4.266664 11.770854 11.286150 31 C 11.808062 11.139150 5.704593 13.109402 12.500485 32 H 2.765945 3.846526 4.315012 3.985862 4.811417 33 H 4.123113 4.471007 3.659652 5.449165 5.722611 34 H 2.942031 4.210158 4.680632 4.229903 5.209973 35 H 4.551621 3.774514 4.071402 5.567805 4.933602 36 H 3.381422 2.958688 5.335338 4.156492 3.803195 37 H 4.574516 4.589585 4.290074 5.532191 5.540494 38 H 3.962719 2.851587 4.917870 5.012655 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335485 4.693739 7.094893 3.997511 5.204984 43 H 7.567641 8.282152 2.213683 8.914738 9.544903 44 H 5.408497 4.672904 8.125111 5.877465 5.188540 45 H 9.249202 9.498277 2.735440 10.614041 10.840229 46 H 7.330498 6.551091 2.673395 8.581730 7.912430 47 H 11.257772 11.134423 4.655195 12.619610 12.511549 48 H 9.761871 8.771609 4.633866 10.983989 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756590 8.826066 0.000000 24 C 7.934324 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217842 8.162788 0.000000 26 C 9.018187 3.022595 11.072160 1.401365 9.328245 27 C 8.099970 3.766753 9.714103 1.400856 7.980332 28 C 10.094468 4.404393 12.174932 2.421961 10.202356 29 C 9.280747 4.948087 10.948936 2.422024 8.981727 30 C 10.212186 5.203034 12.118497 2.791753 10.044084 31 C 11.474513 6.616786 13.395523 4.229699 11.163014 32 H 4.769771 4.230505 4.838550 5.697218 5.924847 33 H 3.245749 3.817190 6.102059 4.692272 3.888669 34 H 2.642764 4.444634 5.188138 5.971793 4.134688 35 H 6.321315 4.869950 5.694304 4.863360 6.510839 36 H 5.984567 5.798470 4.302634 6.375293 6.461716 37 H 6.875159 4.677858 5.930696 5.330836 7.535786 38 H 3.770889 5.622244 5.057094 5.622970 3.251049 39 H 4.680604 7.217164 3.372270 7.354246 4.238203 40 H 4.581330 8.524381 2.163054 9.986767 5.829427 41 H 5.641965 9.388799 2.141532 9.781214 5.300246 42 H 1.081185 6.861770 4.882258 8.273502 3.152428 43 H 7.557386 1.079922 9.796673 2.941688 8.488265 44 H 3.135850 8.551615 5.751298 8.774877 1.080504 45 H 9.162829 2.726981 11.317247 2.161991 9.694800 46 H 7.454575 4.031061 8.803278 2.146684 7.218562 47 H 10.968946 5.068212 13.169585 3.406310 11.139148 48 H 9.609890 5.890333 11.100704 3.406705 9.085855 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531516 8.391743 33 H 5.792504 4.971273 6.891893 6.215574 7.072694 34 H 7.002686 6.439332 8.235039 7.760596 8.567895 35 H 6.183729 4.662324 7.124152 5.845667 6.978159 36 H 7.651031 6.349317 8.708658 7.584841 8.678713 37 H 6.461466 5.534636 7.555087 6.775369 7.690719 38 H 6.961900 5.267012 7.824648 6.356941 7.560510 39 H 8.745051 6.945523 9.631518 8.025124 9.310912 40 H 11.157689 10.230727 12.393447 11.562695 12.577943 41 H 11.162468 9.422373 12.094531 10.502167 11.793660 42 H 9.287604 8.600516 10.443507 9.835988 10.691542 43 H 2.916135 4.304235 4.246811 5.302415 5.276918 44 H 9.947047 8.448428 10.720341 9.340866 10.442134 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398311 3.329252 0.000000 34 H 9.946580 2.562209 1.782545 0.000000 35 H 8.226742 3.061651 4.269414 4.699612 0.000000 36 H 9.963276 2.502437 4.747916 4.521916 1.777485 37 H 9.003321 2.488117 4.909123 4.831507 1.774753 38 H 8.740970 4.038715 2.567894 3.507069 3.450581 39 H 10.467901 4.300907 4.513771 4.670744 3.444589 40 H 13.942983 4.520700 6.127514 4.696286 6.453962 41 H 12.943879 5.785604 6.577217 6.217409 5.484790 42 H 12.000569 4.678434 3.636498 2.534680 6.707158 43 H 6.618988 5.166602 4.632101 5.206475 5.932547 44 H 11.472950 6.864986 4.778286 5.186482 7.124799 45 H 4.587357 6.825836 5.997063 7.006749 6.639158 46 H 4.600729 5.592524 4.467645 5.939425 3.821933 47 H 2.674336 8.951077 7.786630 9.075137 8.138877 48 H 2.673181 8.067933 6.701204 8.300465 6.074057 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095289 4.632516 2.390031 0.000000 40 H 4.975794 6.201098 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297649 42 H 6.205298 6.991504 4.582175 5.346290 4.212408 43 H 6.842732 5.655003 6.600566 8.272123 9.365272 44 H 7.148478 8.296886 3.768107 4.599092 6.604736 45 H 7.950788 6.661183 7.482011 9.248872 11.196671 46 H 5.533202 4.945300 4.345684 5.923617 9.468729 47 H 9.688950 8.460613 8.858931 10.691129 13.301305 48 H 7.840311 7.199099 6.449412 8.003740 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127945 0.000000 43 H 10.431174 7.512998 0.000000 44 H 5.503109 4.168857 9.340953 0.000000 45 H 11.600622 9.310488 2.267126 10.392908 0.000000 46 H 8.400484 8.022460 4.774027 7.655046 4.295394 47 H 13.147669 11.271200 4.702806 11.667630 2.461276 48 H 10.446551 10.255637 6.322286 9.330489 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730656436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2884 1273. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000817 -0.000003191 -0.000001967 2 9 0.000000522 -0.000002433 -0.000000095 3 9 -0.000000314 0.000001277 0.000000606 4 8 -0.000000306 0.000001405 0.000000687 5 7 -0.000000014 -0.000001234 0.000003334 6 7 -0.000000019 -0.000000218 -0.000001569 7 7 -0.000000087 0.000000352 0.000003851 8 7 0.000000043 -0.000001454 0.000005263 9 7 -0.000000555 0.000002731 -0.000001060 10 6 -0.000000066 -0.000000008 0.000000221 11 6 0.000000162 -0.000000420 -0.000001566 12 6 0.000000248 -0.000001479 0.000001442 13 6 -0.000000084 0.000000364 0.000000352 14 6 -0.000000036 0.000001045 -0.000002741 15 6 0.000000509 -0.000001021 -0.000001732 16 6 0.000000139 -0.000000857 0.000000044 17 6 -0.000000392 0.000001915 0.000000702 18 6 0.000000153 -0.000001190 -0.000001715 19 6 0.000000109 -0.000000610 0.000000234 20 6 -0.000000506 0.000002262 0.000000737 21 6 0.000000017 -0.000001839 0.000003814 22 6 0.000000638 -0.000002762 -0.000001773 23 6 -0.000000212 0.000000978 0.000000562 24 6 0.000000255 -0.000000300 -0.000001565 25 6 -0.000000561 0.000000173 0.000005321 26 6 0.000000505 -0.000001166 -0.000001924 27 6 -0.000000204 0.000001412 -0.000001200 28 6 0.000000168 -0.000000359 -0.000001972 29 6 -0.000000270 0.000002152 -0.000000863 30 6 -0.000000201 0.000001269 -0.000001311 31 6 -0.000000335 0.000002100 -0.000001190 32 1 0.000000396 -0.000001438 -0.000001911 33 1 0.000000205 -0.000001417 0.000001587 34 1 0.000000453 -0.000002573 0.000001038 35 1 -0.000000265 0.000001997 -0.000002388 36 1 -0.000000132 0.000001480 -0.000002698 37 1 0.000000111 0.000000660 -0.000004025 38 1 -0.000000433 0.000001549 0.000001878 39 1 -0.000000651 0.000002910 0.000000818 40 1 0.000000321 -0.000001599 0.000000050 41 1 -0.000000767 0.000003486 0.000000975 42 1 0.000000447 -0.000003149 0.000003397 43 1 0.000000887 -0.000003734 -0.000002062 44 1 -0.000000566 0.000001007 0.000006214 45 1 0.000000611 -0.000002423 -0.000002418 46 1 -0.000000380 0.000001976 -0.000000720 47 1 0.000000319 -0.000001028 -0.000002174 48 1 -0.000000675 0.000003401 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000072 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 16 17 18 83 DE= 4.59D-11 DEPred=-4.17D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00147 0.00250 0.00306 0.00474 0.00601 Eigenvalues --- 0.00885 0.00935 0.01295 0.01470 0.01503 Eigenvalues --- 0.01603 0.01845 0.01974 0.02089 0.02111 Eigenvalues --- 0.02148 0.02155 0.02188 0.02190 0.02196 Eigenvalues --- 0.02203 0.02213 0.02219 0.02239 0.02244 Eigenvalues --- 0.02273 0.02282 0.02298 0.02310 0.02480 Eigenvalues --- 0.02503 0.02696 0.02796 0.03029 0.04084 Eigenvalues --- 0.04879 0.05164 0.05309 0.05633 0.05697 Eigenvalues --- 0.05727 0.05868 0.06689 0.06901 0.07165 Eigenvalues --- 0.07798 0.08435 0.08790 0.09249 0.12329 Eigenvalues --- 0.14157 0.14988 0.15363 0.15955 0.15990 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16011 Eigenvalues --- 0.16047 0.16056 0.16105 0.16289 0.17280 Eigenvalues --- 0.17663 0.19956 0.20572 0.20957 0.22078 Eigenvalues --- 0.22464 0.22766 0.23087 0.23722 0.24070 Eigenvalues --- 0.24234 0.24425 0.24909 0.25001 0.25178 Eigenvalues --- 0.25444 0.25964 0.26441 0.26898 0.27948 Eigenvalues --- 0.28404 0.29272 0.29986 0.31021 0.31608 Eigenvalues --- 0.32587 0.33763 0.34074 0.34187 0.34556 Eigenvalues --- 0.34573 0.34623 0.34980 0.35025 0.35278 Eigenvalues --- 0.35462 0.35484 0.35536 0.35620 0.35667 Eigenvalues --- 0.35700 0.35830 0.35924 0.36334 0.36583 Eigenvalues --- 0.37009 0.40115 0.40878 0.42112 0.42702 Eigenvalues --- 0.42921 0.43417 0.44407 0.46020 0.46146 Eigenvalues --- 0.46589 0.46912 0.47269 0.47538 0.47685 Eigenvalues --- 0.48104 0.49549 0.49832 0.50634 0.52463 Eigenvalues --- 0.52926 0.53301 0.55299 0.56553 0.60563 Eigenvalues --- 0.63768 0.65998 1.30471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.01370739D-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: 0.28779 0.71221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.282229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550697 2.613055 2 9 0 -3.555459 -0.924282 1.740455 3 9 0 -6.938797 -0.986714 -1.491135 4 8 0 -0.783503 0.306810 -1.221868 5 7 0 -2.203785 2.004652 0.784478 6 7 0 1.569205 -1.036957 0.238671 7 7 0 -1.994666 2.742605 -0.325316 8 7 0 -3.829733 3.466287 0.764788 9 7 0 8.696817 0.780405 -1.731148 10 6 0 -1.506663 -0.179498 -0.116713 11 6 0 -0.867566 -1.537868 0.290955 12 6 0 -1.387737 0.834065 1.046904 13 6 0 -2.976275 -0.397514 -0.489787 14 6 0 -0.783454 -2.491132 -0.903797 15 6 0 0.498721 -1.349540 0.899598 16 6 0 -3.934628 -0.764331 0.453199 17 6 0 -3.420326 -0.237593 -1.803041 18 6 0 2.669099 -0.932660 1.066652 19 6 0 -5.270063 -0.968427 0.152990 20 6 0 -4.752097 -0.433372 -2.158061 21 6 0 -3.306616 2.438581 1.412916 22 6 0 2.416193 -1.173735 2.389667 23 6 0 -5.651863 -0.795519 -1.168832 24 6 0 3.973884 -0.574162 0.479468 25 6 0 -2.993499 3.608018 -0.292602 26 6 0 5.158069 -0.666417 1.223120 27 6 0 4.034250 -0.131973 -0.848396 28 6 0 6.375322 -0.316883 0.660568 29 6 0 5.247059 0.218569 -1.422321 30 6 0 6.420956 0.127788 -0.666389 31 6 0 7.681616 0.489273 -1.256097 32 1 0 -1.519498 -1.969439 1.057614 33 1 0 -0.343406 1.144276 1.131733 34 1 0 -1.718786 0.407363 1.993565 35 1 0 -0.125092 -2.073246 -1.666090 36 1 0 -1.773499 -2.650975 -1.336792 37 1 0 -0.383534 -3.455385 -0.583202 38 1 0 -1.026487 1.241689 -1.341723 39 1 0 -2.695109 0.039256 -2.559141 40 1 0 -5.980299 -1.248892 0.920518 41 1 0 -5.093699 -0.310242 -3.178588 42 1 0 -3.674676 1.985521 2.322987 43 1 0 3.095486 -1.143386 3.228637 44 1 0 -3.115058 4.364797 -1.054178 45 1 0 5.135342 -1.024997 2.246377 46 1 0 3.117380 -0.064778 -1.421895 47 1 0 7.289537 -0.391473 1.238424 48 1 0 5.290720 0.562949 -2.449449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975467 3.364457 6.045414 2.987523 0.000000 6 N 2.561247 5.341370 8.682214 3.078005 4.876960 7 N 5.885798 4.488824 6.301697 2.864231 1.349055 8 N 7.044985 4.506024 5.880875 4.817533 2.186429 9 N 9.345260 12.848201 15.736987 9.505794 11.253901 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569778 2.876076 6.369548 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138973 6.363685 2.815963 5.007962 15 C 1.744572 4.162242 7.820736 2.981310 4.308990 16 C 5.225167 1.351436 3.585376 3.725961 3.282199 17 C 6.219567 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260927 9.942679 4.323664 5.696702 19 C 6.536534 2.337062 2.342682 4.862683 4.317411 20 C 7.373676 4.107476 2.352155 4.144160 4.593081 21 C 5.820161 3.387928 5.775717 4.225238 1.341441 22 C 1.715290 6.012016 10.129731 5.047103 5.832921 23 C 7.480437 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642230 11.096850 5.128683 6.701261 25 C 7.009104 4.999086 6.173607 4.079901 2.086752 26 C 4.698521 8.732680 12.401771 6.498262 7.843718 27 C 4.972871 8.058138 11.025037 4.852087 6.792976 28 C 6.073786 10.007772 13.503491 7.428413 8.888529 29 C 6.290300 9.423035 12.245511 6.034537 7.973401 30 C 6.755978 10.316425 13.431505 7.228059 8.945043 31 C 8.189678 11.715345 14.696607 8.467154 10.206932 32 H 2.789426 2.388256 6.068828 3.304396 4.041812 33 H 3.266479 3.868690 7.410786 2.536626 2.078904 34 H 3.217347 2.282698 6.429238 3.350206 2.061176 35 H 4.400416 4.969113 6.902010 2.509084 5.191868 36 H 4.818657 3.953012 5.428987 3.121184 5.134179 37 H 3.891860 4.676214 7.063296 3.836923 5.915730 38 H 5.159596 4.537285 6.320088 0.973348 2.547327 39 H 6.418898 4.489447 4.494679 2.348216 3.909472 40 H 6.953988 2.580216 2.608357 5.832385 4.986593 41 H 8.325988 5.190396 2.590270 4.773604 5.423673 42 H 5.677672 2.969935 5.834055 4.872674 2.128590 43 H 2.451438 6.818927 11.089979 6.079196 6.630711 44 H 7.964974 5.998190 6.591706 4.683111 3.127517 45 H 4.424201 8.706098 12.639435 6.988216 8.073333 46 H 4.904725 7.434110 10.098587 3.923643 6.120900 47 H 6.774718 10.869677 14.500010 8.468448 9.801563 48 H 7.116437 9.900609 12.364502 6.202318 8.288812 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960584 13.052131 0.000000 10 C 3.212864 2.969907 4.411967 10.374913 0.000000 11 C 2.488272 4.469070 5.834425 10.046926 1.555572 12 C 3.591304 2.427730 3.601601 10.460339 1.547726 13 C 4.647680 3.294079 4.151061 11.797862 1.531821 14 C 2.992467 5.403117 6.896001 10.062952 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514755 4.082663 4.243373 12.911661 2.561610 17 C 5.450044 3.619082 4.525493 12.160042 2.551310 18 C 1.380651 6.098840 7.853450 6.862628 4.405064 19 C 6.840148 4.972802 4.702716 14.201483 3.854650 20 C 6.787303 4.587941 4.959954 13.510322 3.842446 21 C 6.101790 2.198885 1.322838 12.518669 3.526179 22 C 2.315790 6.493422 7.948688 7.761831 4.760173 23 C 7.360922 5.157997 5.022155 14.445911 4.320777 24 C 2.460619 6.875479 8.792217 5.387743 5.526987 25 C 6.532710 1.321998 1.355526 12.113146 4.072701 26 C 3.739838 8.073456 9.903025 4.831535 6.815489 27 C 2.842034 6.699599 8.797276 4.832310 5.589216 28 C 4.878039 8.965998 10.884227 3.509086 7.921409 29 C 4.226328 7.747048 9.885306 3.508827 6.890271 30 C 5.071021 8.819087 10.875223 2.595990 7.952592 31 C 6.474973 9.978691 12.060587 1.158044 9.282775 32 H 3.328705 4.933724 5.913548 10.941294 2.140817 33 H 3.035361 2.721085 4.204862 9.489685 2.159667 34 H 3.997074 3.302526 3.914461 11.067856 2.200609 35 H 2.751844 5.337171 7.093656 9.272196 2.809909 36 H 4.032469 5.492058 6.787167 11.025307 2.769114 37 H 3.215192 6.409160 7.848752 10.085261 3.494348 38 H 3.798353 2.055043 4.152639 9.742026 1.936748 39 H 5.212519 3.576128 4.907181 11.445997 2.725015 40 H 7.583195 5.776627 5.184795 15.052147 4.715175 41 H 7.523301 5.202407 5.604462 13.909095 4.717944 42 H 6.401409 3.226317 2.155155 13.074485 3.916596 43 H 3.358685 7.324012 8.676307 7.724983 5.770635 44 H 7.265860 2.101910 2.150981 12.362303 4.910844 45 H 4.092477 8.464363 10.136041 5.635981 7.100373 46 H 2.469708 5.934383 8.093972 5.651556 4.806083 47 H 5.842804 9.922910 11.778999 3.488853 8.902498 48 H 4.861622 7.895549 10.096701 3.487798 7.224770 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494032 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424887 5.880402 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854389 5.829368 20 C 4.723046 4.816337 2.436794 4.643025 6.144894 21 C 4.797906 2.527950 3.431157 6.002964 5.393880 22 C 3.914111 4.506014 6.162182 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162049 6.512681 24 C 4.940031 5.572438 7.019642 5.312293 3.585314 25 C 5.598238 3.473840 4.010419 6.515941 6.180155 26 C 6.159273 6.717892 8.317086 6.569251 4.720259 27 C 5.225176 5.824374 7.024712 5.364603 4.127701 28 C 7.354376 7.857418 9.422430 7.643472 5.971428 29 C 6.588553 7.106084 8.298940 6.631624 5.513346 30 C 7.537472 8.025578 9.413559 7.669331 6.301404 31 C 8.921389 9.363539 10.722139 8.981333 7.721543 32 H 1.095004 2.806618 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203668 3.033284 35 H 2.160537 4.172177 3.510130 1.090486 2.737817 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750233 39 H 3.735007 3.917205 2.133553 3.577352 4.908378 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604015 5.735710 3.423558 5.339397 6.999064 42 H 4.941993 2.860827 3.752108 6.229906 5.528645 43 H 4.948877 5.363727 7.158861 5.825771 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037775 45 H 6.334164 6.888063 8.583628 6.863330 4.839153 46 H 4.580791 5.215263 6.173506 4.623000 3.727911 47 H 8.291577 8.765484 10.410267 8.612251 6.866432 48 H 7.060293 7.543195 8.550204 6.972234 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767521 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402073 4.185358 6.869813 4.129194 4.805144 22 C 6.652101 7.247076 1.368373 8.007709 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745803 1.475049 9.258109 9.116969 25 C 4.534245 4.153593 7.384466 5.130803 4.785962 26 C 9.125760 9.106612 2.508055 10.487245 10.473685 27 C 8.099200 7.516195 2.484381 9.395353 8.888529 28 C 10.321738 10.101008 3.778912 11.674636 11.479446 29 C 9.422688 8.687726 3.763801 10.700487 10.047361 30 C 10.454065 9.913441 4.266664 11.770854 11.286147 31 C 11.808063 11.139146 5.704593 13.109401 12.500481 32 H 2.765946 3.846528 4.315012 3.985863 4.811420 33 H 4.123114 4.471006 3.659656 5.449165 5.722611 34 H 2.942031 4.210157 4.680637 4.229903 5.209972 35 H 4.551617 3.774512 4.071402 5.567801 4.933599 36 H 3.381417 2.958689 5.335337 4.156487 3.803195 37 H 4.574513 4.589585 4.290073 5.532188 5.540495 38 H 3.962720 2.851588 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335471 4.693723 7.094902 3.997493 5.204966 43 H 7.567644 8.282152 2.213683 8.914742 9.544904 44 H 5.408496 4.672898 8.125112 5.877464 5.188534 45 H 9.249205 9.498276 2.735440 10.614044 10.840228 46 H 7.330496 6.551086 2.673395 8.581727 7.912425 47 H 11.257774 11.134422 4.655195 12.619611 12.511547 48 H 9.761870 8.771604 4.633866 10.983986 10.096323 21 22 23 24 25 21 C 0.000000 22 C 6.837647 0.000000 23 C 4.756576 8.826069 0.000000 24 C 7.934332 2.536680 9.768362 0.000000 25 C 2.091511 7.702240 5.217837 8.162790 0.000000 26 C 9.018199 3.022596 11.072160 1.401365 9.328251 27 C 8.099975 3.766753 9.714100 1.400857 7.980331 28 C 10.094480 4.404393 12.174932 2.421961 10.202362 29 C 9.280753 4.948087 10.948932 2.422024 8.981727 30 C 10.212195 5.203034 12.118494 2.791753 10.044087 31 C 11.474522 6.616787 13.395520 4.229699 11.163018 32 H 4.769766 4.230505 4.838552 5.697218 5.924845 33 H 3.245751 3.817193 6.102059 4.692278 3.888669 34 H 2.642764 4.444640 5.188138 5.971798 4.134688 35 H 6.321310 4.869949 5.694300 4.863360 6.510836 36 H 5.984558 5.798470 4.302631 6.375293 6.461713 37 H 6.875153 4.677857 5.930694 5.330835 7.535783 38 H 3.770885 5.622241 5.057095 5.622968 3.251046 39 H 4.680592 7.217164 3.372270 7.354243 4.238195 40 H 4.581320 8.524385 2.163054 9.986769 5.829426 41 H 5.641951 9.388800 2.141532 9.781211 5.300237 42 H 1.081185 6.861781 4.882239 8.273513 3.152428 43 H 7.557396 1.079922 9.796676 2.941689 8.488269 44 H 3.135850 8.551616 5.751295 8.774878 1.080504 45 H 9.162843 2.726981 11.317248 2.161991 9.694808 46 H 7.454575 4.031061 8.803275 2.146684 7.218558 47 H 10.968961 5.068212 13.169585 3.406310 11.139156 48 H 9.609893 5.890333 11.100700 3.406705 9.085853 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075689 7.531517 8.391743 33 H 5.792511 4.971277 6.891900 6.215579 7.072700 34 H 7.002694 6.439336 8.235047 7.760601 8.567901 35 H 6.183727 4.662326 7.124150 5.845668 6.978158 36 H 7.651029 6.349318 8.708657 7.584842 8.678713 37 H 6.461463 5.534637 7.555084 6.775370 7.690718 38 H 6.961898 5.267008 7.824646 6.356937 7.560507 39 H 8.745048 6.945519 9.631514 8.025119 9.310907 40 H 11.157692 10.230726 12.393449 11.562695 12.577943 41 H 11.162465 9.422368 12.094527 10.502161 11.793655 42 H 9.287619 8.600523 10.443523 9.835996 10.691555 43 H 2.916136 4.304235 4.246812 5.302415 5.276918 44 H 9.947051 8.448425 10.720345 9.340863 10.442135 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398317 3.329250 0.000000 34 H 9.946586 2.562208 1.782545 0.000000 35 H 8.226741 3.061651 4.269417 4.699613 0.000000 36 H 9.963275 2.502436 4.747917 4.521914 1.777485 37 H 9.003319 2.488117 4.909124 4.831506 1.774753 38 H 8.740968 4.038715 2.567893 3.507068 3.450583 39 H 10.467896 4.300910 4.513771 4.670743 3.444589 40 H 13.942984 4.520701 6.127514 4.696286 6.453957 41 H 12.943873 5.785607 6.577216 6.217408 5.484787 42 H 12.000582 4.678426 3.636502 2.534681 6.707151 43 H 6.618988 5.166602 4.632104 5.206481 5.932547 44 H 11.472952 6.864985 4.778286 5.186482 7.124797 45 H 4.587357 6.825835 5.997071 7.006757 6.639155 46 H 4.600729 5.592525 4.467646 5.939427 3.821936 47 H 2.674336 8.951076 7.786637 9.075146 8.138874 48 H 2.673181 8.067933 6.701207 8.300468 6.074059 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801172 0.000000 39 H 3.095294 4.632519 2.390031 0.000000 40 H 4.975787 6.201094 5.988404 4.955787 0.000000 41 H 4.460378 6.230057 4.724910 2.501819 4.297649 42 H 6.205285 6.991496 4.582171 5.346277 4.212392 43 H 6.842732 5.655001 6.600564 8.272122 9.365278 44 H 7.148476 8.296884 3.768105 4.599084 6.604736 45 H 7.950785 6.661179 7.482010 9.248870 11.196675 46 H 5.533205 4.945303 4.345678 5.923612 9.468727 47 H 9.688947 8.460609 8.858930 10.691126 13.301308 48 H 7.840313 7.199101 6.449407 8.003734 11.902745 41 42 43 44 45 41 H 0.000000 42 H 6.127926 0.000000 43 H 10.431175 7.513013 0.000000 44 H 5.503102 4.168857 9.340955 0.000000 45 H 11.600621 9.310506 2.267127 10.392913 0.000000 46 H 8.400479 8.022462 4.774026 7.655040 4.295394 47 H 13.147666 11.271218 4.702807 11.667635 2.461276 48 H 10.446544 10.255642 6.322286 9.330484 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732359244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3477. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3030 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3477. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003188 -0.000001975 2 9 0.000000484 -0.000002411 -0.000000157 3 9 -0.000000297 0.000001278 0.000000615 4 8 -0.000000347 0.000001428 0.000000666 5 7 0.000000019 -0.000001117 0.000003004 6 7 0.000000229 -0.000000203 -0.000001509 7 7 -0.000000371 0.000000116 0.000003929 8 7 -0.000000075 -0.000001102 0.000005338 9 7 -0.000000466 0.000002765 -0.000001086 10 6 0.000000016 -0.000000002 0.000000286 11 6 0.000000157 -0.000000441 -0.000001557 12 6 0.000000168 -0.000001372 0.000001477 13 6 -0.000000105 0.000000351 0.000000367 14 6 -0.000000040 0.000001011 -0.000002748 15 6 0.000000256 -0.000001086 -0.000001657 16 6 0.000000190 -0.000000878 0.000000163 17 6 -0.000000443 0.000001927 0.000000646 18 6 0.000000411 -0.000001110 -0.000001700 19 6 0.000000095 -0.000000602 0.000000219 20 6 -0.000000493 0.000002259 0.000000751 21 6 0.000000256 -0.000002070 0.000003958 22 6 0.000000698 -0.000002730 -0.000002005 23 6 -0.000000226 0.000000983 0.000000517 24 6 0.000000143 -0.000000315 -0.000001582 25 6 -0.000000301 0.000000071 0.000005251 26 6 0.000000260 -0.000001120 -0.000002007 27 6 -0.000000224 0.000001270 -0.000000965 28 6 0.000000181 -0.000000366 -0.000001736 29 6 -0.000000476 0.000002100 -0.000000971 30 6 -0.000000214 0.000001270 -0.000001301 31 6 -0.000000234 0.000002119 -0.000001258 32 1 0.000000414 -0.000001425 -0.000001946 33 1 0.000000178 -0.000001431 0.000001593 34 1 0.000000462 -0.000002599 0.000001023 35 1 -0.000000249 0.000002015 -0.000002406 36 1 -0.000000131 0.000001478 -0.000002698 37 1 0.000000118 0.000000665 -0.000004025 38 1 -0.000000421 0.000001533 0.000001880 39 1 -0.000000634 0.000002892 0.000000817 40 1 0.000000321 -0.000001596 0.000000059 41 1 -0.000000763 0.000003476 0.000000989 42 1 0.000000415 -0.000003130 0.000003475 43 1 0.000000883 -0.000003731 -0.000002065 44 1 -0.000000595 0.000001039 0.000006206 45 1 0.000000633 -0.000002366 -0.000002427 46 1 -0.000000329 0.000001942 -0.000000743 47 1 0.000000354 -0.000000969 -0.000002174 48 1 -0.000000632 0.000003371 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001706 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 0.000000049 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 16 17 18 84 DE= -1.55D-11 DEPred=-9.28D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00118 0.00254 0.00378 0.00467 0.00569 Eigenvalues --- 0.00862 0.00939 0.01339 0.01475 0.01499 Eigenvalues --- 0.01596 0.01845 0.01966 0.02089 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02190 0.02196 Eigenvalues --- 0.02203 0.02213 0.02219 0.02238 0.02243 Eigenvalues --- 0.02272 0.02282 0.02299 0.02309 0.02472 Eigenvalues --- 0.02503 0.02696 0.02796 0.02998 0.04089 Eigenvalues --- 0.04877 0.05120 0.05286 0.05635 0.05681 Eigenvalues --- 0.05729 0.05827 0.06708 0.06989 0.07060 Eigenvalues --- 0.07783 0.08487 0.08724 0.09241 0.12278 Eigenvalues --- 0.14124 0.14714 0.15178 0.15959 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16011 Eigenvalues --- 0.16036 0.16051 0.16103 0.16304 0.17251 Eigenvalues --- 0.17781 0.19853 0.20346 0.20584 0.22077 Eigenvalues --- 0.22463 0.22763 0.23063 0.23736 0.24077 Eigenvalues --- 0.24241 0.24480 0.24917 0.25001 0.25162 Eigenvalues --- 0.25509 0.25969 0.26469 0.27048 0.27974 Eigenvalues --- 0.28332 0.29273 0.29961 0.30926 0.31573 Eigenvalues --- 0.32535 0.33647 0.34091 0.34198 0.34558 Eigenvalues --- 0.34573 0.34629 0.34978 0.35010 0.35267 Eigenvalues --- 0.35463 0.35483 0.35538 0.35629 0.35659 Eigenvalues --- 0.35701 0.35838 0.35926 0.36326 0.36578 Eigenvalues --- 0.37122 0.40168 0.41183 0.42159 0.42679 Eigenvalues --- 0.42844 0.43361 0.44382 0.46046 0.46208 Eigenvalues --- 0.46547 0.46820 0.47299 0.47551 0.47690 Eigenvalues --- 0.48131 0.49594 0.50095 0.50692 0.52333 Eigenvalues --- 0.52925 0.53354 0.55296 0.56538 0.60522 Eigenvalues --- 0.63612 0.66081 1.30397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.27033932D-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: 0.78405 0.21595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 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2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 -0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10048 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 0.00000 -0.00000 -0.00000 -0.00000 -2.90007 D6 -0.82120 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0.00000 0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 -0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 -0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 -0.00000 -0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 0.00000 0.00000 0.00000 0.00001 -0.92873 D31 1.22457 0.00000 0.00000 0.00000 0.00001 1.22458 D32 -3.00910 -0.00000 0.00000 0.00000 0.00001 -3.00909 D33 -2.99482 0.00000 0.00000 0.00001 0.00001 -2.99481 D34 -0.84151 0.00000 0.00000 0.00001 0.00001 -0.84150 D35 1.20801 0.00000 0.00000 0.00000 0.00001 1.20801 D36 1.16520 -0.00000 0.00000 0.00000 0.00001 1.16521 D37 -2.96467 0.00000 0.00000 0.00000 0.00001 -2.96466 D38 -0.91515 -0.00000 0.00000 0.00000 0.00001 -0.91515 D39 1.29056 -0.00000 -0.00000 0.00000 0.00000 1.29056 D40 -0.78987 0.00000 -0.00000 0.00000 0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 -0.00000 -0.00000 0.00000 0.00000 -2.94488 D43 1.25788 -0.00000 -0.00000 0.00000 0.00000 1.25788 D44 -0.85338 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 -0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 0.00000 -0.00000 0.00000 0.00000 -2.91251 D47 1.25940 0.00000 -0.00000 0.00000 0.00000 1.25941 D48 -3.04263 0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00000 0.00000 0.10022 D50 1.18224 -0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95810 -0.00000 0.00000 0.00000 0.00000 -1.95809 D52 -0.93657 0.00000 0.00000 0.00000 0.00000 -0.93657 D53 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10613 -0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08735 -0.00000 0.00000 0.00000 0.00000 -3.08735 D57 -1.06298 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 0.00000 0.00000 0.00000 3.11906 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D61 1.05321 0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03913 0.00000 0.00000 0.00000 0.00000 -1.03913 D63 1.86192 -0.00000 -0.00000 0.00000 0.00000 1.86192 D64 -1.28298 -0.00000 -0.00000 0.00000 0.00000 -1.28298 D65 -2.25666 -0.00000 -0.00000 0.00000 0.00000 -2.25666 D66 0.88163 0.00000 -0.00000 0.00000 0.00000 0.88163 D67 -0.17297 -0.00000 -0.00000 0.00000 0.00000 -0.17297 D68 2.96532 0.00000 -0.00000 0.00000 0.00000 2.96532 D69 0.00761 0.00000 -0.00000 0.00000 0.00000 0.00761 D70 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 0.00000 -0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 0.00000 -0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13275 D77 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 -0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95707 -0.00000 -0.00000 0.00000 0.00000 -2.95707 D90 0.18459 -0.00000 -0.00000 0.00000 0.00000 0.18459 D91 0.19269 -0.00000 -0.00000 0.00000 0.00000 0.19269 D92 -2.94884 -0.00000 -0.00000 0.00000 0.00000 -2.94883 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 -0.00000 0.00000 0.00000 0.02110 D103 0.00805 0.00000 -0.00000 0.00000 0.00000 0.00805 D104 -3.12057 -0.00000 -0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12436 0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.600705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550704 2.613050 2 9 0 -3.555457 -0.924274 1.740457 3 9 0 -6.938803 -0.986716 -1.491123 4 8 0 -0.783507 0.306803 -1.221878 5 7 0 -2.203779 2.004651 0.784471 6 7 0 1.569203 -1.036959 0.238667 7 7 0 -1.994670 2.742597 -0.325330 8 7 0 -3.829713 3.466302 0.764801 9 7 0 8.696816 0.780418 -1.731135 10 6 0 -1.506664 -0.179502 -0.116720 11 6 0 -0.867568 -1.537872 0.290947 12 6 0 -1.387732 0.834063 1.046894 13 6 0 -2.976278 -0.397516 -0.489788 14 6 0 -0.783454 -2.491135 -0.903805 15 6 0 0.498719 -1.349545 0.899592 16 6 0 -3.934629 -0.764327 0.453202 17 6 0 -3.420331 -0.237602 -1.803042 18 6 0 2.669096 -0.932663 1.066651 19 6 0 -5.270064 -0.968423 0.152998 20 6 0 -4.752104 -0.433380 -2.158057 21 6 0 -3.306595 2.438594 1.412925 22 6 0 2.416189 -1.173740 2.389665 23 6 0 -5.651867 -0.795521 -1.168825 24 6 0 3.973882 -0.574163 0.479470 25 6 0 -2.993495 3.608020 -0.292603 26 6 0 5.158066 -0.666418 1.223123 27 6 0 4.034249 -0.131970 -0.848393 28 6 0 6.375319 -0.316881 0.660574 29 6 0 5.247058 0.218576 -1.422315 30 6 0 6.420955 0.127795 -0.666381 31 6 0 7.681615 0.489283 -1.256087 32 1 0 -1.519500 -1.969443 1.057606 33 1 0 -0.343400 1.144273 1.131719 34 1 0 -1.718778 0.407363 1.993558 35 1 0 -0.125090 -2.073248 -1.666096 36 1 0 -1.773498 -2.650977 -1.336802 37 1 0 -0.383535 -3.455389 -0.583209 38 1 0 -1.026492 1.241682 -1.341735 39 1 0 -2.695116 0.039242 -2.559145 40 1 0 -5.980299 -1.248883 0.920529 41 1 0 -5.093708 -0.310255 -3.178584 42 1 0 -3.674646 1.985542 2.323004 43 1 0 3.095480 -1.143392 3.228636 44 1 0 -3.115059 4.364796 -1.054181 45 1 0 5.135338 -1.025001 2.246379 46 1 0 3.117380 -0.064774 -1.421893 47 1 0 7.289534 -0.391471 1.238431 48 1 0 5.290721 0.562960 -2.449442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975466 3.364452 6.045416 2.987524 0.000000 6 N 2.561247 5.341368 8.682216 3.078009 4.876955 7 N 5.885802 4.488816 6.301690 2.864229 1.349055 8 N 7.044981 4.506027 5.880901 4.817541 2.186429 9 N 9.345260 12.848195 15.736993 9.505797 11.253888 10 C 3.802590 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114856 6.351334 2.387160 3.818179 12 C 3.569778 2.876075 6.369549 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138982 6.363689 2.815960 5.007962 15 C 1.744572 4.162240 7.820735 2.981313 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260922 9.942678 4.323669 5.696696 19 C 6.536527 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593085 21 C 5.820154 3.387933 5.775740 4.225245 1.341441 22 C 1.715290 6.012009 10.129727 5.047109 5.832917 23 C 7.480431 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642225 11.096852 5.128687 6.701253 25 C 7.009105 4.999082 6.173613 4.079906 2.086752 26 C 4.698521 8.732674 12.401772 6.498267 7.843710 27 C 4.972871 8.058134 11.025042 4.852090 6.792966 28 C 6.073786 10.007766 13.503493 7.428418 8.888520 29 C 6.290300 9.423030 12.245517 6.034540 7.973390 30 C 6.755978 10.316419 13.431510 7.228063 8.945032 31 C 8.189678 11.715340 14.696613 8.467157 10.206921 32 H 2.789426 2.388260 6.068823 3.304396 4.041814 33 H 3.266482 3.868689 7.410787 2.536626 2.078904 34 H 3.217342 2.282697 6.429240 3.350206 2.061176 35 H 4.400416 4.969121 6.902018 2.509081 5.191868 36 H 4.818657 3.953025 5.428992 3.121179 5.134181 37 H 3.891860 4.676222 7.063299 3.836921 5.915731 38 H 5.159602 4.537283 6.320086 0.973348 2.547328 39 H 6.418897 4.489447 4.494680 2.348216 3.909477 40 H 6.953981 2.580216 2.608357 5.832385 4.986591 41 H 8.325985 5.190396 2.590270 4.773604 5.423678 42 H 5.677661 2.969948 5.834090 4.872683 2.128590 43 H 2.451438 6.818918 11.089974 6.079201 6.630706 44 H 7.964976 5.998184 6.591708 4.683115 3.127516 45 H 4.424201 8.706091 12.639433 6.988221 8.073327 46 H 4.904724 7.434107 10.098593 3.923645 6.120890 47 H 6.774718 10.869670 14.500012 8.468453 9.801554 48 H 7.116437 9.900605 12.364511 6.202320 8.288800 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960580 13.052112 0.000000 10 C 3.212864 2.969904 4.411975 10.374912 0.000000 11 C 2.488273 4.469068 5.834432 10.046926 1.555573 12 C 3.591298 2.427730 3.601601 10.460327 1.547726 13 C 4.647681 3.294072 4.151077 11.797864 1.531821 14 C 2.992468 5.403113 6.896013 10.062955 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082654 4.243386 12.911660 2.561610 17 C 5.450046 3.619078 4.525518 12.160049 2.551310 18 C 1.380651 6.098841 7.853441 6.862629 4.405064 19 C 6.840148 4.972793 4.702733 14.201484 3.854650 20 C 6.787306 4.587936 4.959982 13.510330 3.842446 21 C 6.101784 2.198885 1.322839 12.518648 3.526187 22 C 2.315790 6.493425 7.948677 7.761830 4.760173 23 C 7.360923 5.157989 5.022180 14.445917 4.320777 24 C 2.460619 6.875479 8.792205 5.387743 5.526986 25 C 6.532709 1.321998 1.355525 12.113137 4.072704 26 C 3.739838 8.073458 9.903010 4.831535 6.815489 27 C 2.842034 6.699596 8.797264 4.832310 5.589214 28 C 4.878039 8.965999 10.884210 3.509087 7.921408 29 C 4.226328 7.747044 9.885291 3.508827 6.890269 30 C 5.071021 8.819085 10.875207 2.595990 7.952591 31 C 6.474973 9.978689 12.060568 1.158044 9.282774 32 H 3.328705 4.933722 5.913556 10.941295 2.140817 33 H 3.035353 2.721089 4.204858 9.489670 2.159667 34 H 3.997065 3.302526 3.914461 11.067841 2.200609 35 H 2.751845 5.337167 7.093667 9.272199 2.809909 36 H 4.032469 5.492052 6.787183 11.025310 2.769114 37 H 3.215194 6.409156 7.848763 10.085265 3.494348 38 H 3.798357 2.055041 4.152647 9.742029 1.936747 39 H 5.212522 3.576127 4.907206 11.446006 2.725015 40 H 7.583194 5.776617 5.184808 15.052146 4.715175 41 H 7.523304 5.202403 5.604494 13.909107 4.717944 42 H 6.401400 3.226317 2.155155 13.074458 3.916607 43 H 3.358685 7.324016 8.676293 7.724982 5.770635 44 H 7.265861 2.101910 2.150981 12.362299 4.910846 45 H 4.092477 8.464367 10.136026 5.635982 7.100373 46 H 2.469708 5.934378 8.093963 5.651556 4.806081 47 H 5.842804 9.922911 11.778981 3.488853 8.902497 48 H 4.861622 7.895543 10.096686 3.487798 7.224768 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507533 2.889383 3.861650 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840994 4.494030 17 C 3.548534 3.660883 1.395490 3.583317 4.888722 18 C 3.670965 4.424880 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854396 5.829367 20 C 4.723044 4.816339 2.436794 4.643025 6.144893 21 C 4.797913 2.527950 3.431173 6.002975 5.393878 22 C 3.914111 4.506009 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572430 7.019643 5.312295 3.585314 25 C 5.598240 3.473840 4.010423 6.515945 6.180156 26 C 6.159273 6.717884 8.317086 6.569252 4.720259 27 C 5.225176 5.824364 7.024713 5.364605 4.127701 28 C 7.354376 7.857409 9.422431 7.643474 5.971428 29 C 6.588553 7.106072 8.298942 6.631626 5.513346 30 C 7.537472 8.025567 9.413560 7.669333 6.301404 31 C 8.921390 9.363528 10.722141 8.981335 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033278 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170088 4.239850 2.691133 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722435 38 H 3.227511 2.449939 2.685972 3.766268 3.750237 39 H 3.735003 3.917207 2.133553 3.577347 4.908378 40 H 5.159448 5.044433 3.426071 5.646112 6.479833 41 H 5.604012 5.735712 3.423558 5.339396 6.999063 42 H 4.942002 2.860827 3.752131 6.229921 5.528641 43 H 4.948877 5.363722 7.158859 5.825771 3.494298 44 H 6.457714 4.456933 4.797647 7.243120 7.037777 45 H 6.334163 6.888057 8.583627 6.863330 4.839153 46 H 4.580791 5.215252 6.173508 4.623002 3.727911 47 H 8.291578 8.765476 10.410267 8.612252 6.866432 48 H 7.060294 7.543183 8.550206 6.972237 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402087 4.185380 6.869801 4.129212 4.805169 22 C 6.652096 7.247076 1.368373 8.007704 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745806 1.475049 9.258108 9.116972 25 C 4.534245 4.153603 7.384464 5.130804 4.785973 26 C 9.125757 9.106616 2.508055 10.487243 10.473688 27 C 8.099199 7.516201 2.484381 9.395354 8.888535 28 C 10.321736 10.101012 3.778912 11.674635 11.479451 29 C 9.422687 8.687732 3.763800 10.700488 10.047368 30 C 10.454064 9.913447 4.266664 11.770854 11.286153 31 C 11.808061 11.139153 5.704593 13.109402 12.500488 32 H 2.765945 3.846523 4.315012 3.985861 4.811414 33 H 4.123113 4.471007 3.659648 5.449165 5.722612 34 H 2.942032 4.210159 4.680626 4.229904 5.209974 35 H 4.551624 3.774516 4.071402 5.567810 4.933604 36 H 3.381427 2.958686 5.335338 4.156497 3.803195 37 H 4.574519 4.589583 4.290075 5.532194 5.540494 38 H 3.962717 2.851587 4.917873 5.012653 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335495 4.693751 7.094885 3.997523 5.204998 43 H 7.567639 8.282152 2.213682 8.914735 9.544902 44 H 5.408494 4.672906 8.125112 5.877462 5.188541 45 H 9.249201 9.498278 2.735440 10.614040 10.840230 46 H 7.330497 6.551092 2.673395 8.581730 7.912432 47 H 11.257772 11.134426 4.655195 12.619609 12.511551 48 H 9.761870 8.771611 4.633866 10.983989 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756599 8.826065 0.000000 24 C 7.934317 2.536680 9.768363 0.000000 25 C 2.091511 7.702238 5.217843 8.162786 0.000000 26 C 9.018182 3.022596 11.072160 1.401365 9.328246 27 C 8.099960 3.766752 9.714104 1.400856 7.980326 28 C 10.094461 4.404393 12.174933 2.421961 10.202356 29 C 9.280736 4.948086 10.948938 2.422024 8.981720 30 C 10.212176 5.203034 12.118498 2.791753 10.044080 31 C 11.474502 6.616786 13.395525 4.229700 11.163010 32 H 4.769775 4.230505 4.838547 5.697218 5.924847 33 H 3.245747 3.817190 6.102059 4.692267 3.888669 34 H 2.642763 4.444630 5.188139 5.971786 4.134688 35 H 6.321319 4.869949 5.694307 4.863361 6.510840 36 H 5.984574 5.798470 4.302637 6.375294 6.461717 37 H 6.875163 4.677858 5.930697 5.330838 7.535787 38 H 3.770891 5.622248 5.057093 5.622973 3.251051 39 H 4.680613 7.217166 3.372270 7.354249 4.238209 40 H 4.581335 8.524378 2.163054 9.986766 5.829425 41 H 5.641977 9.388800 2.141532 9.781216 5.300251 42 H 1.081185 6.861762 4.882272 8.273492 3.152428 43 H 7.557380 1.079922 9.796671 2.941688 8.488266 44 H 3.135850 8.551617 5.751297 8.774877 1.080504 45 H 9.162826 2.726981 11.317247 2.161991 9.694805 46 H 7.454562 4.031060 8.803280 2.146684 7.218552 47 H 10.968941 5.068212 13.169586 3.406310 11.139150 48 H 9.609877 5.890332 11.100707 3.406705 9.085845 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792502 4.971262 6.891889 6.215563 7.072686 34 H 7.002682 6.439323 8.235033 7.760586 8.567887 35 H 6.183728 4.662328 7.124151 5.845671 6.978160 36 H 7.651030 6.349320 8.708658 7.584844 8.678715 37 H 6.461465 5.534641 7.555087 6.775375 7.690722 38 H 6.961904 5.267011 7.824652 6.356939 7.560511 39 H 8.745054 6.945526 9.631521 8.025128 9.310915 40 H 11.157688 10.230726 12.393446 11.562695 12.577942 41 H 11.162470 9.422376 12.094534 10.502171 11.793664 42 H 9.287595 8.600504 10.443496 9.835974 10.691529 43 H 2.916136 4.304234 4.246811 5.302414 5.276918 44 H 9.947051 8.448423 10.720343 9.340860 10.442132 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398303 3.329254 0.000000 34 H 9.946571 2.562211 1.782545 0.000000 35 H 8.226744 3.061651 4.269411 4.699611 0.000000 36 H 9.963278 2.502437 4.747915 4.521917 1.777485 37 H 9.003324 2.488117 4.909122 4.831507 1.774753 38 H 8.740971 4.038715 2.567894 3.507069 3.450580 39 H 10.467905 4.300904 4.513772 4.670745 3.444588 40 H 13.942983 4.520699 6.127514 4.696286 6.453966 41 H 12.943884 5.785600 6.577218 6.217410 5.484791 42 H 12.000556 4.678439 3.636495 2.534680 6.707163 43 H 6.618988 5.166602 4.632102 5.206471 5.932547 44 H 11.472948 6.864986 4.778287 5.186482 7.124800 45 H 4.587357 6.825835 5.997065 7.006746 6.639155 46 H 4.600729 5.592525 4.467630 5.939414 3.821939 47 H 2.674336 8.951076 7.786627 9.075132 8.138875 48 H 2.673181 8.067934 6.701190 8.300454 6.074062 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095285 4.632513 2.390032 0.000000 40 H 4.975800 6.201102 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205308 6.991510 4.582178 5.346302 4.212419 43 H 6.842732 5.655002 6.600571 8.272124 9.365269 44 H 7.148478 8.296887 3.768108 4.599096 6.604731 45 H 7.950786 6.661180 7.482017 9.248875 11.196669 46 H 5.533207 4.945308 4.345679 5.923620 9.468728 47 H 9.688949 8.460612 8.858935 10.691133 13.301304 48 H 7.840316 7.199106 6.449408 8.003743 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127960 0.000000 43 H 10.431174 7.512989 0.000000 44 H 5.503112 4.168857 9.340956 0.000000 45 H 11.600624 9.310481 2.267127 10.392914 0.000000 46 H 8.400488 8.022447 4.774025 7.655037 4.295394 47 H 13.147673 11.271190 4.702806 11.667634 2.461276 48 H 10.446556 10.255622 6.322285 9.330479 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730059520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003130 -0.000002062 2 9 0.000000520 -0.000002434 -0.000000171 3 9 -0.000000308 0.000001275 0.000000603 4 8 -0.000000294 0.000001429 0.000000637 5 7 0.000000105 -0.000001094 0.000003124 6 7 0.000000164 -0.000000163 -0.000001535 7 7 -0.000000262 0.000000392 0.000004137 8 7 -0.000000208 -0.000001325 0.000005205 9 7 -0.000000502 0.000002730 -0.000001094 10 6 -0.000000073 0.000000024 0.000000254 11 6 0.000000261 -0.000000407 -0.000001549 12 6 0.000000186 -0.000001411 0.000001481 13 6 -0.000000057 0.000000323 0.000000332 14 6 -0.000000028 0.000001032 -0.000002718 15 6 0.000000228 -0.000001159 -0.000001584 16 6 0.000000155 -0.000000880 0.000000186 17 6 -0.000000406 0.000001922 0.000000665 18 6 0.000000445 -0.000001110 -0.000001664 19 6 0.000000115 -0.000000618 0.000000226 20 6 -0.000000557 0.000002250 0.000000730 21 6 0.000000155 -0.000002076 0.000003863 22 6 0.000000651 -0.000002761 -0.000001994 23 6 -0.000000205 0.000000992 0.000000529 24 6 0.000000116 -0.000000313 -0.000001568 25 6 -0.000000238 0.000000075 0.000005175 26 6 0.000000335 -0.000001106 -0.000002029 27 6 -0.000000149 0.000001330 -0.000001026 28 6 0.000000170 -0.000000323 -0.000001936 29 6 -0.000000319 0.000002092 -0.000000909 30 6 -0.000000168 0.000001270 -0.000001331 31 6 -0.000000430 0.000002088 -0.000001138 32 1 0.000000393 -0.000001436 -0.000001891 33 1 0.000000194 -0.000001457 0.000001583 34 1 0.000000463 -0.000002584 0.000001044 35 1 -0.000000263 0.000001997 -0.000002404 36 1 -0.000000155 0.000001481 -0.000002713 37 1 0.000000105 0.000000652 -0.000004031 38 1 -0.000000436 0.000001532 0.000001883 39 1 -0.000000643 0.000002936 0.000000814 40 1 0.000000318 -0.000001608 0.000000054 41 1 -0.000000753 0.000003494 0.000000989 42 1 0.000000393 -0.000003169 0.000003448 43 1 0.000000888 -0.000003744 -0.000002038 44 1 -0.000000608 0.000001055 0.000006226 45 1 0.000000636 -0.000002388 -0.000002371 46 1 -0.000000344 0.000001951 -0.000000767 47 1 0.000000322 -0.000000987 -0.000002154 48 1 -0.000000655 0.000003361 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001708 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 0.000000061 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 16 17 18 85 DE= 2.32D-11 DEPred=-8.60D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00112 0.00234 0.00269 0.00447 0.00623 Eigenvalues --- 0.00869 0.00943 0.01328 0.01494 0.01501 Eigenvalues --- 0.01599 0.01845 0.01976 0.02088 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02198 Eigenvalues --- 0.02203 0.02213 0.02219 0.02239 0.02249 Eigenvalues --- 0.02273 0.02282 0.02297 0.02310 0.02492 Eigenvalues --- 0.02506 0.02687 0.02797 0.03023 0.04089 Eigenvalues --- 0.04887 0.05180 0.05309 0.05634 0.05706 Eigenvalues --- 0.05734 0.05833 0.06721 0.07066 0.07396 Eigenvalues --- 0.07809 0.08440 0.08822 0.09258 0.12417 Eigenvalues --- 0.14305 0.15100 0.15319 0.15957 0.15991 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16011 Eigenvalues --- 0.16035 0.16051 0.16103 0.16286 0.17278 Eigenvalues --- 0.17668 0.19956 0.20435 0.21268 0.22071 Eigenvalues --- 0.22495 0.22762 0.23048 0.23703 0.24076 Eigenvalues --- 0.24233 0.24463 0.24915 0.25003 0.25221 Eigenvalues --- 0.25450 0.25972 0.26502 0.26944 0.27965 Eigenvalues --- 0.28532 0.29308 0.30171 0.31015 0.31708 Eigenvalues --- 0.32609 0.33778 0.34089 0.34220 0.34560 Eigenvalues --- 0.34573 0.34641 0.34989 0.35066 0.35232 Eigenvalues --- 0.35462 0.35483 0.35536 0.35623 0.35678 Eigenvalues --- 0.35701 0.35842 0.35931 0.36347 0.36586 Eigenvalues --- 0.37050 0.40133 0.40945 0.42123 0.42758 Eigenvalues --- 0.43036 0.43512 0.44466 0.46039 0.46216 Eigenvalues --- 0.46569 0.46854 0.47276 0.47571 0.47698 Eigenvalues --- 0.48115 0.49578 0.49923 0.50758 0.52316 Eigenvalues --- 0.52936 0.53324 0.55319 0.56545 0.60653 Eigenvalues --- 0.63745 0.66056 1.30437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-8.69428753D-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: 0.22786 0.77214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 -0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 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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=-9.077895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550704 2.613047 2 9 0 -3.555458 -0.924284 1.740452 3 9 0 -6.938800 -0.986710 -1.491134 4 8 0 -0.783506 0.306813 -1.221873 5 7 0 -2.203783 2.004648 0.784485 6 7 0 1.569204 -1.036960 0.238665 7 7 0 -1.994673 2.742601 -0.325311 8 7 0 -3.829720 3.466296 0.764820 9 7 0 8.696819 0.780404 -1.731142 10 6 0 -1.506664 -0.179499 -0.116718 11 6 0 -0.867567 -1.537870 0.290943 12 6 0 -1.387735 0.834059 1.046902 13 6 0 -2.976277 -0.397513 -0.489790 14 6 0 -0.783453 -2.491128 -0.903814 15 6 0 0.498719 -1.349545 0.899589 16 6 0 -3.934629 -0.764330 0.453197 17 6 0 -3.420329 -0.237590 -1.803043 18 6 0 2.669096 -0.932662 1.066649 19 6 0 -5.270064 -0.968425 0.152990 20 6 0 -4.752101 -0.433368 -2.158061 21 6 0 -3.306601 2.438585 1.412939 22 6 0 2.416188 -1.173740 2.389662 23 6 0 -5.651865 -0.795516 -1.168832 24 6 0 3.973883 -0.574164 0.479467 25 6 0 -2.993499 3.608022 -0.292582 26 6 0 5.158060 -0.666372 1.223136 27 6 0 4.034257 -0.132020 -0.848412 28 6 0 6.375314 -0.316838 0.660586 29 6 0 5.247067 0.218521 -1.422335 30 6 0 6.420957 0.127787 -0.666386 31 6 0 7.681617 0.489272 -1.256093 32 1 0 -1.519499 -1.969445 1.057599 33 1 0 -0.343403 1.144270 1.131729 34 1 0 -1.718780 0.407354 1.993564 35 1 0 -0.125090 -2.073237 -1.666103 36 1 0 -1.773497 -2.650970 -1.336811 37 1 0 -0.383532 -3.455383 -0.583223 38 1 0 -1.026493 1.241692 -1.341725 39 1 0 -2.695113 0.039259 -2.559144 40 1 0 -5.980300 -1.248891 0.920518 41 1 0 -5.093704 -0.310237 -3.178588 42 1 0 -3.674653 1.985527 2.323014 43 1 0 3.095478 -1.143394 3.228635 44 1 0 -3.115063 4.364803 -1.054155 45 1 0 5.135329 -1.024913 2.246407 46 1 0 3.117393 -0.064860 -1.421923 47 1 0 7.289524 -0.391391 1.238455 48 1 0 5.290734 0.562865 -2.449475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531295 4.239657 6.295503 0.000000 5 N 4.975460 3.364453 6.045416 2.987524 0.000000 6 N 2.561247 5.341370 8.682216 3.078009 4.876959 7 N 5.885795 4.488816 6.301690 2.864230 1.349055 8 N 7.044974 4.506026 5.880899 4.817541 2.186429 9 N 9.345262 12.848200 15.736991 9.505799 11.253900 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569771 2.876075 6.369549 2.406329 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953251 4.138980 6.363688 2.815961 5.007963 15 C 1.744572 4.162241 7.820735 2.981312 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219563 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260923 9.942678 4.323667 5.696697 19 C 6.536528 2.337062 2.342682 4.862683 4.317410 20 C 7.373671 4.107476 2.352155 4.144160 4.593085 21 C 5.820148 3.387932 5.775739 4.225245 1.341441 22 C 1.715290 6.012010 10.129727 5.047104 5.832913 23 C 7.480431 3.588236 1.340386 4.991880 4.852385 24 C 3.981070 7.642227 11.096851 5.128686 6.701257 25 C 7.009098 4.999082 6.173612 4.079906 2.086752 26 C 4.698521 8.732671 12.401771 6.498259 7.843691 27 C 4.972873 8.058143 11.025043 4.852101 6.792999 28 C 6.073787 10.007764 13.503491 7.428411 8.888507 29 C 6.290301 9.423039 12.245516 6.034549 7.973422 30 C 6.755979 10.316423 13.431509 7.228063 8.945042 31 C 8.189680 11.715344 14.696611 8.467158 10.206932 32 H 2.789426 2.388259 6.068824 3.304396 4.041813 33 H 3.266475 3.868690 7.410787 2.536625 2.078904 34 H 3.217336 2.282698 6.429241 3.350206 2.061176 35 H 4.400418 4.969119 6.902015 2.509082 5.191868 36 H 4.818659 3.953021 5.428990 3.121181 5.134181 37 H 3.891864 4.676221 7.063298 3.836922 5.915731 38 H 5.159597 4.537283 6.320086 0.973348 2.547329 39 H 6.418895 4.489447 4.494679 2.348217 3.909477 40 H 6.953982 2.580216 2.608357 5.832385 4.986592 41 H 8.325984 5.190396 2.590270 4.773604 5.423678 42 H 5.677655 2.969947 5.834088 4.872682 2.128590 43 H 2.451437 6.818919 11.089973 6.079197 6.630701 44 H 7.964969 5.998184 6.591708 4.683115 3.127517 45 H 4.424201 8.706084 12.639433 6.988208 8.073290 46 H 4.904727 7.434122 10.098595 3.923668 6.120948 47 H 6.774717 10.869665 14.500009 8.468442 9.801528 48 H 7.116439 9.900617 12.364511 6.202335 8.288849 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960592 13.052127 0.000000 10 C 3.212865 2.969904 4.411974 10.374914 0.000000 11 C 2.488273 4.469068 5.834431 10.046926 1.555573 12 C 3.591302 2.427730 3.601601 10.460337 1.547726 13 C 4.647681 3.294072 4.151075 11.797865 1.531821 14 C 2.992467 5.403114 6.896012 10.062950 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514756 4.082655 4.243384 12.911662 2.561610 17 C 5.450046 3.619078 4.525516 12.160048 2.551309 18 C 1.380652 6.098841 7.853442 6.862629 4.405064 19 C 6.840148 4.972793 4.702731 14.201485 3.854650 20 C 6.787306 4.587937 4.959980 13.510328 3.842446 21 C 6.101787 2.198885 1.322839 12.518662 3.526186 22 C 2.315789 6.493420 7.948673 7.761832 4.760171 23 C 7.360923 5.157990 5.022178 14.445915 4.320777 24 C 2.460618 6.875482 8.792210 5.387744 5.526987 25 C 6.532713 1.321998 1.355526 12.113151 4.072704 26 C 3.739841 8.073437 9.902989 4.831535 6.815483 27 C 2.842030 6.699632 8.797302 4.832310 5.589224 28 C 4.878041 8.965983 10.884194 3.509087 7.921404 29 C 4.226325 7.747079 9.885329 3.508827 6.890278 30 C 5.071021 8.819094 10.875218 2.595990 7.952593 31 C 6.474973 9.978699 12.060582 1.158044 9.282777 32 H 3.328704 4.933722 5.913554 10.941294 2.140817 33 H 3.035357 2.721088 4.204858 9.489681 2.159667 34 H 3.997068 3.302526 3.914461 11.067850 2.200609 35 H 2.751844 5.337168 7.093666 9.272194 2.809909 36 H 4.032468 5.492054 6.787182 11.025305 2.769114 37 H 3.215191 6.409157 7.848762 10.085256 3.494348 38 H 3.798359 2.055042 4.152647 9.742034 1.936747 39 H 5.212522 3.576127 4.907204 11.446004 2.725015 40 H 7.583195 5.776618 5.184807 15.052148 4.715175 41 H 7.523303 5.202404 5.604491 13.909103 4.717944 42 H 6.401404 3.226317 2.155155 13.074472 3.916606 43 H 3.358685 7.324010 8.676289 7.724986 5.770632 44 H 7.265864 2.101910 2.150981 12.362313 4.910846 45 H 4.092483 8.464326 10.135983 5.635981 7.100363 46 H 2.469700 5.934443 8.094027 5.651556 4.806100 47 H 5.842807 9.922882 11.778950 3.488853 8.902489 48 H 4.861617 7.895599 10.096746 3.487799 7.224783 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494031 17 C 3.548535 3.660883 1.395490 3.583317 4.888722 18 C 3.670965 4.424881 5.880402 4.269852 2.216357 19 C 4.441315 4.372701 2.449605 4.854394 5.829367 20 C 4.723044 4.816339 2.436794 4.643025 6.144893 21 C 4.797912 2.527950 3.431172 6.002974 5.393878 22 C 3.914111 4.506006 6.162179 4.777049 2.434731 23 C 5.056831 5.074230 2.788956 5.162051 6.512680 24 C 4.940031 5.572433 7.019643 5.312293 3.585314 25 C 5.598240 3.473840 4.010423 6.515945 6.180156 26 C 6.159276 6.717871 8.317082 6.569264 4.720262 27 C 5.225172 5.824390 7.024719 5.364586 4.127699 28 C 7.354379 7.857400 9.422427 7.643483 5.971430 29 C 6.588549 7.106097 8.298947 6.631608 5.513344 30 C 7.537472 8.025575 9.413561 7.669329 6.301404 31 C 8.921389 9.363536 10.722142 8.981330 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897612 4.203669 3.033278 35 H 2.160537 4.172175 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691133 1.092347 3.443567 37 H 2.162246 4.697344 4.010190 1.092017 2.722435 38 H 3.227511 2.449939 2.685972 3.766269 3.750236 39 H 3.735004 3.917208 2.133553 3.577348 4.908377 40 H 5.159448 5.044433 3.426071 5.646110 6.479834 41 H 5.604013 5.735712 3.423558 5.339396 6.999063 42 H 4.942001 2.860827 3.752129 6.229919 5.528641 43 H 4.948876 5.363719 7.158857 5.825773 3.494297 44 H 6.457714 4.456933 4.797647 7.243121 7.037777 45 H 6.334171 6.888029 8.583621 6.863355 4.839158 46 H 4.580783 5.215298 6.173519 4.622965 3.727906 47 H 8.291582 8.765457 10.410261 8.612268 6.866434 48 H 7.060287 7.543219 8.550215 6.972209 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402086 4.185378 6.869802 4.129211 4.805167 22 C 6.652096 7.247074 1.368373 8.007704 8.521403 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258109 9.116971 25 C 4.534244 4.153602 7.384464 5.130804 4.785972 26 C 9.125755 9.106612 2.508055 10.487241 10.473685 27 C 8.099206 7.516203 2.484381 9.395358 8.888536 28 C 10.321734 10.101009 3.778912 11.674633 11.479447 29 C 9.422693 8.687734 3.763801 10.700492 10.047368 30 C 10.454066 9.913445 4.266664 11.770855 11.286151 31 C 11.808064 11.139151 5.704594 13.109403 12.500486 32 H 2.765945 3.846524 4.315013 3.985862 4.811415 33 H 4.123113 4.471007 3.659649 5.449166 5.722612 34 H 2.942033 4.210160 4.680628 4.229905 5.209975 35 H 4.551622 3.774514 4.071403 5.567807 4.933601 36 H 3.381424 2.958687 5.335338 4.156494 3.803195 37 H 4.574518 4.589584 4.290075 5.532193 5.540494 38 H 3.962717 2.851586 4.917872 5.012653 4.165620 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335493 4.693749 7.094888 3.997522 5.204996 43 H 7.567638 8.282150 2.213683 8.914735 9.544901 44 H 5.408494 4.672905 8.125112 5.877461 5.188540 45 H 9.249196 9.498273 2.735441 10.614037 10.840227 46 H 7.330508 6.551099 2.673395 8.581737 7.912435 47 H 11.257767 11.134420 4.655195 12.619606 12.511547 48 H 9.761879 8.771615 4.633866 10.983995 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837630 0.000000 23 C 4.756598 8.826065 0.000000 24 C 7.934322 2.536681 9.768363 0.000000 25 C 2.091511 7.702233 5.217842 8.162790 0.000000 26 C 9.018164 3.022594 11.072158 1.401365 9.328224 27 C 8.099994 3.766756 9.714106 1.400856 7.980364 28 C 10.094448 4.404392 12.174931 2.421961 10.202339 29 C 9.280770 4.948089 10.948939 2.422024 8.981758 30 C 10.212187 5.203036 12.118498 2.791754 10.044090 31 C 11.474515 6.616788 13.395524 4.229700 11.163022 32 H 4.769773 4.230505 4.838549 5.697218 5.924846 33 H 3.245747 3.817185 6.102059 4.692271 3.888669 34 H 2.642764 4.444627 5.188140 5.971790 4.134688 35 H 6.321318 4.869951 5.694304 4.863360 6.510840 36 H 5.984572 5.798471 4.302635 6.375293 6.461718 37 H 6.875162 4.677860 5.930696 5.330835 7.535787 38 H 3.770892 5.622243 5.057092 5.622973 3.251051 39 H 4.680612 7.217163 3.372270 7.354247 4.238208 40 H 4.581334 8.524379 2.163054 9.986767 5.829424 41 H 5.641975 9.388798 2.141532 9.781214 5.300250 42 H 1.081185 6.861759 4.882270 8.273498 3.152428 43 H 7.557377 1.079922 9.796671 2.941690 8.488260 44 H 3.135850 8.551612 5.751296 8.774881 1.080504 45 H 9.162787 2.726976 11.317245 2.161991 9.694761 46 H 7.454621 4.031065 8.803284 2.146684 7.218620 47 H 10.968914 5.068210 13.169583 3.406310 11.139118 48 H 9.609929 5.890337 11.100709 3.406705 9.085906 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075693 7.531513 8.391743 33 H 5.792484 4.971295 6.891877 6.215593 7.072695 34 H 7.002670 6.439346 8.235026 7.760608 8.567894 35 H 6.183741 4.662307 7.124161 5.845652 6.978157 36 H 7.651042 6.349302 8.708667 7.584827 8.678711 37 H 6.461483 5.534611 7.555100 6.775347 7.690715 38 H 6.961891 5.267032 7.824641 6.356959 7.560514 39 H 8.745049 6.945528 9.631517 8.025128 9.310913 40 H 11.157687 10.230730 12.393445 11.562699 12.577944 41 H 11.162468 9.422375 12.094531 10.502169 11.793661 42 H 9.287579 8.600537 10.443485 9.836006 10.691541 43 H 2.916131 4.304241 4.246810 5.302421 5.276921 44 H 9.947027 8.448462 10.720324 9.340900 10.442143 45 H 1.084505 3.404044 2.133955 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398313 3.329252 0.000000 34 H 9.946580 2.562209 1.782545 0.000000 35 H 8.226739 3.061651 4.269412 4.699611 0.000000 36 H 9.963273 2.502436 4.747916 4.521917 1.777485 37 H 9.003316 2.488117 4.909122 4.831506 1.774753 38 H 8.740975 4.038715 2.567894 3.507069 3.450580 39 H 10.467903 4.300906 4.513772 4.670746 3.444587 40 H 13.942984 4.520700 6.127515 4.696288 6.453963 41 H 12.943880 5.785602 6.577217 6.217411 5.484789 42 H 12.000569 4.678436 3.636495 2.534680 6.707162 43 H 6.618992 5.166602 4.632097 5.206468 5.932548 44 H 11.472961 6.864986 4.778287 5.186482 7.124800 45 H 4.587357 6.825844 5.997029 7.006720 6.639181 46 H 4.600729 5.592517 4.467688 5.939453 3.821897 47 H 2.674336 8.951081 7.786605 9.075116 8.138892 48 H 2.673181 8.067927 6.701235 8.300486 6.074031 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801170 0.000000 39 H 3.095288 4.632514 2.390031 0.000000 40 H 4.975796 6.201100 5.988401 4.955787 0.000000 41 H 4.460375 6.230054 4.724908 2.501819 4.297649 42 H 6.205305 6.991508 4.582178 5.346300 4.212418 43 H 6.842733 5.655004 6.600566 8.272122 9.365270 44 H 7.148479 8.296887 3.768108 4.599095 6.604731 45 H 7.950810 6.661217 7.481994 9.248870 11.196666 46 H 5.533173 4.945254 4.345722 5.923625 9.468736 47 H 9.688965 8.460636 8.858918 10.691127 13.301301 48 H 7.840288 7.199064 6.449440 8.003746 11.902753 41 42 43 44 45 41 H 0.000000 42 H 6.127958 0.000000 43 H 10.431173 7.512986 0.000000 44 H 5.503111 4.168857 9.340950 0.000000 45 H 11.600622 9.310445 2.267113 10.392868 0.000000 46 H 8.400488 8.022501 4.774034 7.655107 4.295394 47 H 13.147669 11.271165 4.702802 11.667599 2.461275 48 H 10.446553 10.255671 6.322294 9.330545 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729542000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 494 439. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 -0.000003142 -0.000002032 2 9 0.000000514 -0.000002417 -0.000000175 3 9 -0.000000318 0.000001274 0.000000610 4 8 -0.000000318 0.000001415 0.000000624 5 7 0.000000045 -0.000001128 0.000003097 6 7 0.000000187 -0.000000209 -0.000001544 7 7 -0.000000298 0.000000265 0.000003956 8 7 -0.000000118 -0.000001278 0.000005233 9 7 -0.000000508 0.000002739 -0.000001082 10 6 -0.000000012 0.000000025 0.000000278 11 6 0.000000252 -0.000000471 -0.000001544 12 6 0.000000172 -0.000001400 0.000001445 13 6 -0.000000070 0.000000340 0.000000328 14 6 -0.000000039 0.000001039 -0.000002729 15 6 0.000000267 -0.000001088 -0.000001601 16 6 0.000000157 -0.000000883 0.000000226 17 6 -0.000000425 0.000001922 0.000000642 18 6 0.000000332 -0.000001095 -0.000001699 19 6 0.000000085 -0.000000603 0.000000198 20 6 -0.000000549 0.000002241 0.000000746 21 6 0.000000165 -0.000002000 0.000003922 22 6 0.000000687 -0.000002759 -0.000001942 23 6 -0.000000176 0.000000998 0.000000527 24 6 0.000000149 -0.000000322 -0.000001572 25 6 -0.000000281 0.000000096 0.000005282 26 6 0.000000343 -0.000001120 -0.000002020 27 6 -0.000000174 0.000001335 -0.000001023 28 6 0.000000179 -0.000000355 -0.000001886 29 6 -0.000000369 0.000002119 -0.000000924 30 6 -0.000000205 0.000001258 -0.000001304 31 6 -0.000000340 0.000002111 -0.000001189 32 1 0.000000402 -0.000001453 -0.000001905 33 1 0.000000203 -0.000001438 0.000001595 34 1 0.000000447 -0.000002585 0.000001044 35 1 -0.000000262 0.000002001 -0.000002399 36 1 -0.000000151 0.000001484 -0.000002712 37 1 0.000000104 0.000000660 -0.000004027 38 1 -0.000000424 0.000001543 0.000001891 39 1 -0.000000635 0.000002913 0.000000821 40 1 0.000000324 -0.000001599 0.000000061 41 1 -0.000000752 0.000003483 0.000000991 42 1 0.000000411 -0.000003141 0.000003453 43 1 0.000000894 -0.000003742 -0.000002050 44 1 -0.000000603 0.000001028 0.000006220 45 1 0.000000633 -0.000002411 -0.000002395 46 1 -0.000000341 0.000001966 -0.000000757 47 1 0.000000331 -0.000000996 -0.000002170 48 1 -0.000000649 0.000003381 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001707 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 0.000000024 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 16 17 18 86 DE= -8.05D-11 DEPred=-9.08D-12 R= 8.87D+00 Trust test= 8.87D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00258 0.00347 0.00465 0.00581 Eigenvalues --- 0.00870 0.00929 0.01304 0.01475 0.01497 Eigenvalues --- 0.01596 0.01845 0.01968 0.02090 0.02111 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02196 Eigenvalues --- 0.02203 0.02213 0.02218 0.02239 0.02245 Eigenvalues --- 0.02273 0.02282 0.02297 0.02309 0.02473 Eigenvalues --- 0.02503 0.02687 0.02794 0.02978 0.04091 Eigenvalues --- 0.04875 0.05135 0.05286 0.05635 0.05697 Eigenvalues --- 0.05734 0.05826 0.06705 0.07013 0.07068 Eigenvalues --- 0.07787 0.08457 0.08783 0.09252 0.12228 Eigenvalues --- 0.14139 0.14932 0.15335 0.15960 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16011 Eigenvalues --- 0.16033 0.16052 0.16103 0.16294 0.17264 Eigenvalues --- 0.17673 0.19793 0.20403 0.20931 0.22075 Eigenvalues --- 0.22473 0.22775 0.23052 0.23729 0.24072 Eigenvalues --- 0.24234 0.24453 0.24915 0.24999 0.25161 Eigenvalues --- 0.25465 0.25967 0.26490 0.26968 0.27980 Eigenvalues --- 0.28436 0.29267 0.29923 0.31068 0.31520 Eigenvalues --- 0.32665 0.33666 0.34091 0.34245 0.34554 Eigenvalues --- 0.34574 0.34657 0.34983 0.35015 0.35223 Eigenvalues --- 0.35463 0.35483 0.35534 0.35623 0.35665 Eigenvalues --- 0.35700 0.35841 0.35932 0.36347 0.36584 Eigenvalues --- 0.37028 0.40149 0.41083 0.42131 0.42685 Eigenvalues --- 0.42873 0.43396 0.44401 0.46012 0.46134 Eigenvalues --- 0.46554 0.46802 0.47273 0.47554 0.47690 Eigenvalues --- 0.48110 0.49577 0.49918 0.50749 0.52312 Eigenvalues --- 0.52929 0.53333 0.55313 0.56537 0.60531 Eigenvalues --- 0.63639 0.66131 1.30455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.13552040D-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= 1.23369174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 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0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-8.864334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550698 2.613054 2 9 0 -3.555457 -0.924277 1.740457 3 9 0 -6.938801 -0.986717 -1.491126 4 8 0 -0.783505 0.306804 -1.221875 5 7 0 -2.203782 2.004652 0.784471 6 7 0 1.569204 -1.036958 0.238670 7 7 0 -1.994666 2.742600 -0.325327 8 7 0 -3.829721 3.466297 0.764789 9 7 0 8.696817 0.780414 -1.731140 10 6 0 -1.506663 -0.179501 -0.116717 11 6 0 -0.867567 -1.537870 0.290952 12 6 0 -1.387735 0.834064 1.046897 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783455 -2.491135 -0.903798 15 6 0 0.498720 -1.349542 0.899596 16 6 0 -3.934628 -0.764329 0.453202 17 6 0 -3.420329 -0.237600 -1.803041 18 6 0 2.669097 -0.932661 1.066652 19 6 0 -5.270064 -0.968425 0.152996 20 6 0 -4.752101 -0.433379 -2.158057 21 6 0 -3.306605 2.438590 1.412916 22 6 0 2.416191 -1.173736 2.389666 23 6 0 -5.651866 -0.795522 -1.168826 24 6 0 3.973883 -0.574162 0.479469 25 6 0 -2.993494 3.608019 -0.292608 26 6 0 5.158069 -0.666430 1.223118 27 6 0 4.034247 -0.131958 -0.848390 28 6 0 6.375322 -0.316894 0.660567 29 6 0 5.247057 0.218587 -1.422313 30 6 0 6.420955 0.127793 -0.666384 31 6 0 7.681615 0.489280 -1.256091 32 1 0 -1.519499 -1.969440 1.057612 33 1 0 -0.343403 1.144275 1.131725 34 1 0 -1.718783 0.407365 1.993560 35 1 0 -0.125092 -2.073250 -1.666092 36 1 0 -1.773499 -2.650979 -1.336794 37 1 0 -0.383535 -3.455388 -0.583203 38 1 0 -1.026489 1.241683 -1.341731 39 1 0 -2.695114 0.039246 -2.559144 40 1 0 -5.980299 -1.248887 0.920527 41 1 0 -5.093705 -0.310252 -3.178584 42 1 0 -3.674661 1.985535 2.322991 43 1 0 3.095483 -1.143386 3.228637 44 1 0 -3.115055 4.364797 -1.054186 45 1 0 5.135343 -1.025023 2.246370 46 1 0 3.117377 -0.064753 -1.421886 47 1 0 7.289538 -0.391494 1.238421 48 1 0 5.290718 0.562979 -2.449437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975467 3.364456 6.045414 2.987523 0.000000 6 N 2.561247 5.341368 8.682216 3.078007 4.876957 7 N 5.885800 4.488822 6.301695 2.864230 1.349055 8 N 7.044984 4.506028 5.880889 4.817537 2.186429 9 N 9.345260 12.848197 15.736991 9.505796 11.253893 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569778 2.876075 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138977 6.363687 2.815961 5.007962 15 C 1.744572 4.162240 7.820736 2.981311 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260923 9.942679 4.323667 5.696699 19 C 6.536530 2.337062 2.342682 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820158 3.387933 5.775728 4.225242 1.341441 22 C 1.715290 6.012011 10.129728 5.047106 5.832920 23 C 7.480433 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642226 11.096851 5.128685 6.701257 25 C 7.009104 4.999087 6.173613 4.079903 2.086752 26 C 4.698521 8.732677 12.401772 6.498267 7.843719 27 C 4.972870 8.058133 11.025040 4.852087 6.792963 28 C 6.073786 10.007769 13.503492 7.428418 8.888529 29 C 6.290299 9.423030 12.245514 6.034537 7.973388 30 C 6.755977 10.316421 13.431509 7.228061 8.945036 31 C 8.189678 11.715342 14.696611 8.467156 10.206925 32 H 2.789425 2.388257 6.068826 3.304396 4.041814 33 H 3.266480 3.868689 7.410786 2.536627 2.078904 34 H 3.217345 2.282696 6.429237 3.350206 2.061176 35 H 4.400416 4.969116 6.902014 2.509082 5.191868 36 H 4.818657 3.953017 5.428990 3.121181 5.134180 37 H 3.891860 4.676217 7.063298 3.836922 5.915731 38 H 5.159598 4.537284 6.320089 0.973348 2.547327 39 H 6.418898 4.489447 4.494679 2.348217 3.909474 40 H 6.953983 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677668 2.969943 5.834070 4.872678 2.128590 43 H 2.451438 6.818921 11.089976 6.079199 6.630709 44 H 7.964975 5.998191 6.591711 4.683113 3.127517 45 H 4.424201 8.706095 12.639434 6.988222 8.073341 46 H 4.904724 7.434105 10.098591 3.923639 6.120880 47 H 6.774718 10.869674 14.500012 8.468453 9.801566 48 H 7.116437 9.900604 12.364508 6.202316 8.288794 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960579 13.052118 0.000000 10 C 3.212864 2.969905 4.411971 10.374912 0.000000 11 C 2.488273 4.469069 5.834429 10.046927 1.555573 12 C 3.591301 2.427730 3.601601 10.460332 1.547726 13 C 4.647680 3.294076 4.151070 11.797864 1.531821 14 C 2.992469 5.403115 6.896008 10.062956 2.546798 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514755 4.082660 4.243382 12.911661 2.561610 17 C 5.450046 3.619081 4.525506 12.160047 2.551310 18 C 1.380652 6.098840 7.853445 6.862628 4.405065 19 C 6.840148 4.972799 4.702727 14.201484 3.854650 20 C 6.787305 4.587940 4.959969 13.510328 3.842446 21 C 6.101787 2.198885 1.322838 12.518657 3.526183 22 C 2.315790 6.493423 7.948683 7.761830 4.760173 23 C 7.360923 5.157994 5.022169 14.445915 4.320777 24 C 2.460618 6.875477 8.792210 5.387743 5.526987 25 C 6.532709 1.321998 1.355526 12.113137 4.072703 26 C 3.739836 8.073462 9.903023 4.831535 6.815491 27 C 2.842035 6.699588 8.797260 4.832310 5.589213 28 C 4.878038 8.966002 10.884223 3.509087 7.921410 29 C 4.226329 7.747037 9.885289 3.508827 6.890268 30 C 5.071021 8.819083 10.875212 2.595990 7.952591 31 C 6.474973 9.978687 12.060574 1.158044 9.282775 32 H 3.328705 4.933724 5.913553 10.941295 2.140817 33 H 3.035357 2.721087 4.204860 9.489676 2.159667 34 H 3.997070 3.302526 3.914461 11.067849 2.200608 35 H 2.751846 5.337169 7.093662 9.272200 2.809909 36 H 4.032470 5.492055 6.787176 11.025311 2.769114 37 H 3.215194 6.409158 7.848758 10.085265 3.494348 38 H 3.798354 2.055041 4.152643 9.742027 1.936747 39 H 5.212521 3.576127 4.907193 11.446004 2.725016 40 H 7.583194 5.776624 5.184804 15.052146 4.715175 41 H 7.523303 5.202406 5.604478 13.909103 4.717944 42 H 6.401405 3.226317 2.155155 13.074470 3.916602 43 H 3.358685 7.324014 8.676300 7.724981 5.770635 44 H 7.265859 2.101910 2.150981 12.362296 4.910846 45 H 4.092475 8.464375 10.136045 5.635982 7.100376 46 H 2.469710 5.934363 8.093951 5.651556 4.806078 47 H 5.842803 9.922918 11.778998 3.488852 8.902500 48 H 4.861623 7.895531 10.096678 3.487799 7.224766 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.840990 4.494031 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424884 5.880403 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797910 2.527950 3.431166 6.002970 5.393879 22 C 3.914111 4.506012 6.162181 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162051 6.512680 24 C 4.940031 5.572434 7.019642 5.312295 3.585314 25 C 5.598240 3.473840 4.010423 6.515943 6.180155 26 C 6.159271 6.717893 8.317087 6.569248 4.720258 27 C 5.225177 5.824363 7.024711 5.364610 4.127702 28 C 7.354375 7.857417 9.422431 7.643471 5.971428 29 C 6.588554 7.106073 8.298940 6.631630 5.513347 30 C 7.537472 8.025572 9.413560 7.669333 6.301403 31 C 8.921390 9.363533 10.722140 8.981336 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897609 4.203669 3.033282 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766269 3.750234 39 H 3.735005 3.917206 2.133553 3.577350 4.908378 40 H 5.159447 5.044432 3.426071 5.646107 6.479834 41 H 5.604014 5.735710 3.423558 5.339397 6.999064 42 H 4.941998 2.860827 3.752119 6.229914 5.528644 43 H 4.948877 5.363725 7.158860 5.825771 3.494298 44 H 6.457714 4.456933 4.797649 7.243119 7.037776 45 H 6.334161 6.888068 8.583629 6.863324 4.839152 46 H 4.580794 5.215247 6.173505 4.623012 3.727912 47 H 8.291576 8.765486 10.410269 8.612248 6.866431 48 H 7.060295 7.543180 8.550203 6.972244 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383896 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402081 4.185368 6.869807 4.129204 4.805156 22 C 6.652098 7.247076 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534247 4.153599 7.384464 5.130807 4.785969 26 C 9.125759 9.106615 2.508054 10.487245 10.473687 27 C 8.099198 7.516198 2.484381 9.395353 8.888533 28 C 10.321737 10.101012 3.778911 11.674636 11.479449 29 C 9.422686 8.687730 3.763800 10.700487 10.047365 30 C 10.454064 9.913445 4.266663 11.770854 11.286151 31 C 11.808062 11.139151 5.704593 13.109402 12.500486 32 H 2.765945 3.846526 4.315012 3.985862 4.811417 33 H 4.123113 4.471007 3.659652 5.449165 5.722611 34 H 2.942030 4.210157 4.680633 4.229901 5.209971 35 H 4.551620 3.774514 4.071403 5.567805 4.933601 36 H 3.381421 2.958688 5.335338 4.156492 3.803195 37 H 4.574516 4.589585 4.290075 5.532191 5.540494 38 H 3.962719 2.851589 4.917870 5.012656 4.165623 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335483 4.693736 7.094895 3.997508 5.204980 43 H 7.567641 8.282152 2.213682 8.914738 9.544903 44 H 5.408498 4.672904 8.125111 5.877466 5.188540 45 H 9.249204 9.498278 2.735440 10.614043 10.840230 46 H 7.330494 6.551089 2.673395 8.581727 7.912429 47 H 11.257774 11.134426 4.655195 12.619611 12.511551 48 H 9.761868 8.771607 4.633866 10.983987 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756587 8.826067 0.000000 24 C 7.934324 2.536680 9.768363 0.000000 25 C 2.091511 7.702238 5.217842 8.162787 0.000000 26 C 9.018196 3.022596 11.072160 1.401364 9.328254 27 C 8.099959 3.766751 9.714102 1.400856 7.980318 28 C 10.094475 4.404393 12.174933 2.421961 10.202362 29 C 9.280736 4.948085 10.948935 2.422024 8.981713 30 C 10.212184 5.203034 12.118497 2.791753 10.044080 31 C 11.474510 6.616786 13.395523 4.229699 11.163010 32 H 4.769772 4.230504 4.838550 5.697218 5.924847 33 H 3.245749 3.817191 6.102059 4.692272 3.888669 34 H 2.642764 4.444636 5.188136 5.971793 4.134688 35 H 6.321314 4.869950 5.694303 4.863362 6.510838 36 H 5.984566 5.798470 4.302634 6.375294 6.461715 37 H 6.875159 4.677858 5.930696 5.330837 7.535785 38 H 3.770888 5.622244 5.057095 5.622969 3.251048 39 H 4.680602 7.217166 3.372270 7.354247 4.238202 40 H 4.581329 8.524380 2.163054 9.986767 5.829428 41 H 5.641963 9.388800 2.141532 9.781214 5.300245 42 H 1.081185 6.861773 4.882254 8.273503 3.152428 43 H 7.557389 1.079922 9.796673 2.941688 8.488266 44 H 3.135850 8.551616 5.751299 8.774876 1.080504 45 H 9.162846 2.726983 11.317248 2.161991 9.694817 46 H 7.454554 4.031059 8.803277 2.146684 7.218537 47 H 10.968959 5.068213 13.169586 3.406310 11.139161 48 H 9.609872 5.890331 11.100704 3.406705 9.085832 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152502 8.075688 7.531518 8.391744 33 H 5.792512 4.971262 6.891898 6.215565 7.072692 34 H 7.002693 6.439326 8.235044 7.760590 8.567894 35 H 6.183725 4.662333 7.124149 5.845676 6.978162 36 H 7.651027 6.349325 8.708656 7.584848 8.678716 37 H 6.461459 5.534647 7.555082 6.775379 7.690722 38 H 6.961903 5.267004 7.824651 6.356933 7.560508 39 H 8.745053 6.945523 9.631520 8.025124 9.310913 40 H 11.157690 10.230725 12.393447 11.562694 12.577942 41 H 11.162469 9.422373 12.094532 10.502168 11.793661 42 H 9.287613 8.600506 10.443514 9.835978 10.691541 43 H 2.916137 4.304232 4.246812 5.302412 5.276917 44 H 9.947056 8.448413 10.720347 9.340850 10.442130 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398309 3.329251 0.000000 34 H 9.946579 2.562209 1.782545 0.000000 35 H 8.226745 3.061651 4.269414 4.699612 0.000000 36 H 9.963279 2.502436 4.747916 4.521915 1.777485 37 H 9.003324 2.488117 4.909123 4.831507 1.774753 38 H 8.740968 4.038715 2.567894 3.507068 3.450581 39 H 10.467902 4.300908 4.513772 4.670743 3.444589 40 H 13.942983 4.520700 6.127513 4.696284 6.453961 41 H 12.943881 5.785604 6.577217 6.217407 5.484789 42 H 12.000568 4.678434 3.636498 2.534680 6.707157 43 H 6.618987 5.166602 4.632102 5.206477 5.932548 44 H 11.472945 6.864987 4.778286 5.186482 7.124798 45 H 4.587358 6.825832 5.997078 7.006761 6.639150 46 H 4.600729 5.592527 4.467625 5.939412 3.821950 47 H 2.674336 8.951075 7.786640 9.075145 8.138872 48 H 2.673181 8.067936 6.701189 8.300455 6.074070 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095290 4.632516 2.390033 0.000000 40 H 4.975793 6.201097 5.988404 4.955787 0.000000 41 H 4.460377 6.230055 4.724911 2.501819 4.297649 42 H 6.205296 6.991504 4.582174 5.346288 4.212405 43 H 6.842732 5.655002 6.600566 8.272124 9.365272 44 H 7.148478 8.296886 3.768106 4.599091 6.604737 45 H 7.950779 6.661169 7.482018 9.248874 11.196672 46 H 5.533216 4.945320 4.345668 5.923616 9.468726 47 H 9.688944 8.460604 8.858936 10.691132 13.301306 48 H 7.840323 7.199115 6.449399 8.003739 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431175 7.513002 0.000000 44 H 5.503109 4.168857 9.340954 0.000000 45 H 11.600623 9.310505 2.267132 10.392925 0.000000 46 H 8.400484 8.022442 4.774023 7.655019 4.295394 47 H 13.147671 11.271212 4.702808 11.667643 2.461276 48 H 10.446551 10.255621 6.322283 9.330464 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731208462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000790 -0.000003159 -0.000002049 2 9 0.000000488 -0.000002429 -0.000000100 3 9 -0.000000262 0.000001280 0.000000632 4 8 -0.000000324 0.000001421 0.000000730 5 7 -0.000000001 -0.000001169 0.000003325 6 7 -0.000000023 -0.000000178 -0.000001627 7 7 -0.000000108 0.000000232 0.000003797 8 7 0.000000069 -0.000001378 0.000005376 9 7 -0.000000525 0.000002753 -0.000001076 10 6 -0.000000026 -0.000000051 0.000000223 11 6 0.000000126 -0.000000410 -0.000001578 12 6 0.000000204 -0.000001466 0.000001496 13 6 -0.000000109 0.000000390 0.000000241 14 6 -0.000000030 0.000000985 -0.000002804 15 6 0.000000460 -0.000001113 -0.000001597 16 6 0.000000072 -0.000000891 0.000000069 17 6 -0.000000384 0.000001918 0.000000729 18 6 0.000000132 -0.000001174 -0.000001802 19 6 0.000000223 -0.000000611 0.000000342 20 6 -0.000000501 0.000002266 0.000000768 21 6 0.000000037 -0.000001951 0.000003860 22 6 0.000000683 -0.000002806 -0.000001664 23 6 -0.000000307 0.000000983 0.000000424 24 6 0.000000302 -0.000000275 -0.000001543 25 6 -0.000000587 0.000000220 0.000005286 26 6 0.000000492 -0.000001129 -0.000001866 27 6 -0.000000252 0.000001344 -0.000001249 28 6 0.000000121 -0.000000352 -0.000001748 29 6 -0.000000307 0.000002084 -0.000000918 30 6 -0.000000171 0.000001324 -0.000001427 31 6 -0.000000322 0.000002069 -0.000001186 32 1 0.000000428 -0.000001400 -0.000001943 33 1 0.000000186 -0.000001419 0.000001572 34 1 0.000000489 -0.000002560 0.000001011 35 1 -0.000000269 0.000002001 -0.000002367 36 1 -0.000000101 0.000001485 -0.000002679 37 1 0.000000108 0.000000675 -0.000004020 38 1 -0.000000448 0.000001538 0.000001860 39 1 -0.000000632 0.000002908 0.000000838 40 1 0.000000298 -0.000001603 0.000000048 41 1 -0.000000777 0.000003483 0.000000966 42 1 0.000000476 -0.000003095 0.000003373 43 1 0.000000894 -0.000003729 -0.000002057 44 1 -0.000000552 0.000001027 0.000006192 45 1 0.000000612 -0.000002324 -0.000002444 46 1 -0.000000358 0.000001906 -0.000000734 47 1 0.000000343 -0.000000951 -0.000002155 48 1 -0.000000660 0.000003333 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001706 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 0.000000064 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 16 17 18 87 DE= 3.50D-11 DEPred=-8.86D-12 R=-3.95D+00 Trust test=-3.95D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00079 0.00273 0.00381 0.00455 0.00573 Eigenvalues --- 0.00876 0.00939 0.01342 0.01493 0.01502 Eigenvalues --- 0.01591 0.01846 0.01959 0.02089 0.02112 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02197 Eigenvalues --- 0.02203 0.02213 0.02219 0.02238 0.02248 Eigenvalues --- 0.02273 0.02281 0.02298 0.02309 0.02476 Eigenvalues --- 0.02503 0.02719 0.02798 0.02938 0.04093 Eigenvalues --- 0.04879 0.05134 0.05291 0.05636 0.05702 Eigenvalues --- 0.05738 0.05824 0.06738 0.07085 0.07165 Eigenvalues --- 0.07818 0.08469 0.08804 0.09262 0.12257 Eigenvalues --- 0.14295 0.15094 0.15281 0.15961 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16012 Eigenvalues --- 0.16034 0.16049 0.16102 0.16299 0.17260 Eigenvalues --- 0.17709 0.20060 0.20443 0.21232 0.22076 Eigenvalues --- 0.22496 0.22766 0.23030 0.23704 0.24108 Eigenvalues --- 0.24243 0.24489 0.24907 0.24999 0.25122 Eigenvalues --- 0.25452 0.25967 0.26515 0.26978 0.28003 Eigenvalues --- 0.28579 0.29315 0.30103 0.30956 0.31669 Eigenvalues --- 0.32621 0.33706 0.34104 0.34245 0.34562 Eigenvalues --- 0.34574 0.34656 0.34988 0.35038 0.35248 Eigenvalues --- 0.35465 0.35483 0.35540 0.35625 0.35682 Eigenvalues --- 0.35704 0.35850 0.35928 0.36366 0.36610 Eigenvalues --- 0.37110 0.40150 0.41140 0.42120 0.42803 Eigenvalues --- 0.43029 0.43499 0.44440 0.46035 0.46215 Eigenvalues --- 0.46576 0.46863 0.47283 0.47533 0.47699 Eigenvalues --- 0.48128 0.49583 0.50134 0.50921 0.52398 Eigenvalues --- 0.52937 0.53354 0.55322 0.56543 0.60608 Eigenvalues --- 0.63672 0.66227 1.30455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.23330682D-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: 0.17629 0.82371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07639 0.00000 -0.00000 0.00000 -0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 -0.00000 0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 0.00000 0.00000 2.09165 A54 1.92505 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.82120 D7 1.30089 -0.00000 -0.00000 0.00000 -0.00000 1.30089 D8 3.02895 -0.00000 0.00000 -0.00000 -0.00000 3.02895 D9 0.01403 -0.00000 -0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 -0.00000 0.00000 -1.01990 D11 1.05744 0.00000 0.00000 -0.00000 -0.00000 1.05744 D12 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D13 1.96644 0.00000 0.00001 -0.00001 -0.00000 1.96644 D14 -2.23941 0.00000 0.00000 -0.00001 -0.00000 -2.23941 D15 -0.17005 -0.00000 0.00000 -0.00001 -0.00000 -0.17005 D16 -0.01984 -0.00000 -0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 0.00000 0.00000 -0.00000 0.00000 3.12892 D18 -3.01906 -0.00000 -0.00000 0.00000 0.00000 -3.01906 D19 0.12970 0.00000 -0.00000 0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 -0.00000 0.00000 -0.00000 -0.00439 D21 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D22 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00407 D25 3.13230 -0.00000 -0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 -0.00000 -0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 -0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92874 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D31 1.22458 0.00000 0.00000 -0.00000 -0.00000 1.22458 D32 -3.00909 -0.00000 0.00000 -0.00000 -0.00000 -3.00909 D33 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84150 0.00000 0.00000 -0.00000 -0.00000 -0.84151 D35 1.20801 -0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16521 -0.00000 0.00000 -0.00000 -0.00000 1.16520 D37 -2.96467 0.00000 0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91515 -0.00000 0.00000 -0.00000 -0.00000 -0.91515 D39 1.29056 0.00000 0.00000 -0.00000 0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 -0.00000 0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 -0.00000 0.00000 -2.90113 D42 -2.94488 -0.00000 0.00000 -0.00000 0.00000 -2.94488 D43 1.25788 -0.00000 0.00000 -0.00000 0.00000 1.25788 D44 -0.85338 0.00000 0.00000 -0.00000 0.00000 -0.85338 D45 -0.83209 0.00000 0.00000 -0.00000 0.00000 -0.83209 D46 -2.91252 0.00000 0.00000 -0.00000 0.00000 -2.91251 D47 1.25940 0.00000 0.00000 -0.00000 0.00000 1.25940 D48 -3.04263 0.00000 0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 -0.00000 0.00000 -0.00000 -0.00000 0.10022 D50 1.18224 -0.00000 0.00000 -0.00000 -0.00000 1.18224 D51 -1.95810 -0.00000 0.00000 -0.00000 -0.00000 -1.95810 D52 -0.93657 0.00000 0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 D54 1.10613 -0.00000 -0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 -0.00000 0.00000 0.00000 -0.99501 D56 -3.08735 -0.00000 -0.00000 0.00000 0.00000 -3.08735 D57 -1.06298 0.00000 -0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 -0.00000 0.00000 0.00000 3.11906 D59 1.02673 0.00000 -0.00000 0.00000 0.00000 1.02673 D60 -3.12884 -0.00000 -0.00000 0.00000 0.00000 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-0.00400 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 -0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 -0.00000 0.00000 -0.00000 -3.12663 D87 3.13889 0.00000 0.00000 -0.00000 0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95706 -0.00000 -0.00004 0.00000 -0.00004 -2.95710 D90 0.18460 -0.00000 -0.00004 0.00000 -0.00004 0.18457 D91 0.19270 -0.00000 -0.00005 0.00000 -0.00004 0.19266 D92 -2.94882 -0.00000 -0.00005 0.00000 -0.00004 -2.94886 D93 3.14103 0.00000 -0.00000 0.00000 -0.00000 3.14103 D94 -0.00140 0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 -0.00000 0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 0.00000 -0.00000 0.02109 D103 0.00805 0.00000 -0.00000 0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 -0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 -0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12436 0.00000 0.00000 -0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.398566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550700 2.613050 2 9 0 -3.555459 -0.924286 1.740452 3 9 0 -6.938798 -0.986711 -1.491136 4 8 0 -0.783504 0.306813 -1.221869 5 7 0 -2.203784 2.004649 0.784484 6 7 0 1.569205 -1.036959 0.238667 7 7 0 -1.994669 2.742603 -0.325310 8 7 0 -3.829728 3.466290 0.764807 9 7 0 8.696819 0.780403 -1.731146 10 6 0 -1.506664 -0.179498 -0.116715 11 6 0 -0.867567 -1.537869 0.290948 12 6 0 -1.387737 0.834061 1.046904 13 6 0 -2.976276 -0.397513 -0.489789 14 6 0 -0.783454 -2.491129 -0.903807 15 6 0 0.498720 -1.349543 0.899592 16 6 0 -3.934628 -0.764331 0.453198 17 6 0 -3.420327 -0.237590 -1.803042 18 6 0 2.669098 -0.932661 1.066650 19 6 0 -5.270063 -0.968427 0.152989 20 6 0 -4.752098 -0.433368 -2.158062 21 6 0 -3.306609 2.438582 1.412930 22 6 0 2.416190 -1.173737 2.389664 23 6 0 -5.651864 -0.795517 -1.168833 24 6 0 3.973883 -0.574163 0.479467 25 6 0 -2.993499 3.608020 -0.292588 26 6 0 5.158064 -0.666386 1.223130 27 6 0 4.034255 -0.132006 -0.848408 28 6 0 6.375317 -0.316853 0.660579 29 6 0 5.247064 0.218535 -1.422332 30 6 0 6.420957 0.127786 -0.666388 31 6 0 7.681617 0.489271 -1.256096 32 1 0 -1.519498 -1.969443 1.057606 33 1 0 -0.343405 1.144272 1.131733 34 1 0 -1.718784 0.407357 1.993565 35 1 0 -0.125091 -2.073240 -1.666098 36 1 0 -1.773498 -2.650971 -1.336803 37 1 0 -0.383534 -3.455383 -0.583215 38 1 0 -1.026490 1.241692 -1.341722 39 1 0 -2.695110 0.039261 -2.559142 40 1 0 -5.980299 -1.248893 0.920516 41 1 0 -5.093701 -0.310236 -3.178588 42 1 0 -3.674666 1.985521 2.323002 43 1 0 3.095482 -1.143390 3.228636 44 1 0 -3.115060 4.364801 -1.054162 45 1 0 5.135334 -1.024939 2.246397 46 1 0 3.117389 -0.064835 -1.421915 47 1 0 7.289529 -0.391417 1.238444 48 1 0 5.290730 0.562890 -2.449468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531293 4.239657 6.295503 0.000000 5 N 4.975462 3.364455 6.045415 2.987524 0.000000 6 N 2.561247 5.341370 8.682215 3.078007 4.876960 7 N 5.885795 4.488821 6.301694 2.864230 1.349055 8 N 7.044979 4.506026 5.880886 4.817537 2.186429 9 N 9.345261 12.848201 15.736989 9.505797 11.253902 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569773 2.876076 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953251 4.138975 6.363686 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981310 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260925 9.942679 4.323665 5.696700 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820153 3.387930 5.775727 4.225242 1.341441 22 C 1.715290 6.012013 10.129729 5.047103 5.832916 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642229 11.096851 5.128684 6.701260 25 C 7.009099 4.999085 6.173610 4.079903 2.086752 26 C 4.698521 8.732675 12.401771 6.498259 7.843701 27 C 4.972872 8.058142 11.025040 4.852096 6.792994 28 C 6.073786 10.007768 13.503490 7.428411 8.888515 29 C 6.290301 9.423039 12.245514 6.034545 7.973417 30 C 6.755978 10.316424 13.431507 7.228061 8.945044 31 C 8.189679 11.715346 14.696609 8.467156 10.206934 32 H 2.789426 2.388256 6.068827 3.304396 4.041813 33 H 3.266475 3.868690 7.410786 2.536626 2.078904 34 H 3.217341 2.282698 6.429239 3.350206 2.061176 35 H 4.400418 4.969115 6.902012 2.509083 5.191868 36 H 4.818658 3.953015 5.428988 3.121183 5.134180 37 H 3.891864 4.676216 7.063296 3.836923 5.915731 38 H 5.159595 4.537284 6.320087 0.973348 2.547328 39 H 6.418896 4.489447 4.494679 2.348217 3.909474 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677663 2.969941 5.834070 4.872678 2.128590 43 H 2.451437 6.818923 11.089976 6.079195 6.630705 44 H 7.964970 5.998188 6.591707 4.683113 3.127517 45 H 4.424201 8.706089 12.639433 6.988210 8.073305 46 H 4.904726 7.434119 10.098591 3.923660 6.120935 47 H 6.774717 10.869670 14.500009 8.468443 9.801541 48 H 7.116439 9.900615 12.364507 6.202330 8.288839 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960590 13.052131 0.000000 10 C 3.212865 2.969906 4.411970 10.374914 0.000000 11 C 2.488272 4.469069 5.834428 10.046926 1.555573 12 C 3.591304 2.427730 3.601601 10.460339 1.547726 13 C 4.647681 3.294076 4.151068 11.797864 1.531821 14 C 2.992467 5.403116 6.896006 10.062951 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514756 4.082659 4.243379 12.911662 2.561610 17 C 5.450045 3.619080 4.525504 12.160045 2.551310 18 C 1.380651 6.098840 7.853446 6.862629 4.405064 19 C 6.840148 4.972798 4.702723 14.201485 3.854650 20 C 6.787305 4.587939 4.959966 13.510324 3.842446 21 C 6.101790 2.198885 1.322838 12.518668 3.526182 22 C 2.315790 6.493419 7.948680 7.761832 4.760171 23 C 7.360923 5.157993 5.022165 14.445913 4.320777 24 C 2.460618 6.875481 8.792214 5.387743 5.526987 25 C 6.532712 1.321998 1.355526 12.113150 4.072702 26 C 3.739840 8.073442 9.903003 4.831535 6.815485 27 C 2.842031 6.699622 8.797296 4.832310 5.589222 28 C 4.878040 8.965987 10.884207 3.509087 7.921406 29 C 4.226326 7.747069 9.885324 3.508827 6.890276 30 C 5.071021 8.819091 10.875223 2.595990 7.952593 31 C 6.474973 9.978697 12.060587 1.158044 9.282777 32 H 3.328704 4.933723 5.913551 10.941294 2.140817 33 H 3.035360 2.721087 4.204860 9.489685 2.159667 34 H 3.997072 3.302526 3.914461 11.067856 2.200609 35 H 2.751844 5.337170 7.093661 9.272195 2.809909 36 H 4.032468 5.492056 6.787174 11.025306 2.769114 37 H 3.215192 6.409159 7.848757 10.085258 3.494348 38 H 3.798356 2.055042 4.152643 9.742031 1.936747 39 H 5.212520 3.576127 4.907191 11.446000 2.725016 40 H 7.583195 5.776623 5.184801 15.052148 4.715175 41 H 7.523302 5.202405 5.604475 13.909098 4.717944 42 H 6.401408 3.226317 2.155155 13.074481 3.916601 43 H 3.358685 7.324010 8.676297 7.724985 5.770633 44 H 7.265862 2.101910 2.150981 12.362310 4.910845 45 H 4.092481 8.464337 10.136004 5.635981 7.100366 46 H 2.469703 5.934424 8.094012 5.651556 4.806096 47 H 5.842806 9.922890 11.778968 3.488853 8.902492 48 H 4.861619 7.895584 10.096734 3.487799 7.224779 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494032 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829368 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431164 6.002968 5.393879 22 C 3.914111 4.506009 6.162180 4.777049 2.434731 23 C 5.056832 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572437 7.019642 5.312293 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159275 6.717879 8.317083 6.569260 4.720261 27 C 5.225173 5.824387 7.024717 5.364592 4.127700 28 C 7.354378 7.857408 9.422428 7.643479 5.971429 29 C 6.588550 7.106095 8.298945 6.631613 5.513345 30 C 7.537472 8.025578 9.413560 7.669330 6.301404 31 C 8.921389 9.363539 10.722141 8.981331 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721650 1.089879 2.897611 4.203668 3.033282 35 H 2.160537 4.172176 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159448 5.044433 3.426071 5.646106 6.479835 41 H 5.604014 5.735710 3.423558 5.339397 6.999063 42 H 4.941997 2.860827 3.752118 6.229912 5.528644 43 H 4.948876 5.363722 7.158859 5.825772 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334168 6.888041 8.583623 6.863347 4.839157 46 H 4.580786 5.215289 6.173515 4.622977 3.727908 47 H 8.291580 8.765467 10.410263 8.612263 6.866433 48 H 7.060290 7.543214 8.550211 6.972217 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402080 4.185368 6.869808 4.129202 4.805155 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258109 9.116970 25 C 4.534245 4.153597 7.384465 5.130804 4.785967 26 C 9.125757 9.106611 2.508055 10.487243 10.473684 27 C 8.099204 7.516200 2.484381 9.395357 8.888532 28 C 10.321735 10.101007 3.778912 11.674634 11.479446 29 C 9.422692 8.687731 3.763801 10.700490 10.047364 30 C 10.454066 9.913443 4.266664 11.770855 11.286149 31 C 11.808063 11.139149 5.704594 13.109402 12.500483 32 H 2.765946 3.846527 4.315013 3.985863 4.811418 33 H 4.123114 4.471006 3.659653 5.449165 5.722611 34 H 2.942032 4.210158 4.680633 4.229904 5.209973 35 H 4.551619 3.774513 4.071403 5.567803 4.933600 36 H 3.381419 2.958688 5.335338 4.156489 3.803195 37 H 4.574515 4.589585 4.290075 5.532189 5.540494 38 H 3.962719 2.851587 4.917869 5.012654 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335482 4.693736 7.094896 3.997507 5.204980 43 H 7.567641 8.282151 2.213683 8.914739 9.544902 44 H 5.408496 4.672902 8.125111 5.877463 5.188536 45 H 9.249200 9.498274 2.735441 10.614040 10.840227 46 H 7.330504 6.551094 2.673395 8.581734 7.912431 47 H 11.257770 11.134420 4.655195 12.619608 12.511546 48 H 9.761876 8.771610 4.633866 10.983992 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756586 8.826067 0.000000 24 C 7.934328 2.536681 9.768362 0.000000 25 C 2.091511 7.702235 5.217839 8.162791 0.000000 26 C 9.018178 3.022594 11.072158 1.401365 9.328233 27 C 8.099991 3.766755 9.714103 1.400857 7.980354 28 C 10.094461 4.404392 12.174931 2.421961 10.202347 29 C 9.280768 4.948089 10.948936 2.422024 8.981749 30 C 10.212193 5.203035 12.118496 2.791753 10.044090 31 C 11.474521 6.616788 13.395522 4.229700 11.163022 32 H 4.769769 4.230505 4.838551 5.697218 5.924845 33 H 3.245749 3.817188 6.102059 4.692276 3.888669 34 H 2.642764 4.444634 5.188139 5.971796 4.134688 35 H 6.321314 4.869951 5.694301 4.863360 6.510838 36 H 5.984564 5.798471 4.302632 6.375293 6.461715 37 H 6.875157 4.677860 5.930695 5.330835 7.535785 38 H 3.770888 5.622240 5.057094 5.622970 3.251048 39 H 4.680601 7.217163 3.372270 7.354244 4.238201 40 H 4.581327 8.524382 2.163054 9.986768 5.829426 41 H 5.641962 9.388798 2.141532 9.781212 5.300243 42 H 1.081185 6.861770 4.882254 8.273507 3.152428 43 H 7.557386 1.079922 9.796673 2.941689 8.488263 44 H 3.135850 8.551613 5.751296 8.774880 1.080504 45 H 9.162808 2.726978 11.317246 2.161991 9.694776 46 H 7.454609 4.031064 8.803280 2.146684 7.218601 47 H 10.968932 5.068210 13.169583 3.406310 11.139130 48 H 9.609921 5.890335 11.100705 3.406705 9.085890 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152498 8.075691 7.531514 8.391743 33 H 5.792495 4.971292 6.891886 6.215592 7.072699 34 H 7.002680 6.439346 8.235035 7.760609 8.567900 35 H 6.183736 4.662313 7.124158 5.845657 6.978157 36 H 7.651038 6.349307 8.708664 7.584832 8.678712 37 H 6.461477 5.534620 7.555095 6.775355 7.690717 38 H 6.961891 5.267024 7.824642 6.356951 7.560511 39 H 8.745048 6.945523 9.631515 8.025124 9.310910 40 H 11.157689 10.230729 12.393447 11.562698 12.577944 41 H 11.162466 9.422371 12.094529 10.502165 11.793658 42 H 9.287596 8.600536 10.443502 9.836007 10.691550 43 H 2.916133 4.304239 4.246810 5.302419 5.276920 44 H 9.947034 8.448450 10.720331 9.340888 10.442140 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398317 3.329251 0.000000 34 H 9.946585 2.562208 1.782545 0.000000 35 H 8.226740 3.061651 4.269415 4.699612 0.000000 36 H 9.963274 2.502437 4.747916 4.521915 1.777485 37 H 9.003317 2.488117 4.909123 4.831506 1.774753 38 H 8.740972 4.038715 2.567894 3.507069 3.450582 39 H 10.467899 4.300909 4.513771 4.670744 3.444588 40 H 13.942984 4.520700 6.127514 4.696287 6.453959 41 H 12.943876 5.785605 6.577217 6.217409 5.484788 42 H 12.000578 4.678431 3.636499 2.534681 6.707156 43 H 6.618990 5.166602 4.632099 5.206474 5.932548 44 H 11.472958 6.864985 4.778286 5.186482 7.124799 45 H 4.587357 6.825841 5.997043 7.006735 6.639173 46 H 4.600729 5.592520 4.467679 5.939448 3.821909 47 H 2.674336 8.951079 7.786617 9.075128 8.138887 48 H 2.673181 8.067929 6.701230 8.300484 6.074040 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095291 4.632517 2.390031 0.000000 40 H 4.975790 6.201096 5.988403 4.955787 0.000000 41 H 4.460377 6.230055 4.724909 2.501819 4.297649 42 H 6.205294 6.991502 4.582175 5.346288 4.212404 43 H 6.842733 5.655004 6.600563 8.272121 9.365274 44 H 7.148477 8.296886 3.768107 4.599089 6.604734 45 H 7.950802 6.661206 7.481997 9.248869 11.196670 46 H 5.533183 4.945270 4.345708 5.923620 9.468733 47 H 9.688959 8.460628 8.858920 10.691125 13.301304 48 H 7.840296 7.199076 6.449429 8.003740 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431173 7.512999 0.000000 44 H 5.503106 4.168857 9.340951 0.000000 45 H 11.600621 9.310469 2.267117 10.392882 0.000000 46 H 8.400483 8.022492 4.774032 7.655086 4.295394 47 H 13.147667 11.271187 4.702803 11.667610 2.461275 48 H 10.446548 10.255666 6.322291 9.330526 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730963397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1344 232. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000723 -0.000003175 -0.000001946 2 9 0.000000484 -0.000002401 -0.000000173 3 9 -0.000000284 0.000001280 0.000000622 4 8 -0.000000356 0.000001426 0.000000663 5 7 0.000000110 -0.000001018 0.000002837 6 7 0.000000400 -0.000000163 -0.000001543 7 7 -0.000000416 0.000000131 0.000004155 8 7 -0.000000274 -0.000001047 0.000005289 9 7 -0.000000406 0.000002783 -0.000001120 10 6 0.000000005 0.000000038 0.000000318 11 6 0.000000151 -0.000000460 -0.000001606 12 6 0.000000109 -0.000001287 0.000001498 13 6 -0.000000090 0.000000339 0.000000333 14 6 -0.000000041 0.000000999 -0.000002764 15 6 0.000000168 -0.000001120 -0.000001575 16 6 0.000000161 -0.000000897 0.000000209 17 6 -0.000000449 0.000001930 0.000000639 18 6 0.000000408 -0.000001122 -0.000001680 19 6 0.000000106 -0.000000596 0.000000202 20 6 -0.000000516 0.000002249 0.000000774 21 6 0.000000356 -0.000002220 0.000003985 22 6 0.000000734 -0.000002716 -0.000002083 23 6 -0.000000218 0.000000986 0.000000507 24 6 0.000000083 -0.000000322 -0.000001578 25 6 -0.000000132 -0.000000007 0.000005159 26 6 0.000000193 -0.000001203 -0.000002052 27 6 -0.000000232 0.000001327 -0.000000876 28 6 0.000000239 -0.000000429 -0.000001818 29 6 -0.000000455 0.000002193 -0.000000924 30 6 -0.000000087 0.000001308 -0.000001354 31 6 -0.000000445 0.000002056 -0.000001152 32 1 0.000000412 -0.000001431 -0.000001932 33 1 0.000000175 -0.000001451 0.000001591 34 1 0.000000471 -0.000002610 0.000001022 35 1 -0.000000247 0.000002018 -0.000002402 36 1 -0.000000131 0.000001483 -0.000002692 37 1 0.000000120 0.000000660 -0.000004015 38 1 -0.000000409 0.000001535 0.000001877 39 1 -0.000000627 0.000002891 0.000000822 40 1 0.000000321 -0.000001594 0.000000058 41 1 -0.000000760 0.000003474 0.000000988 42 1 0.000000375 -0.000003137 0.000003495 43 1 0.000000858 -0.000003735 -0.000002075 44 1 -0.000000622 0.000001064 0.000006202 45 1 0.000000657 -0.000002449 -0.000002453 46 1 -0.000000330 0.000002025 -0.000000727 47 1 0.000000357 -0.000001055 -0.000002200 48 1 -0.000000647 0.000003451 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000105 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 16 17 18 88 DE= -5.91D-12 DEPred=-3.40D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00250 0.00385 0.00535 0.00572 Eigenvalues --- 0.00931 0.00949 0.01287 0.01474 0.01506 Eigenvalues --- 0.01612 0.01849 0.01968 0.02090 0.02112 Eigenvalues --- 0.02149 0.02156 0.02187 0.02189 0.02196 Eigenvalues --- 0.02204 0.02213 0.02220 0.02238 0.02246 Eigenvalues --- 0.02272 0.02282 0.02300 0.02309 0.02464 Eigenvalues --- 0.02503 0.02761 0.02797 0.03045 0.04093 Eigenvalues --- 0.04877 0.05106 0.05283 0.05634 0.05691 Eigenvalues --- 0.05726 0.05868 0.06680 0.06823 0.07026 Eigenvalues --- 0.07810 0.08431 0.08732 0.09241 0.12231 Eigenvalues --- 0.14056 0.14954 0.15263 0.15956 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16052 0.16105 0.16289 0.17253 Eigenvalues --- 0.17664 0.19980 0.20662 0.20901 0.22071 Eigenvalues --- 0.22465 0.22750 0.23063 0.23752 0.24058 Eigenvalues --- 0.24235 0.24431 0.24903 0.24999 0.25151 Eigenvalues --- 0.25416 0.25964 0.26489 0.26933 0.27952 Eigenvalues --- 0.28398 0.29266 0.29989 0.30927 0.31537 Eigenvalues --- 0.32538 0.33724 0.34070 0.34215 0.34552 Eigenvalues --- 0.34573 0.34627 0.34991 0.35055 0.35167 Eigenvalues --- 0.35460 0.35482 0.35529 0.35620 0.35661 Eigenvalues --- 0.35698 0.35849 0.35931 0.36340 0.36582 Eigenvalues --- 0.36993 0.40136 0.40828 0.42141 0.42641 Eigenvalues --- 0.42898 0.43411 0.44399 0.45991 0.46099 Eigenvalues --- 0.46558 0.46800 0.47254 0.47568 0.47695 Eigenvalues --- 0.48115 0.49559 0.49821 0.50716 0.52345 Eigenvalues --- 0.52932 0.53274 0.55322 0.56533 0.60496 Eigenvalues --- 0.63404 0.66085 1.30431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.79319749D-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: 0.33698 0.66302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 0.00000 1.89556 A36 1.98878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.732349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550702 2.613052 2 9 0 -3.555458 -0.924277 1.740456 3 9 0 -6.938801 -0.986714 -1.491128 4 8 0 -0.783505 0.306806 -1.221874 5 7 0 -2.203781 2.004651 0.784474 6 7 0 1.569204 -1.036959 0.238668 7 7 0 -1.994668 2.742600 -0.325324 8 7 0 -3.829721 3.466296 0.764796 9 7 0 8.696817 0.780413 -1.731140 10 6 0 -1.506663 -0.179500 -0.116718 11 6 0 -0.867567 -1.537870 0.290950 12 6 0 -1.387734 0.834063 1.046898 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783454 -2.491134 -0.903802 15 6 0 0.498719 -1.349543 0.899594 16 6 0 -3.934628 -0.764329 0.453201 17 6 0 -3.420329 -0.237598 -1.803042 18 6 0 2.669097 -0.932662 1.066651 19 6 0 -5.270064 -0.968424 0.152995 20 6 0 -4.752101 -0.433376 -2.158059 21 6 0 -3.306603 2.438588 1.412922 22 6 0 2.416190 -1.173739 2.389665 23 6 0 -5.651866 -0.795520 -1.168828 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993496 3.608019 -0.292602 26 6 0 5.158066 -0.666416 1.223122 27 6 0 4.034249 -0.131973 -0.848395 28 6 0 6.375320 -0.316880 0.660572 29 6 0 5.247059 0.218572 -1.422318 30 6 0 6.420955 0.127792 -0.666384 31 6 0 7.681615 0.489279 -1.256091 32 1 0 -1.519499 -1.969442 1.057609 33 1 0 -0.343402 1.144274 1.131724 34 1 0 -1.718781 0.407363 1.993561 35 1 0 -0.125090 -2.073248 -1.666094 36 1 0 -1.773498 -2.650976 -1.336798 37 1 0 -0.383536 -3.455388 -0.583207 38 1 0 -1.026490 1.241685 -1.341730 39 1 0 -2.695113 0.039248 -2.559144 40 1 0 -5.980299 -1.248886 0.920524 41 1 0 -5.093705 -0.310249 -3.178585 42 1 0 -3.674658 1.985533 2.322997 43 1 0 3.095482 -1.143390 3.228637 44 1 0 -3.115057 4.364797 -1.054179 45 1 0 5.135339 -1.024996 2.246379 46 1 0 3.117380 -0.064779 -1.421895 47 1 0 7.289534 -0.391468 1.238429 48 1 0 5.290721 0.562952 -2.449446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975466 3.364454 6.045415 2.987524 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876957 7 N 5.885800 4.488820 6.301694 2.864230 1.349055 8 N 7.044982 4.506025 5.880890 4.817537 2.186429 9 N 9.345260 12.848197 15.736991 9.505796 11.253893 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569778 2.876075 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138979 6.363688 2.815961 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942678 4.323667 5.696698 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593083 21 C 5.820157 3.387930 5.775730 4.225242 1.341441 22 C 1.715290 6.012012 10.129728 5.047106 5.832918 23 C 7.480433 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642227 11.096851 5.128685 6.701256 25 C 7.009104 4.999084 6.173611 4.079904 2.086752 26 C 4.698521 8.732676 12.401772 6.498264 7.843711 27 C 4.972871 8.058135 11.025040 4.852089 6.792970 28 C 6.073786 10.007768 13.503492 7.428416 8.888522 29 C 6.290300 9.423032 12.245514 6.034539 7.973395 30 C 6.755978 10.316421 13.431508 7.228061 8.945036 31 C 8.189678 11.715342 14.696610 8.467156 10.206925 32 H 2.789426 2.388258 6.068825 3.304396 4.041814 33 H 3.266481 3.868690 7.410786 2.536626 2.078904 34 H 3.217343 2.282698 6.429239 3.350206 2.061176 35 H 4.400416 4.969118 6.902015 2.509082 5.191868 36 H 4.818657 3.953020 5.428990 3.121180 5.134180 37 H 3.891860 4.676219 7.063297 3.836922 5.915731 38 H 5.159599 4.537284 6.320087 0.973348 2.547328 39 H 6.418897 4.489447 4.494680 2.348216 3.909475 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423676 42 H 5.677665 2.969942 5.834075 4.872679 2.128590 43 H 2.451438 6.818922 11.089976 6.079199 6.630707 44 H 7.964975 5.998187 6.591708 4.683113 3.127517 45 H 4.424201 8.706093 12.639434 6.988219 8.073327 46 H 4.904725 7.434109 10.098591 3.923645 6.120896 47 H 6.774718 10.869672 14.500011 8.468450 9.801556 48 H 7.116437 9.900607 12.364508 6.202320 8.288806 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960581 13.052119 0.000000 10 C 3.212864 2.969905 4.411971 10.374912 0.000000 11 C 2.488272 4.469069 5.834429 10.046926 1.555573 12 C 3.591301 2.427730 3.601601 10.460332 1.547726 13 C 4.647680 3.294075 4.151070 11.797863 1.531821 14 C 2.992468 5.403115 6.896008 10.062954 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082658 4.243380 12.911660 2.561610 17 C 5.450045 3.619080 4.525508 12.160047 2.551310 18 C 1.380651 6.098840 7.853444 6.862629 4.405064 19 C 6.840148 4.972797 4.702725 14.201484 3.854650 20 C 6.787305 4.587939 4.959970 13.510327 3.842446 21 C 6.101786 2.198885 1.322838 12.518656 3.526183 22 C 2.315790 6.493423 7.948681 7.761831 4.760173 23 C 7.360923 5.157993 5.022169 14.445914 4.320777 24 C 2.460619 6.875478 8.792209 5.387743 5.526986 25 C 6.532710 1.321998 1.355526 12.113139 4.072703 26 C 3.739838 8.073455 9.903014 4.831535 6.815488 27 C 2.842034 6.699598 8.797270 4.832310 5.589215 28 C 4.878039 8.965997 10.884215 3.509087 7.921408 29 C 4.226328 7.747046 9.885298 3.508827 6.890270 30 C 5.071021 8.819085 10.875213 2.595990 7.952591 31 C 6.474973 9.978689 12.060575 1.158044 9.282774 32 H 3.328705 4.933723 5.913552 10.941295 2.140817 33 H 3.035355 2.721087 4.204860 9.489675 2.159667 34 H 3.997068 3.302526 3.914461 11.067847 2.200609 35 H 2.751844 5.337169 7.093663 9.272198 2.809909 36 H 4.032469 5.492055 6.787176 11.025309 2.769114 37 H 3.215194 6.409158 7.848758 10.085265 3.494348 38 H 3.798355 2.055042 4.152644 9.742028 1.936747 39 H 5.212521 3.576128 4.907195 11.446002 2.725015 40 H 7.583194 5.776622 5.184802 15.052146 4.715175 41 H 7.523303 5.202406 5.604480 13.909102 4.717944 42 H 6.401403 3.226317 2.155155 13.074468 3.916603 43 H 3.358685 7.324014 8.676298 7.724982 5.770635 44 H 7.265860 2.101910 2.150981 12.362299 4.910846 45 H 4.092477 8.464363 10.136030 5.635982 7.100372 46 H 2.469707 5.934381 8.093968 5.651556 4.806083 47 H 5.842804 9.922908 11.778986 3.488853 8.902497 48 H 4.861622 7.895546 10.096694 3.487798 7.224770 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424883 5.880402 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797910 2.527950 3.431166 6.002970 5.393879 22 C 3.914111 4.506011 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162051 6.512680 24 C 4.940031 5.572433 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180156 26 C 6.159273 6.717886 8.317085 6.569252 4.720259 27 C 5.225176 5.824368 7.024713 5.364604 4.127701 28 C 7.354376 7.857412 9.422430 7.643474 5.971428 29 C 6.588553 7.106077 8.298941 6.631625 5.513346 30 C 7.537472 8.025571 9.413560 7.669333 6.301404 31 C 8.921390 9.363532 10.722140 8.981335 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172176 3.510134 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735005 3.917207 2.133553 3.577349 4.908378 40 H 5.159448 5.044433 3.426071 5.646109 6.479834 41 H 5.604013 5.735711 3.423558 5.339397 6.999063 42 H 4.941998 2.860827 3.752121 6.229915 5.528642 43 H 4.948877 5.363724 7.158859 5.825771 3.494298 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334164 6.888058 8.583627 6.863331 4.839153 46 H 4.580791 5.215258 6.173508 4.623000 3.727911 47 H 8.291578 8.765478 10.410267 8.612253 6.866432 48 H 7.060293 7.543188 8.550205 6.972235 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185371 6.869805 4.129204 4.805158 22 C 6.652098 7.247076 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534245 4.153599 7.384464 5.130804 4.785969 26 C 9.125758 9.106614 2.508055 10.487244 10.473687 27 C 8.099200 7.516199 2.484381 9.395354 8.888533 28 C 10.321736 10.101010 3.778912 11.674635 11.479449 29 C 9.422688 8.687730 3.763801 10.700488 10.047365 30 C 10.454065 9.913444 4.266664 11.770854 11.286150 31 C 11.808062 11.139150 5.704594 13.109402 12.500485 32 H 2.765945 3.846525 4.315012 3.985862 4.811416 33 H 4.123113 4.471007 3.659651 5.449165 5.722611 34 H 2.942032 4.210158 4.680630 4.229904 5.209973 35 H 4.551622 3.774515 4.071402 5.567807 4.933603 36 H 3.381423 2.958687 5.335338 4.156493 3.803195 37 H 4.574516 4.589584 4.290075 5.532191 5.540494 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335485 4.693739 7.094892 3.997511 5.204984 43 H 7.567641 8.282152 2.213683 8.914738 9.544903 44 H 5.408495 4.672903 8.125111 5.877463 5.188538 45 H 9.249202 9.498277 2.735440 10.614041 10.840229 46 H 7.330497 6.551090 2.673395 8.581729 7.912429 47 H 11.257772 11.134424 4.655195 12.619610 12.511549 48 H 9.761870 8.771608 4.633866 10.983988 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756589 8.826066 0.000000 24 C 7.934322 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217840 8.162787 0.000000 26 C 9.018187 3.022595 11.072160 1.401365 9.328246 27 C 8.099966 3.766753 9.714103 1.400856 7.980329 28 C 10.094467 4.404393 12.174933 2.421961 10.202356 29 C 9.280743 4.948086 10.948936 2.422024 8.981723 30 C 10.212183 5.203034 12.118497 2.791753 10.044082 31 C 11.474510 6.616787 13.395523 4.229700 11.163012 32 H 4.769771 4.230505 4.838549 5.697218 5.924846 33 H 3.245749 3.817191 6.102059 4.692271 3.888669 34 H 2.642764 4.444633 5.188139 5.971790 4.134688 35 H 6.321315 4.869949 5.694305 4.863360 6.510839 36 H 5.984567 5.798470 4.302634 6.375293 6.461715 37 H 6.875159 4.677858 5.930695 5.330838 7.535785 38 H 3.770889 5.622245 5.057094 5.622970 3.251049 39 H 4.680604 7.217165 3.372270 7.354246 4.238203 40 H 4.581329 8.524380 2.163054 9.986767 5.829425 41 H 5.641966 9.388799 2.141532 9.781214 5.300245 42 H 1.081185 6.861769 4.882258 8.273500 3.152428 43 H 7.557386 1.079922 9.796673 2.941688 8.488266 44 H 3.135850 8.551616 5.751296 8.774877 1.080504 45 H 9.162830 2.726981 11.317247 2.161991 9.694803 46 H 7.454569 4.031061 8.803278 2.146684 7.218556 47 H 10.968947 5.068212 13.169585 3.406310 11.139150 48 H 9.609885 5.890333 11.100704 3.406705 9.085849 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792504 4.971268 6.891892 6.215569 7.072691 34 H 7.002685 6.439329 8.235038 7.760592 8.567892 35 H 6.183728 4.662326 7.124151 5.845669 6.978160 36 H 7.651030 6.349319 8.708658 7.584843 8.678714 37 H 6.461466 5.534640 7.555087 6.775373 7.690722 38 H 6.961900 5.267010 7.824649 6.356939 7.560509 39 H 8.745051 6.945523 9.631518 8.025124 9.310912 40 H 11.157689 10.230726 12.393447 11.562695 12.577943 41 H 11.162468 9.422373 12.094531 10.502167 11.793661 42 H 9.287603 8.600512 10.443506 9.835983 10.691539 43 H 2.916135 4.304235 4.246811 5.302414 5.276918 44 H 9.947049 8.448424 10.720342 9.340862 10.442133 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398308 3.329252 0.000000 34 H 9.946577 2.562210 1.782545 0.000000 35 H 8.226743 3.061651 4.269413 4.699612 0.000000 36 H 9.963277 2.502437 4.747915 4.521916 1.777485 37 H 9.003323 2.488117 4.909123 4.831506 1.774753 38 H 8.740969 4.038715 2.567894 3.507069 3.450581 39 H 10.467901 4.300907 4.513771 4.670745 3.444589 40 H 13.942983 4.520700 6.127514 4.696287 6.453963 41 H 12.943880 5.785603 6.577217 6.217409 5.484790 42 H 12.000566 4.678433 3.636498 2.534680 6.707158 43 H 6.618988 5.166602 4.632102 5.206474 5.932547 44 H 11.472948 6.864986 4.778286 5.186482 7.124799 45 H 4.587357 6.825835 5.997065 7.006749 6.639156 46 H 4.600729 5.592525 4.467638 5.939420 3.821936 47 H 2.674336 8.951077 7.786630 9.075136 8.138876 48 H 2.673181 8.067934 6.701198 8.300460 6.074060 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095288 4.632515 2.390032 0.000000 40 H 4.975795 6.201098 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297649 42 H 6.205298 6.991504 4.582175 5.346291 4.212407 43 H 6.842732 5.655002 6.600568 8.272123 9.365272 44 H 7.148477 8.296886 3.768107 4.599092 6.604733 45 H 7.950787 6.661182 7.482013 9.248873 11.196671 46 H 5.533205 4.945305 4.345680 5.923617 9.468728 47 H 9.688949 8.460613 8.858932 10.691130 13.301305 48 H 7.840314 7.199104 6.449408 8.003739 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127945 0.000000 43 H 10.431174 7.512998 0.000000 44 H 5.503108 4.168857 9.340955 0.000000 45 H 11.600623 9.310489 2.267127 10.392911 0.000000 46 H 8.400484 8.022455 4.774026 7.655040 4.295394 47 H 13.147670 11.271199 4.702806 11.667632 2.461276 48 H 10.446551 10.255631 6.322286 9.330483 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731075120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003144 -0.000002014 2 9 0.000000507 -0.000002432 -0.000000163 3 9 -0.000000298 0.000001279 0.000000604 4 8 -0.000000295 0.000001406 0.000000657 5 7 0.000000108 -0.000001266 0.000003162 6 7 0.000000109 -0.000000200 -0.000001505 7 7 -0.000000265 0.000000321 0.000003905 8 7 -0.000000002 -0.000001302 0.000005190 9 7 -0.000000502 0.000002735 -0.000001082 10 6 -0.000000021 -0.000000001 0.000000254 11 6 0.000000234 -0.000000421 -0.000001521 12 6 0.000000237 -0.000001460 0.000001458 13 6 -0.000000079 0.000000352 0.000000401 14 6 -0.000000037 0.000001035 -0.000002717 15 6 0.000000289 -0.000001101 -0.000001678 16 6 0.000000165 -0.000000873 0.000000185 17 6 -0.000000452 0.000001930 0.000000614 18 6 0.000000417 -0.000001101 -0.000001648 19 6 0.000000098 -0.000000613 0.000000194 20 6 -0.000000524 0.000002260 0.000000738 21 6 0.000000054 -0.000001864 0.000003853 22 6 0.000000660 -0.000002763 -0.000001995 23 6 -0.000000213 0.000000980 0.000000557 24 6 0.000000100 -0.000000315 -0.000001601 25 6 -0.000000434 0.000000134 0.000005354 26 6 0.000000375 -0.000001056 -0.000001999 27 6 -0.000000157 0.000001278 -0.000001065 28 6 0.000000173 -0.000000286 -0.000001872 29 6 -0.000000373 0.000002037 -0.000000927 30 6 -0.000000233 0.000001246 -0.000001275 31 6 -0.000000308 0.000002118 -0.000001210 32 1 0.000000393 -0.000001427 -0.000001921 33 1 0.000000197 -0.000001428 0.000001589 34 1 0.000000446 -0.000002593 0.000001040 35 1 -0.000000252 0.000002007 -0.000002414 36 1 -0.000000150 0.000001473 -0.000002711 37 1 0.000000113 0.000000660 -0.000004032 38 1 -0.000000442 0.000001554 0.000001888 39 1 -0.000000634 0.000002923 0.000000810 40 1 0.000000326 -0.000001605 0.000000055 41 1 -0.000000758 0.000003490 0.000000990 42 1 0.000000415 -0.000003182 0.000003463 43 1 0.000000890 -0.000003740 -0.000002045 44 1 -0.000000578 0.000001007 0.000006238 45 1 0.000000622 -0.000002337 -0.000002359 46 1 -0.000000338 0.000001903 -0.000000762 47 1 0.000000313 -0.000000933 -0.000002154 48 1 -0.000000641 0.000003316 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000080 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 16 17 18 89 DE= -4.55D-12 DEPred=-4.73D-11 R= 9.61D-02 Trust test= 9.61D-02 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00041 0.00270 0.00391 0.00450 0.00593 Eigenvalues --- 0.00908 0.00950 0.01371 0.01492 0.01542 Eigenvalues --- 0.01601 0.01849 0.01962 0.02088 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02198 Eigenvalues --- 0.02202 0.02213 0.02219 0.02238 0.02258 Eigenvalues --- 0.02273 0.02282 0.02303 0.02309 0.02474 Eigenvalues --- 0.02504 0.02778 0.02832 0.02984 0.04091 Eigenvalues --- 0.04880 0.05130 0.05293 0.05636 0.05700 Eigenvalues --- 0.05734 0.05822 0.06743 0.07132 0.07300 Eigenvalues --- 0.07852 0.08484 0.08802 0.09246 0.12332 Eigenvalues --- 0.14160 0.14846 0.15134 0.15965 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16014 Eigenvalues --- 0.16030 0.16049 0.16104 0.16301 0.17260 Eigenvalues --- 0.17849 0.20170 0.20388 0.20790 0.22063 Eigenvalues --- 0.22457 0.22751 0.23068 0.23717 0.24089 Eigenvalues --- 0.24265 0.24531 0.24908 0.24998 0.25133 Eigenvalues --- 0.25454 0.25977 0.26545 0.27056 0.28019 Eigenvalues --- 0.28481 0.29271 0.29977 0.30944 0.31575 Eigenvalues --- 0.32533 0.33695 0.34099 0.34254 0.34558 Eigenvalues --- 0.34574 0.34659 0.34985 0.35039 0.35213 Eigenvalues --- 0.35461 0.35483 0.35541 0.35627 0.35671 Eigenvalues --- 0.35701 0.35857 0.35933 0.36359 0.36612 Eigenvalues --- 0.37116 0.40167 0.41035 0.42123 0.42797 Eigenvalues --- 0.42917 0.43434 0.44444 0.46031 0.46214 Eigenvalues --- 0.46552 0.46811 0.47299 0.47541 0.47681 Eigenvalues --- 0.48160 0.49562 0.50142 0.50984 0.52332 Eigenvalues --- 0.52935 0.53400 0.55341 0.56539 0.60584 Eigenvalues --- 0.63481 0.66149 1.30473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.82720543D-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: 0.54235 0.45765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? 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=-1.686016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550698 2.613053 2 9 0 -3.555458 -0.924285 1.740454 3 9 0 -6.938799 -0.986714 -1.491133 4 8 0 -0.783504 0.306810 -1.221870 5 7 0 -2.203784 2.004651 0.784479 6 7 0 1.569205 -1.036958 0.238669 7 7 0 -1.994667 2.742603 -0.325316 8 7 0 -3.829728 3.466291 0.764796 9 7 0 8.696818 0.780405 -1.731145 10 6 0 -1.506663 -0.179499 -0.116715 11 6 0 -0.867567 -1.537869 0.290951 12 6 0 -1.387737 0.834063 1.046903 13 6 0 -2.976276 -0.397514 -0.489788 14 6 0 -0.783454 -2.491131 -0.903802 15 6 0 0.498720 -1.349542 0.899595 16 6 0 -3.934628 -0.764332 0.453199 17 6 0 -3.420328 -0.237592 -1.803041 18 6 0 2.669098 -0.932660 1.066651 19 6 0 -5.270063 -0.968428 0.152991 20 6 0 -4.752099 -0.433371 -2.158060 21 6 0 -3.306611 2.438583 1.412922 22 6 0 2.416191 -1.173736 2.389665 23 6 0 -5.651864 -0.795519 -1.168831 24 6 0 3.973883 -0.574163 0.479468 25 6 0 -2.993497 3.608020 -0.292597 26 6 0 5.158066 -0.666406 1.223124 27 6 0 4.034252 -0.131985 -0.848400 28 6 0 6.375320 -0.316872 0.660573 29 6 0 5.247061 0.218557 -1.422324 30 6 0 6.420957 0.127788 -0.666387 31 6 0 7.681617 0.489273 -1.256095 32 1 0 -1.519498 -1.969441 1.057609 33 1 0 -0.343405 1.144274 1.131732 34 1 0 -1.718785 0.407361 1.993564 35 1 0 -0.125091 -2.073244 -1.666094 36 1 0 -1.773498 -2.650973 -1.336798 37 1 0 -0.383534 -3.455385 -0.583208 38 1 0 -1.026489 1.241690 -1.341724 39 1 0 -2.695111 0.039258 -2.559142 40 1 0 -5.980299 -1.248893 0.920519 41 1 0 -5.093702 -0.310240 -3.178586 42 1 0 -3.674669 1.985524 2.322994 43 1 0 3.095483 -1.143387 3.228637 44 1 0 -3.115057 4.364799 -1.054173 45 1 0 5.135338 -1.024976 2.246385 46 1 0 3.117384 -0.064799 -1.421902 47 1 0 7.289533 -0.391451 1.238433 48 1 0 5.290725 0.562928 -2.449455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975464 3.364458 6.045415 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876959 7 N 5.885796 4.488824 6.301696 2.864230 1.349055 8 N 7.044982 4.506028 5.880883 4.817535 2.186429 9 N 9.345261 12.848200 15.736989 9.505796 11.253900 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569775 2.876076 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138974 6.363686 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219565 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260925 9.942679 4.323665 5.696700 19 C 6.536531 2.337062 2.342682 4.862683 4.317412 20 C 7.373674 4.107476 2.352155 4.144160 4.593081 21 C 5.820157 3.387932 5.775724 4.225240 1.341441 22 C 1.715290 6.012013 10.129729 5.047104 5.832918 23 C 7.480435 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642228 11.096851 5.128684 6.701260 25 C 7.009101 4.999088 6.173610 4.079902 2.086752 26 C 4.698521 8.732677 12.401771 6.498262 7.843710 27 C 4.972871 8.058139 11.025040 4.852092 6.792981 28 C 6.073786 10.007769 13.503491 7.428414 8.888523 29 C 6.290300 9.423036 12.245513 6.034541 7.973406 30 C 6.755978 10.316424 13.431507 7.228061 8.945042 31 C 8.189679 11.715345 14.696609 8.467156 10.206932 32 H 2.789426 2.388255 6.068827 3.304396 4.041813 33 H 3.266476 3.868690 7.410786 2.536626 2.078904 34 H 3.217344 2.282698 6.429238 3.350206 2.061176 35 H 4.400417 4.969114 6.902012 2.509083 5.191868 36 H 4.818658 3.953014 5.428988 3.121183 5.134179 37 H 3.891862 4.676214 7.063296 3.836923 5.915731 38 H 5.159595 4.537285 6.320088 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348217 3.909472 40 H 6.953985 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423674 42 H 5.677667 2.969941 5.834064 4.872677 2.128591 43 H 2.451438 6.818923 11.089977 6.079196 6.630707 44 H 7.964972 5.998192 6.591709 4.683112 3.127517 45 H 4.424201 8.706092 12.639434 6.988214 8.073321 46 H 4.904725 7.434113 10.098591 3.923651 6.120912 47 H 6.774718 10.869672 14.500010 8.468447 9.801553 48 H 7.116438 9.900611 12.364506 6.202324 8.288821 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960585 13.052129 0.000000 10 C 3.212865 2.969906 4.411969 10.374914 0.000000 11 C 2.488273 4.469069 5.834427 10.046926 1.555573 12 C 3.591304 2.427730 3.601601 10.460338 1.547726 13 C 4.647681 3.294078 4.151066 11.797864 1.531821 14 C 2.992468 5.403116 6.896005 10.062952 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514755 4.082662 4.243379 12.911662 2.561610 17 C 5.450046 3.619081 4.525500 12.160046 2.551310 18 C 1.380651 6.098839 7.853447 6.862628 4.405065 19 C 6.840148 4.972801 4.702723 14.201484 3.854650 20 C 6.787305 4.587940 4.959961 13.510325 3.842446 21 C 6.101789 2.198885 1.322839 12.518667 3.526181 22 C 2.315790 6.493420 7.948683 7.761831 4.760172 23 C 7.360923 5.157996 5.022163 14.445913 4.320777 24 C 2.460618 6.875479 8.792214 5.387743 5.526987 25 C 6.532711 1.321998 1.355526 12.113146 4.072702 26 C 3.739838 8.073450 9.903014 4.831535 6.815488 27 C 2.842033 6.699607 8.797282 4.832310 5.589218 28 C 4.878039 8.965993 10.884217 3.509087 7.921408 29 C 4.226327 7.747055 9.885311 3.508827 6.890273 30 C 5.071021 8.819088 10.875221 2.595990 7.952592 31 C 6.474973 9.978693 12.060584 1.158044 9.282776 32 H 3.328705 4.933724 5.913551 10.941294 2.140817 33 H 3.035360 2.721086 4.204861 9.489684 2.159667 34 H 3.997073 3.302526 3.914461 11.067855 2.200609 35 H 2.751844 5.337170 7.093660 9.272196 2.809909 36 H 4.032469 5.492056 6.787172 11.025307 2.769114 37 H 3.215193 6.409159 7.848756 10.085261 3.494348 38 H 3.798355 2.055042 4.152641 9.742029 1.936747 39 H 5.212521 3.576126 4.907186 11.446001 2.725016 40 H 7.583195 5.776627 5.184802 15.052147 4.715175 41 H 7.523302 5.202406 5.604470 13.909099 4.717944 42 H 6.401408 3.226317 2.155155 13.074481 3.916600 43 H 3.358685 7.324010 8.676301 7.724983 5.770634 44 H 7.265860 2.101910 2.150981 12.362304 4.910845 45 H 4.092478 8.464353 10.136025 5.635981 7.100370 46 H 2.469706 5.934397 8.093986 5.651556 4.806088 47 H 5.842805 9.922902 11.778985 3.488853 8.902496 48 H 4.861621 7.895561 10.096712 3.487799 7.224774 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840988 4.494031 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880403 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829367 20 C 4.723046 4.816338 2.436794 4.643025 6.144894 21 C 4.797908 2.527950 3.431162 6.002967 5.393880 22 C 3.914111 4.506011 6.162181 4.777048 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572437 7.019642 5.312293 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159273 6.717886 8.317085 6.569254 4.720260 27 C 5.225175 5.824378 7.024714 5.364599 4.127701 28 C 7.354377 7.857413 9.422429 7.643475 5.971429 29 C 6.588552 7.106087 8.298942 6.631620 5.513346 30 C 7.537472 8.025577 9.413560 7.669331 6.301404 31 C 8.921389 9.363538 10.722141 8.981333 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033283 35 H 2.160537 4.172177 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750234 39 H 3.735007 3.917206 2.133553 3.577352 4.908379 40 H 5.159447 5.044433 3.426071 5.646105 6.479834 41 H 5.604015 5.735710 3.423558 5.339398 6.999064 42 H 4.941996 2.860827 3.752115 6.229910 5.528644 43 H 4.948876 5.363724 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797647 7.243119 7.037776 45 H 6.334165 6.888054 8.583626 6.863337 4.839154 46 H 4.580789 5.215272 6.173510 4.622992 3.727910 47 H 8.291579 8.765477 10.410266 8.612256 6.866432 48 H 7.060292 7.543201 8.550208 6.972228 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185363 6.869809 4.129200 4.805150 22 C 6.652099 7.247076 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745804 1.475049 9.258109 9.116970 25 C 4.534247 4.153595 7.384465 5.130806 4.785966 26 C 9.125758 9.106613 2.508055 10.487244 10.473686 27 C 8.099202 7.516199 2.484381 9.395355 8.888532 28 C 10.321737 10.101009 3.778912 11.674635 11.479447 29 C 9.422690 8.687730 3.763800 10.700489 10.047364 30 C 10.454066 9.913443 4.266663 11.770854 11.286149 31 C 11.808063 11.139149 5.704593 13.109402 12.500484 32 H 2.765945 3.846528 4.315013 3.985862 4.811419 33 H 4.123114 4.471006 3.659654 5.449165 5.722611 34 H 2.942031 4.210157 4.680635 4.229903 5.209972 35 H 4.551618 3.774514 4.071403 5.567803 4.933601 36 H 3.381418 2.958689 5.335338 4.156489 3.803195 37 H 4.574514 4.589586 4.290075 5.532188 5.540495 38 H 3.962719 2.851587 4.917869 5.012655 4.165622 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335479 4.693730 7.094898 3.997503 5.204974 43 H 7.567642 8.282152 2.213683 8.914739 9.544903 44 H 5.408498 4.672901 8.125111 5.877466 5.188536 45 H 9.249202 9.498276 2.735440 10.614041 10.840228 46 H 7.330500 6.551091 2.673395 8.581731 7.912429 47 H 11.257772 11.134422 4.655195 12.619610 12.511548 48 H 9.761873 8.771608 4.633866 10.983989 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756583 8.826067 0.000000 24 C 7.934329 2.536680 9.768362 0.000000 25 C 2.091511 7.702236 5.217840 8.162789 0.000000 26 C 9.018189 3.022595 11.072159 1.401365 9.328243 27 C 8.099979 3.766753 9.714103 1.400856 7.980339 28 C 10.094470 4.404392 12.174932 2.421961 10.202354 29 C 9.280756 4.948087 10.948935 2.422024 8.981734 30 C 10.212192 5.203034 12.118496 2.791753 10.044086 31 C 11.474520 6.616787 13.395522 4.229700 11.163018 32 H 4.769769 4.230505 4.838551 5.697218 5.924846 33 H 3.245750 3.817190 6.102059 4.692276 3.888669 34 H 2.642764 4.444636 5.188137 5.971796 4.134688 35 H 6.321312 4.869950 5.694302 4.863360 6.510837 36 H 5.984562 5.798470 4.302632 6.375293 6.461714 37 H 6.875156 4.677859 5.930694 5.330836 7.535784 38 H 3.770886 5.622241 5.057095 5.622969 3.251047 39 H 4.680596 7.217164 3.372270 7.354245 4.238198 40 H 4.581327 8.524382 2.163054 9.986768 5.829429 41 H 5.641957 9.388799 2.141532 9.781213 5.300241 42 H 1.081185 6.861775 4.882248 8.273509 3.152428 43 H 7.557390 1.079922 9.796674 2.941689 8.488265 44 H 3.135850 8.551614 5.751297 8.774878 1.080504 45 H 9.162827 2.726980 11.317247 2.161991 9.694795 46 H 7.454586 4.031062 8.803278 2.146684 7.218573 47 H 10.968948 5.068211 13.169584 3.406310 11.139144 48 H 9.609902 5.890334 11.100704 3.406705 9.085865 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531516 8.391743 33 H 5.792504 4.971281 6.891893 6.215582 7.072698 34 H 7.002688 6.439339 8.235042 7.760603 8.567900 35 H 6.183731 4.662321 7.124153 5.845664 6.978158 36 H 7.651032 6.349314 8.708660 7.584838 8.678713 37 H 6.461469 5.534632 7.555089 6.775365 7.690718 38 H 6.961896 5.267015 7.824646 6.356943 7.560510 39 H 8.745050 6.945523 9.631516 8.025123 9.310910 40 H 11.157690 10.230727 12.393447 11.562696 12.577943 41 H 11.162467 9.422371 12.094530 10.502165 11.793659 42 H 9.287608 8.600526 10.443512 9.835998 10.691550 43 H 2.916134 4.304236 4.246811 5.302416 5.276919 44 H 9.947043 8.448434 10.720338 9.340872 10.442136 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398316 3.329250 0.000000 34 H 9.946585 2.562208 1.782545 0.000000 35 H 8.226741 3.061651 4.269415 4.699613 0.000000 36 H 9.963275 2.502437 4.747916 4.521915 1.777485 37 H 9.003320 2.488117 4.909123 4.831507 1.774753 38 H 8.740971 4.038715 2.567894 3.507068 3.450582 39 H 10.467900 4.300910 4.513771 4.670743 3.444590 40 H 13.942984 4.520700 6.127514 4.696286 6.453958 41 H 12.943877 5.785606 6.577216 6.217408 5.484789 42 H 12.000578 4.678430 3.636500 2.534681 6.707155 43 H 6.618989 5.166602 4.632100 5.206477 5.932547 44 H 11.472952 6.864986 4.778286 5.186482 7.124798 45 H 4.587357 6.825837 5.997059 7.006748 6.639162 46 H 4.600729 5.592523 4.467657 5.939434 3.821927 47 H 2.674336 8.951077 7.786628 9.075138 8.138879 48 H 2.673181 8.067932 6.701215 8.300473 6.074053 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801172 0.000000 39 H 3.095293 4.632519 2.390031 0.000000 40 H 4.975789 6.201095 5.988404 4.955787 0.000000 41 H 4.460378 6.230057 4.724910 2.501819 4.297649 42 H 6.205291 6.991500 4.582173 5.346282 4.212401 43 H 6.842733 5.655003 6.600564 8.272123 9.365274 44 H 7.148477 8.296885 3.768105 4.599086 6.604738 45 H 7.950792 6.661189 7.482006 9.248871 11.196671 46 H 5.533197 4.945292 4.345690 5.923617 9.468730 47 H 9.688952 8.460617 8.858927 10.691128 13.301305 48 H 7.840307 7.199093 6.449417 8.003739 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127934 0.000000 43 H 10.431174 7.513005 0.000000 44 H 5.503105 4.168857 9.340952 0.000000 45 H 11.600622 9.310489 2.267123 10.392900 0.000000 46 H 8.400483 8.022472 4.774028 7.655056 4.295394 47 H 13.147668 11.271203 4.702805 11.667625 2.461275 48 H 10.446549 10.255649 6.322288 9.330499 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731262383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3439 3141. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000775 -0.000003174 -0.000001941 2 9 0.000000481 -0.000002402 -0.000000153 3 9 -0.000000301 0.000001278 0.000000614 4 8 -0.000000350 0.000001409 0.000000688 5 7 0.000000008 -0.000001107 0.000003067 6 7 0.000000129 -0.000000198 -0.000001580 7 7 -0.000000326 0.000000151 0.000003962 8 7 -0.000000076 -0.000001197 0.000005333 9 7 -0.000000469 0.000002766 -0.000001090 10 6 -0.000000010 -0.000000008 0.000000267 11 6 0.000000157 -0.000000456 -0.000001567 12 6 0.000000169 -0.000001381 0.000001476 13 6 -0.000000122 0.000000355 0.000000343 14 6 -0.000000039 0.000001025 -0.000002759 15 6 0.000000349 -0.000001061 -0.000001691 16 6 0.000000198 -0.000000865 0.000000123 17 6 -0.000000412 0.000001921 0.000000698 18 6 0.000000273 -0.000001139 -0.000001709 19 6 0.000000120 -0.000000600 0.000000242 20 6 -0.000000476 0.000002262 0.000000751 21 6 0.000000225 -0.000002059 0.000003945 22 6 0.000000685 -0.000002770 -0.000001885 23 6 -0.000000249 0.000000978 0.000000518 24 6 0.000000164 -0.000000301 -0.000001583 25 6 -0.000000332 0.000000114 0.000005220 26 6 0.000000366 -0.000001157 -0.000001967 27 6 -0.000000213 0.000001331 -0.000001052 28 6 0.000000206 -0.000000354 -0.000001871 29 6 -0.000000352 0.000002139 -0.000000908 30 6 -0.000000152 0.000001287 -0.000001324 31 6 -0.000000397 0.000002069 -0.000001175 32 1 0.000000420 -0.000001430 -0.000001943 33 1 0.000000188 -0.000001430 0.000001592 34 1 0.000000465 -0.000002590 0.000001016 35 1 -0.000000255 0.000002008 -0.000002395 36 1 -0.000000121 0.000001481 -0.000002691 37 1 0.000000119 0.000000664 -0.000004022 38 1 -0.000000413 0.000001540 0.000001869 39 1 -0.000000637 0.000002886 0.000000822 40 1 0.000000313 -0.000001593 0.000000055 41 1 -0.000000768 0.000003473 0.000000980 42 1 0.000000431 -0.000003118 0.000003432 43 1 0.000000875 -0.000003737 -0.000002057 44 1 -0.000000596 0.000001035 0.000006204 45 1 0.000000630 -0.000002395 -0.000002437 46 1 -0.000000358 0.000001964 -0.000000734 47 1 0.000000331 -0.000001001 -0.000002185 48 1 -0.000000652 0.000003387 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001707 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 0.000000032 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 16 17 18 90 DE= 6.37D-12 DEPred=-1.69D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00254 0.00346 0.00442 0.00567 Eigenvalues --- 0.00905 0.00940 0.01261 0.01477 0.01502 Eigenvalues --- 0.01605 0.01847 0.01956 0.02090 0.02112 Eigenvalues --- 0.02148 0.02154 0.02184 0.02189 0.02197 Eigenvalues --- 0.02203 0.02213 0.02219 0.02238 0.02258 Eigenvalues --- 0.02273 0.02282 0.02299 0.02309 0.02464 Eigenvalues --- 0.02503 0.02748 0.02797 0.02937 0.04092 Eigenvalues --- 0.04878 0.05110 0.05286 0.05636 0.05703 Eigenvalues --- 0.05731 0.05825 0.06701 0.06981 0.06986 Eigenvalues --- 0.07748 0.08355 0.08798 0.09216 0.11986 Eigenvalues --- 0.13451 0.14882 0.15225 0.15961 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16010 0.16012 Eigenvalues --- 0.16027 0.16051 0.16103 0.16282 0.17257 Eigenvalues --- 0.17466 0.19540 0.20463 0.21125 0.22064 Eigenvalues --- 0.22431 0.22752 0.23087 0.23736 0.24015 Eigenvalues --- 0.24247 0.24515 0.24895 0.24998 0.25113 Eigenvalues --- 0.25360 0.25968 0.26518 0.26937 0.27955 Eigenvalues --- 0.28301 0.29246 0.29976 0.30962 0.31433 Eigenvalues --- 0.32484 0.33686 0.34079 0.34268 0.34543 Eigenvalues --- 0.34572 0.34677 0.34983 0.35036 0.35126 Eigenvalues --- 0.35433 0.35483 0.35506 0.35615 0.35663 Eigenvalues --- 0.35695 0.35857 0.35933 0.36372 0.36597 Eigenvalues --- 0.36938 0.40032 0.40350 0.42123 0.42454 Eigenvalues --- 0.42889 0.43410 0.44400 0.45856 0.46063 Eigenvalues --- 0.46569 0.46759 0.47269 0.47556 0.47683 Eigenvalues --- 0.48132 0.49389 0.49694 0.50810 0.52384 Eigenvalues --- 0.52935 0.53312 0.55334 0.56542 0.60444 Eigenvalues --- 0.63431 0.66045 1.30473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.06259318D-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: 0.74546 0.25454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 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1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 -0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 -0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 -0.00000 -0.00000 0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 -0.00000 -0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 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0.00000 0.00000 0.00000 -0.00407 D25 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 -0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 -0.00000 -0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92873 D31 1.22458 0.00000 0.00000 0.00000 0.00000 1.22458 D32 -3.00909 0.00000 0.00000 0.00000 0.00000 -3.00909 D33 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D34 -0.84151 0.00000 0.00000 0.00000 0.00000 -0.84150 D35 1.20801 0.00000 0.00000 0.00000 0.00000 1.20801 D36 1.16520 0.00000 0.00000 0.00000 0.00000 1.16521 D37 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96466 D38 -0.91515 0.00000 0.00000 0.00000 0.00000 -0.91515 D39 1.29056 0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 0.00000 0.00000 0.00000 0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 -0.00000 0.00000 0.00000 0.00000 -2.94488 D43 1.25788 -0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85338 -0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 0.00000 0.00000 0.00000 0.00000 1.25940 D48 -3.04263 0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00000 0.00000 0.10022 D50 1.18224 0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95810 0.00000 0.00000 0.00000 0.00000 -1.95809 D52 -0.93657 -0.00000 0.00000 0.00000 0.00000 -0.93657 D53 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08735 0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06298 -0.00000 0.00000 -0.00000 0.00000 -1.06298 D58 3.11906 -0.00000 0.00000 -0.00000 0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 0.00000 1.02673 D60 -3.12884 0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 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0.00000 0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95708 0.00000 0.00000 -0.00000 0.00000 -2.95708 D90 0.18458 0.00000 0.00000 -0.00000 0.00000 0.18458 D91 0.19268 0.00000 0.00000 -0.00000 0.00000 0.19268 D92 -2.94885 0.00000 0.00000 -0.00000 0.00000 -2.94884 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12436 0.00000 -0.00000 0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.533147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550703 2.613050 2 9 0 -3.555457 -0.924277 1.740456 3 9 0 -6.938802 -0.986712 -1.491126 4 8 0 -0.783506 0.306806 -1.221876 5 7 0 -2.203780 2.004650 0.784475 6 7 0 1.569204 -1.036960 0.238667 7 7 0 -1.994669 2.742599 -0.325323 8 7 0 -3.829717 3.466298 0.764803 9 7 0 8.696817 0.780415 -1.731138 10 6 0 -1.506664 -0.179501 -0.116719 11 6 0 -0.867568 -1.537872 0.290947 12 6 0 -1.387733 0.834061 1.046897 13 6 0 -2.976277 -0.397515 -0.489789 14 6 0 -0.783454 -2.491134 -0.903806 15 6 0 0.498719 -1.349545 0.899591 16 6 0 -3.934628 -0.764328 0.453201 17 6 0 -3.420330 -0.237598 -1.803042 18 6 0 2.669096 -0.932663 1.066651 19 6 0 -5.270064 -0.968423 0.152996 20 6 0 -4.752102 -0.433376 -2.158058 21 6 0 -3.306599 2.438589 1.412927 22 6 0 2.416189 -1.173739 2.389664 23 6 0 -5.651867 -0.795519 -1.168827 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993495 3.608020 -0.292598 26 6 0 5.158064 -0.666406 1.223126 27 6 0 4.034251 -0.131983 -0.848399 28 6 0 6.375318 -0.316869 0.660577 29 6 0 5.247060 0.218561 -1.422321 30 6 0 6.420955 0.127793 -0.666383 31 6 0 7.681615 0.489280 -1.256089 32 1 0 -1.519500 -1.969444 1.057604 33 1 0 -0.343401 1.144271 1.131723 34 1 0 -1.718779 0.407360 1.993560 35 1 0 -0.125091 -2.073246 -1.666098 36 1 0 -1.773498 -2.650975 -1.336803 37 1 0 -0.383535 -3.455388 -0.583213 38 1 0 -1.026491 1.241685 -1.341731 39 1 0 -2.695114 0.039248 -2.559145 40 1 0 -5.980299 -1.248884 0.920526 41 1 0 -5.093707 -0.310248 -3.178585 42 1 0 -3.674652 1.985534 2.323003 43 1 0 3.095480 -1.143390 3.228636 44 1 0 -3.115058 4.364798 -1.054174 45 1 0 5.135336 -1.024978 2.246386 46 1 0 3.117383 -0.064797 -1.421901 47 1 0 7.289531 -0.391449 1.238437 48 1 0 5.290724 0.562934 -2.449451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975463 3.364452 6.045415 2.987524 0.000000 6 N 2.561247 5.341368 8.682216 3.078009 4.876956 7 N 5.885798 4.488817 6.301691 2.864230 1.349055 8 N 7.044978 4.506025 5.880895 4.817540 2.186429 9 N 9.345261 12.848196 15.736992 9.505797 11.253891 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114856 6.351335 2.387160 3.818179 12 C 3.569774 2.876074 6.369549 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138981 6.363689 2.815960 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260922 9.942678 4.323667 5.696696 19 C 6.536527 2.337062 2.342682 4.862683 4.317410 20 C 7.373671 4.107476 2.352155 4.144160 4.593084 21 C 5.820152 3.387930 5.775735 4.225244 1.341441 22 C 1.715290 6.012009 10.129727 5.047106 5.832914 23 C 7.480431 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642226 11.096852 5.128686 6.701254 25 C 7.009101 4.999082 6.173612 4.079905 2.086752 26 C 4.698521 8.732673 12.401772 6.498264 7.843704 27 C 4.972871 8.058136 11.025042 4.852092 6.792975 28 C 6.073786 10.007765 13.503492 7.428415 8.888516 29 C 6.290300 9.423033 12.245516 6.034542 7.973398 30 C 6.755978 10.316420 13.431509 7.228062 8.945034 31 C 8.189679 11.715341 14.696612 8.467157 10.206923 32 H 2.789426 2.388259 6.068824 3.304396 4.041814 33 H 3.266478 3.868689 7.410786 2.536626 2.078904 34 H 3.217339 2.282697 6.429239 3.350206 2.061176 35 H 4.400417 4.969120 6.902017 2.509081 5.191868 36 H 4.818658 3.953023 5.428992 3.121180 5.134181 37 H 3.891862 4.676221 7.063299 3.836921 5.915731 38 H 5.159598 4.537283 6.320087 0.973348 2.547328 39 H 6.418896 4.489447 4.494679 2.348216 3.909477 40 H 6.953981 2.580216 2.608357 5.832385 4.986591 41 H 8.325984 5.190396 2.590270 4.773604 5.423677 42 H 5.677659 2.969944 5.834082 4.872681 2.128590 43 H 2.451438 6.818918 11.089974 6.079199 6.630703 44 H 7.964973 5.998185 6.591708 4.683115 3.127517 45 H 4.424201 8.706089 12.639433 6.988217 8.073317 46 H 4.904725 7.434111 10.098593 3.923651 6.120906 47 H 6.774718 10.869668 14.500011 8.468449 9.801547 48 H 7.116438 9.900608 12.364510 6.202324 8.288813 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960582 13.052116 0.000000 10 C 3.212864 2.969905 4.411973 10.374912 0.000000 11 C 2.488273 4.469069 5.834431 10.046926 1.555573 12 C 3.591300 2.427730 3.601601 10.460330 1.547726 13 C 4.647681 3.294074 4.151073 11.797864 1.531821 14 C 2.992468 5.403114 6.896011 10.062954 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534452 16 C 5.514755 4.082656 4.243382 12.911661 2.561610 17 C 5.450046 3.619080 4.525513 12.160048 2.551309 18 C 1.380651 6.098839 7.853441 6.862629 4.405064 19 C 6.840148 4.972794 4.702728 14.201484 3.854650 20 C 6.787306 4.587938 4.959977 13.510329 3.842446 21 C 6.101785 2.198885 1.322839 12.518653 3.526185 22 C 2.315790 6.493421 7.948676 7.761831 4.760172 23 C 7.360923 5.157991 5.022174 14.445916 4.320777 24 C 2.460618 6.875478 8.792206 5.387743 5.526986 25 C 6.532710 1.321998 1.355526 12.113139 4.072704 26 C 3.739838 8.073450 9.903005 4.831535 6.815487 27 C 2.842033 6.699605 8.797274 4.832310 5.589217 28 C 4.878039 8.965992 10.884206 3.509087 7.921407 29 C 4.226327 7.747052 9.885302 3.508827 6.890271 30 C 5.071021 8.819085 10.875210 2.595990 7.952591 31 C 6.474973 9.978690 12.060573 1.158044 9.282774 32 H 3.328705 4.933723 5.913554 10.941295 2.140817 33 H 3.035355 2.721088 4.204859 9.489673 2.159667 34 H 3.997067 3.302526 3.914461 11.067845 2.200609 35 H 2.751845 5.337168 7.093665 9.272198 2.809909 36 H 4.032469 5.492054 6.787180 11.025309 2.769114 37 H 3.215193 6.409157 7.848761 10.085264 3.494348 38 H 3.798357 2.055042 4.152646 9.742029 1.936747 39 H 5.212522 3.576128 4.907201 11.446005 2.725015 40 H 7.583195 5.776619 5.184804 15.052146 4.715175 41 H 7.523304 5.202405 5.604488 13.909105 4.717944 42 H 6.401402 3.226317 2.155155 13.074464 3.916605 43 H 3.358685 7.324011 8.676292 7.724983 5.770633 44 H 7.265861 2.101910 2.150981 12.362300 4.910846 45 H 4.092478 8.464354 10.136015 5.635981 7.100370 46 H 2.469706 5.934394 8.093980 5.651556 4.806086 47 H 5.842805 9.922901 11.778973 3.488853 8.902495 48 H 4.861621 7.895557 10.096703 3.487799 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840993 4.494031 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424880 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854395 5.829367 20 C 4.723044 4.816339 2.436794 4.643025 6.144893 21 C 4.797911 2.527950 3.431170 6.002973 5.393878 22 C 3.914111 4.506007 6.162180 4.777049 2.434731 23 C 5.056831 5.074229 2.788956 5.162052 6.512680 24 C 4.940031 5.572431 7.019642 5.312295 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180155 26 C 6.159273 6.717880 8.317084 6.569255 4.720260 27 C 5.225175 5.824371 7.024714 5.364601 4.127700 28 C 7.354377 7.857407 9.422429 7.643477 5.971429 29 C 6.588552 7.106079 8.298943 6.631622 5.513346 30 C 7.537472 8.025569 9.413560 7.669333 6.301404 31 C 8.921389 9.363530 10.722140 8.981335 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033279 35 H 2.160537 4.172175 3.510134 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735004 3.917207 2.133553 3.577348 4.908378 40 H 5.159448 5.044432 3.426071 5.646111 6.479834 41 H 5.604013 5.735711 3.423558 5.339396 6.999063 42 H 4.942000 2.860827 3.752126 6.229918 5.528641 43 H 4.948876 5.363720 7.158858 5.825772 3.494298 44 H 6.457714 4.456933 4.797647 7.243120 7.037777 45 H 6.334165 6.888049 8.583625 6.863337 4.839154 46 H 4.580789 5.215265 6.173511 4.622993 3.727909 47 H 8.291579 8.765470 10.410265 8.612257 6.866432 48 H 7.060292 7.543193 8.550208 6.972230 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402084 4.185376 6.869802 4.129207 4.805164 22 C 6.652096 7.247075 1.368373 8.007704 8.521403 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745806 1.475049 9.258108 9.116972 25 C 4.534244 4.153602 7.384463 5.130804 4.785971 26 C 9.125757 9.106614 2.508055 10.487243 10.473687 27 C 8.099201 7.516201 2.484381 9.395355 8.888535 28 C 10.321735 10.101011 3.778912 11.674634 11.479449 29 C 9.422689 8.687732 3.763800 10.700489 10.047367 30 C 10.454064 9.913446 4.266664 11.770854 11.286152 31 C 11.808062 11.139152 5.704594 13.109402 12.500487 32 H 2.765946 3.846524 4.315013 3.985862 4.811415 33 H 4.123113 4.471007 3.659648 5.449165 5.722612 34 H 2.942031 4.210159 4.680627 4.229903 5.209973 35 H 4.551623 3.774515 4.071403 5.567808 4.933603 36 H 3.381425 2.958686 5.335338 4.156496 3.803195 37 H 4.574519 4.589584 4.290076 5.532193 5.540494 38 H 3.962718 2.851588 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335489 4.693745 7.094888 3.997516 5.204991 43 H 7.567638 8.282151 2.213683 8.914735 9.544901 44 H 5.408494 4.672905 8.125111 5.877462 5.188540 45 H 9.249200 9.498276 2.735440 10.614039 10.840229 46 H 7.330499 6.551094 2.673395 8.581732 7.912432 47 H 11.257770 11.134424 4.655195 12.619608 12.511550 48 H 9.761872 8.771611 4.633866 10.983990 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756594 8.826065 0.000000 24 C 7.934319 2.536680 9.768363 0.000000 25 C 2.091511 7.702235 5.217841 8.162786 0.000000 26 C 9.018178 3.022595 11.072159 1.401365 9.328239 27 C 8.099970 3.766753 9.714104 1.400856 7.980335 28 C 10.094458 4.404392 12.174933 2.421961 10.202350 29 C 9.280746 4.948087 10.948937 2.422024 8.981729 30 C 10.212180 5.203034 12.118498 2.791753 10.044081 31 C 11.474507 6.616787 13.395524 4.229700 11.163012 32 H 4.769773 4.230505 4.838549 5.697218 5.924847 33 H 3.245748 3.817187 6.102059 4.692268 3.888669 34 H 2.642764 4.444629 5.188139 5.971788 4.134688 35 H 6.321317 4.869951 5.694306 4.863361 6.510839 36 H 5.984570 5.798471 4.302636 6.375294 6.461716 37 H 6.875161 4.677860 5.930697 5.330838 7.535786 38 H 3.770890 5.622244 5.057094 5.622971 3.251050 39 H 4.680610 7.217164 3.372270 7.354247 4.238207 40 H 4.581331 8.524378 2.163054 9.986766 5.829424 41 H 5.641972 9.388799 2.141532 9.781215 5.300249 42 H 1.081185 6.861762 4.882265 8.273496 3.152428 43 H 7.557379 1.079922 9.796671 2.941688 8.488262 44 H 3.135850 8.551614 5.751297 8.774877 1.080504 45 H 9.162816 2.726980 11.317246 2.161991 9.694792 46 H 7.454579 4.031061 8.803280 2.146684 7.218569 47 H 10.968935 5.068212 13.169585 3.406310 11.139140 48 H 9.609892 5.890333 11.100707 3.406705 9.085860 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152500 8.075690 7.531516 8.391744 33 H 5.792497 4.971271 6.891885 6.215572 7.072689 34 H 7.002679 6.439330 8.235032 7.760593 8.567889 35 H 6.183732 4.662323 7.124155 5.845666 6.978160 36 H 7.651033 6.349316 8.708661 7.584840 8.678715 37 H 6.461471 5.534634 7.555091 6.775368 7.690721 38 H 6.961898 5.267015 7.824647 6.356943 7.560510 39 H 8.745052 6.945526 9.631519 8.025127 9.310914 40 H 11.157687 10.230727 12.393446 11.562696 12.577942 41 H 11.162469 9.422375 12.094533 10.502170 11.793663 42 H 9.287593 8.600514 10.443496 9.835984 10.691535 43 H 2.916134 4.304236 4.246811 5.302416 5.276918 44 H 9.947042 8.448432 10.720336 9.340869 10.442133 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398306 3.329253 0.000000 34 H 9.946574 2.562210 1.782545 0.000000 35 H 8.226743 3.061651 4.269412 4.699611 0.000000 36 H 9.963277 2.502437 4.747915 4.521917 1.777485 37 H 9.003323 2.488117 4.909122 4.831506 1.774753 38 H 8.740970 4.038715 2.567894 3.507069 3.450580 39 H 10.467903 4.300905 4.513772 4.670745 3.444588 40 H 13.942983 4.520700 6.127514 4.696286 6.453965 41 H 12.943882 5.785602 6.577217 6.217410 5.484790 42 H 12.000561 4.678436 3.636496 2.534680 6.707161 43 H 6.618989 5.166602 4.632098 5.206469 5.932548 44 H 11.472949 6.864986 4.778287 5.186482 7.124800 45 H 4.587357 6.825837 5.997055 7.006739 6.639163 46 H 4.600729 5.592523 4.467647 5.939425 3.821928 47 H 2.674336 8.951078 7.786621 9.075128 8.138881 48 H 2.673181 8.067932 6.701203 8.300463 6.074055 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963691 4.801170 0.000000 39 H 3.095286 4.632513 2.390032 0.000000 40 H 4.975798 6.201101 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297649 42 H 6.205303 6.991507 4.582177 5.346297 4.212412 43 H 6.842733 5.655004 6.600567 8.272123 9.365269 44 H 7.148478 8.296887 3.768108 4.599095 6.604731 45 H 7.950792 6.661191 7.482009 9.248873 11.196668 46 H 5.533198 4.945294 4.345689 5.923620 9.468730 47 H 9.688954 8.460619 8.858928 10.691130 13.301303 48 H 7.840309 7.199096 6.449415 8.003743 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127953 0.000000 43 H 10.431173 7.512989 0.000000 44 H 5.503111 4.168857 9.340951 0.000000 45 H 11.600623 9.310474 2.267124 10.392900 0.000000 46 H 8.400487 8.022463 4.774028 7.655055 4.295394 47 H 13.147671 11.271186 4.702805 11.667623 2.461276 48 H 10.446554 10.255636 6.322287 9.330495 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731480016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000745 -0.000003155 -0.000001976 2 9 0.000000507 -0.000002452 -0.000000144 3 9 -0.000000285 0.000001273 0.000000613 4 8 -0.000000295 0.000001444 0.000000675 5 7 0.000000055 -0.000001045 0.000003062 6 7 0.000000204 -0.000000161 -0.000001522 7 7 -0.000000230 0.000000316 0.000004122 8 7 -0.000000239 -0.000001305 0.000005266 9 7 -0.000000489 0.000002733 -0.000001110 10 6 -0.000000058 0.000000046 0.000000236 11 6 0.000000183 -0.000000457 -0.000001588 12 6 0.000000173 -0.000001350 0.000001494 13 6 -0.000000080 0.000000336 0.000000304 14 6 -0.000000039 0.000001010 -0.000002754 15 6 0.000000322 -0.000001106 -0.000001611 16 6 0.000000135 -0.000000881 0.000000150 17 6 -0.000000417 0.000001932 0.000000672 18 6 0.000000289 -0.000001121 -0.000001740 19 6 0.000000146 -0.000000629 0.000000261 20 6 -0.000000535 0.000002260 0.000000753 21 6 0.000000189 -0.000002147 0.000003901 22 6 0.000000692 -0.000002760 -0.000001952 23 6 -0.000000236 0.000000989 0.000000478 24 6 0.000000171 -0.000000319 -0.000001541 25 6 -0.000000212 0.000000081 0.000005166 26 6 0.000000353 -0.000001102 -0.000001992 27 6 -0.000000188 0.000001324 -0.000001082 28 6 0.000000157 -0.000000372 -0.000001850 29 6 -0.000000352 0.000002104 -0.000000909 30 6 -0.000000156 0.000001287 -0.000001380 31 6 -0.000000405 0.000002092 -0.000001132 32 1 0.000000397 -0.000001433 -0.000001900 33 1 0.000000189 -0.000001454 0.000001584 34 1 0.000000471 -0.000002586 0.000001042 35 1 -0.000000258 0.000002006 -0.000002393 36 1 -0.000000134 0.000001483 -0.000002697 37 1 0.000000108 0.000000662 -0.000004022 38 1 -0.000000438 0.000001516 0.000001884 39 1 -0.000000642 0.000002935 0.000000829 40 1 0.000000312 -0.000001614 0.000000054 41 1 -0.000000763 0.000003494 0.000000986 42 1 0.000000393 -0.000003142 0.000003425 43 1 0.000000882 -0.000003749 -0.000002049 44 1 -0.000000604 0.000001060 0.000006212 45 1 0.000000635 -0.000002377 -0.000002403 46 1 -0.000000334 0.000001959 -0.000000742 47 1 0.000000335 -0.000000993 -0.000002159 48 1 -0.000000656 0.000003370 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000061 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 16 17 18 91 DE= 0.00D+00 DEPred=-3.53D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00087 0.00233 0.00268 0.00458 0.00628 Eigenvalues --- 0.00909 0.00949 0.01359 0.01494 0.01510 Eigenvalues --- 0.01595 0.01847 0.01976 0.02090 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02219 0.02238 0.02256 Eigenvalues --- 0.02273 0.02282 0.02301 0.02309 0.02488 Eigenvalues --- 0.02505 0.02742 0.02794 0.03004 0.04083 Eigenvalues --- 0.04884 0.05164 0.05302 0.05635 0.05700 Eigenvalues --- 0.05737 0.05838 0.06717 0.07058 0.07399 Eigenvalues --- 0.07838 0.08466 0.08828 0.09249 0.12443 Eigenvalues --- 0.14304 0.15054 0.15288 0.15965 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16012 Eigenvalues --- 0.16035 0.16049 0.16103 0.16291 0.17269 Eigenvalues --- 0.17703 0.20135 0.20483 0.21149 0.22053 Eigenvalues --- 0.22487 0.22753 0.23050 0.23711 0.24073 Eigenvalues --- 0.24259 0.24415 0.24912 0.25000 0.25148 Eigenvalues --- 0.25375 0.25971 0.26577 0.26866 0.27958 Eigenvalues --- 0.28528 0.29225 0.30008 0.31030 0.31653 Eigenvalues --- 0.32588 0.33746 0.34085 0.34272 0.34561 Eigenvalues --- 0.34571 0.34645 0.34979 0.35113 0.35216 Eigenvalues --- 0.35458 0.35484 0.35537 0.35617 0.35673 Eigenvalues --- 0.35703 0.35833 0.35932 0.36360 0.36613 Eigenvalues --- 0.37124 0.40127 0.40792 0.42123 0.42722 Eigenvalues --- 0.43013 0.43453 0.44449 0.46024 0.46182 Eigenvalues --- 0.46574 0.46804 0.47280 0.47594 0.47715 Eigenvalues --- 0.48145 0.49591 0.50149 0.50794 0.52215 Eigenvalues --- 0.52933 0.53292 0.55334 0.56507 0.60589 Eigenvalues --- 0.63503 0.66090 1.30393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.31435058D-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: 0.50978 0.49022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.778851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757818 -1.550692 2.613059 2 9 0 -3.555459 -0.924284 1.740456 3 9 0 -6.938795 -0.986718 -1.491137 4 8 0 -0.783502 0.306812 -1.221864 5 7 0 -2.203787 2.004654 0.784478 6 7 0 1.569205 -1.036954 0.238673 7 7 0 -1.994663 2.742609 -0.325314 8 7 0 -3.829744 3.466281 0.764775 9 7 0 8.696818 0.780399 -1.731153 10 6 0 -1.506663 -0.179496 -0.116710 11 6 0 -0.867566 -1.537865 0.290959 12 6 0 -1.387740 0.834068 1.046906 13 6 0 -2.976275 -0.397513 -0.489785 14 6 0 -0.783454 -2.491130 -0.903792 15 6 0 0.498722 -1.349536 0.899601 16 6 0 -3.934628 -0.764333 0.453200 17 6 0 -3.420324 -0.237592 -1.803040 18 6 0 2.669100 -0.932658 1.066654 19 6 0 -5.270062 -0.968430 0.152990 20 6 0 -4.752095 -0.433372 -2.158060 21 6 0 -3.306626 2.438577 1.412907 22 6 0 2.416196 -1.173732 2.389668 23 6 0 -5.651861 -0.795522 -1.168833 24 6 0 3.973885 -0.574162 0.479468 25 6 0 -2.993501 3.608016 -0.292608 26 6 0 5.158072 -0.666430 1.223115 27 6 0 4.034249 -0.131962 -0.848393 28 6 0 6.375325 -0.316898 0.660562 29 6 0 5.247058 0.218580 -1.422318 30 6 0 6.420957 0.127786 -0.666391 31 6 0 7.681617 0.489268 -1.256100 32 1 0 -1.519497 -1.969435 1.057619 33 1 0 -0.343408 1.144280 1.131736 34 1 0 -1.718789 0.407367 1.993568 35 1 0 -0.125091 -2.073245 -1.666085 36 1 0 -1.773498 -2.650974 -1.336787 37 1 0 -0.383534 -3.455383 -0.583196 38 1 0 -1.026486 1.241691 -1.341720 39 1 0 -2.695107 0.039260 -2.559139 40 1 0 -5.980299 -1.248897 0.920516 41 1 0 -5.093696 -0.310241 -3.178587 42 1 0 -3.674691 1.985515 2.322975 43 1 0 3.095489 -1.143383 3.228638 44 1 0 -3.115058 4.364795 -1.054185 45 1 0 5.135347 -1.025020 2.246369 46 1 0 3.117378 -0.064756 -1.421887 47 1 0 7.289542 -0.391497 1.238414 48 1 0 5.290718 0.562969 -2.449443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445018 0.000000 3 F 8.740728 4.679107 0.000000 4 O 4.531294 4.239656 6.295503 0.000000 5 N 4.975470 3.364460 6.045414 2.987522 0.000000 6 N 2.561247 5.341370 8.682214 3.078004 4.876962 7 N 5.885798 4.488830 6.301703 2.864231 1.349055 8 N 7.044990 4.506023 5.880862 4.817527 2.186430 9 N 9.345260 12.848203 15.736985 9.505794 11.253905 10 C 3.802590 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114851 6.351335 2.387160 3.818179 12 C 3.569780 2.876078 6.369548 2.406330 1.450887 13 C 4.990081 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138969 6.363683 2.815963 5.007962 15 C 1.744572 4.162242 7.820736 2.981309 4.308991 16 C 5.225169 1.351436 3.585376 3.725961 3.282201 17 C 6.219568 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260928 9.942679 4.323663 5.696706 19 C 6.536536 2.337062 2.342682 4.862683 4.317412 20 C 7.373677 4.107476 2.352155 4.144160 4.593079 21 C 5.820166 3.387926 5.775705 4.225234 1.341441 22 C 1.715290 6.012019 10.129732 5.047102 5.832925 23 C 7.480439 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642232 11.096849 5.128682 6.701266 25 C 7.009106 4.999089 6.173605 4.079898 2.086752 26 C 4.698521 8.732683 12.401771 6.498263 7.843728 27 C 4.972871 8.058138 11.025036 4.852084 6.792973 28 C 6.073786 10.007775 13.503490 7.428414 8.888539 29 C 6.290299 9.423035 12.245509 6.034535 7.973400 30 C 6.755977 10.316426 13.431504 7.228059 8.945047 31 C 8.189678 11.715347 14.696605 8.467154 10.206937 32 H 2.789426 2.388253 6.068829 3.304396 4.041813 33 H 3.266480 3.868691 7.410785 2.536626 2.078904 34 H 3.217351 2.282700 6.429238 3.350206 2.061176 35 H 4.400416 4.969110 6.902007 2.509085 5.191868 36 H 4.818657 3.953007 5.428983 3.121185 5.134178 37 H 3.891860 4.676209 7.063293 3.836924 5.915730 38 H 5.159595 4.537286 6.320090 0.973348 2.547326 39 H 6.418899 4.489447 4.494679 2.348217 3.909469 40 H 6.953991 2.580217 2.608357 5.832386 4.986596 41 H 8.325989 5.190396 2.590270 4.773604 5.423671 42 H 5.677680 2.969929 5.834038 4.872669 2.128590 43 H 2.451438 6.818930 11.089981 6.079195 6.630715 44 H 7.964975 5.998194 6.591706 4.683108 3.127517 45 H 4.424201 8.706102 12.639435 6.988218 8.073348 46 H 4.904724 7.434108 10.098585 3.923638 6.120891 47 H 6.774718 10.869681 14.500010 8.468450 9.801576 48 H 7.116437 9.900607 12.364500 6.202315 8.288806 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960585 13.052140 0.000000 10 C 3.212864 2.969908 4.411962 10.374914 0.000000 11 C 2.488272 4.469071 5.834421 10.046926 1.555573 12 C 3.591307 2.427730 3.601600 10.460344 1.547727 13 C 4.647679 3.294082 4.151052 11.797862 1.531821 14 C 2.992467 5.403118 6.895995 10.062951 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514755 4.082669 4.243367 12.911662 2.561610 17 C 5.450044 3.619085 4.525480 12.160041 2.551310 18 C 1.380651 6.098840 7.853455 6.862628 4.405065 19 C 6.840147 4.972808 4.702708 14.201483 3.854650 20 C 6.787303 4.587945 4.959938 13.510320 3.842446 21 C 6.101793 2.198885 1.322838 12.518679 3.526174 22 C 2.315790 6.493422 7.948695 7.761830 4.760174 23 C 7.360921 5.158002 5.022142 14.445910 4.320777 24 C 2.460618 6.875479 8.792224 5.387743 5.526988 25 C 6.532710 1.321998 1.355526 12.113149 4.072699 26 C 3.739836 8.073463 9.903040 4.831535 6.815492 27 C 2.842035 6.699593 8.797274 4.832310 5.589215 28 C 4.878038 8.966004 10.884242 3.509087 7.921412 29 C 4.226329 7.747042 9.885305 3.508827 6.890270 30 C 5.071021 8.819087 10.875231 2.595990 7.952593 31 C 6.474973 9.978692 12.060595 1.158044 9.282777 32 H 3.328705 4.933725 5.913544 10.941294 2.140817 33 H 3.035364 2.721083 4.204864 9.489691 2.159667 34 H 3.997078 3.302526 3.914462 11.067862 2.200609 35 H 2.751844 5.337172 7.093650 9.272195 2.809909 36 H 4.032468 5.492060 6.787158 11.025306 2.769114 37 H 3.215192 6.409161 7.848746 10.085259 3.494348 38 H 3.798352 2.055042 4.152634 9.742027 1.936748 39 H 5.212518 3.576128 4.907166 11.445995 2.725016 40 H 7.583195 5.776634 5.184789 15.052147 4.715175 41 H 7.523300 5.202409 5.604445 13.909092 4.717944 42 H 6.401413 3.226317 2.155155 13.074498 3.916591 43 H 3.358685 7.324012 8.676316 7.724982 5.770636 44 H 7.265858 2.101910 2.150981 12.362305 4.910843 45 H 4.092475 8.464374 10.136062 5.635982 7.100377 46 H 2.469710 5.934369 8.093961 5.651556 4.806080 47 H 5.842803 9.922919 11.779019 3.488853 8.902501 48 H 4.861623 7.895538 10.096694 3.487798 7.224769 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167261 3.064965 1.393635 3.840984 4.494032 17 C 3.548537 3.660880 1.395490 3.583318 4.888722 18 C 3.670965 4.424891 5.880403 4.269850 2.216357 19 C 4.441313 4.372701 2.449605 4.854385 5.829368 20 C 4.723046 4.816337 2.436794 4.643024 6.144894 21 C 4.797903 2.527950 3.431149 6.002958 5.393881 22 C 3.914111 4.506018 6.162183 4.777046 2.434731 23 C 5.056832 5.074228 2.788956 5.162047 6.512681 24 C 4.940031 5.572443 7.019642 5.312292 3.585314 25 C 5.598236 3.473839 4.010417 6.515938 6.180155 26 C 6.159271 6.717901 8.317087 6.569246 4.720258 27 C 5.225177 5.824374 7.024710 5.364606 4.127702 28 C 7.354375 7.857427 9.422431 7.643468 5.971428 29 C 6.588553 7.106084 8.298939 6.631626 5.513347 30 C 7.537472 8.025582 9.413559 7.669329 6.301403 31 C 8.921389 9.363544 10.722139 8.981331 7.721543 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189656 2.642383 34 H 2.721652 1.089879 2.897610 4.203669 3.033287 35 H 2.160537 4.172178 3.510129 1.090486 2.737817 36 H 2.170088 4.239849 2.691127 1.092347 3.443567 37 H 2.162247 4.697346 4.010187 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766272 3.750232 39 H 3.735008 3.917205 2.133553 3.577355 4.908378 40 H 5.159446 5.044434 3.426071 5.646100 6.479836 41 H 5.604016 5.735709 3.423558 5.339398 6.999064 42 H 4.941989 2.860827 3.752097 6.229898 5.528647 43 H 4.948877 5.363731 7.158862 5.825770 3.494298 44 H 6.457711 4.456933 4.797644 7.243115 7.037774 45 H 6.334161 6.888075 8.583630 6.863322 4.839152 46 H 4.580793 5.215257 6.173503 4.623008 3.727912 47 H 8.291576 8.765495 10.410269 8.612245 6.866431 48 H 7.060295 7.543192 8.550202 6.972239 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767521 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402066 4.185346 6.869819 4.129185 4.805131 22 C 6.652103 7.247077 1.368373 8.007711 8.521406 23 C 2.362383 2.386055 8.617111 1.386681 1.385389 24 C 7.910843 7.745802 1.475049 9.258109 9.116968 25 C 4.534246 4.153586 7.384468 5.130804 4.785957 26 C 9.125762 9.106612 2.508055 10.487247 10.473685 27 C 8.099199 7.516193 2.484381 9.395352 8.888527 28 C 10.321740 10.101008 3.778911 11.674637 11.479445 29 C 9.422687 8.687724 3.763800 10.700486 10.047358 30 C 10.454066 9.913440 4.266663 11.770854 11.286145 31 C 11.808063 11.139145 5.704593 13.109401 12.500479 32 H 2.765945 3.846530 4.315012 3.985863 4.811421 33 H 4.123114 4.471005 3.659660 5.449166 5.722610 34 H 2.942032 4.210157 4.680642 4.229903 5.209972 35 H 4.551614 3.774512 4.071401 5.567798 4.933598 36 H 3.381412 2.958689 5.335336 4.156482 3.803194 37 H 4.574510 4.589586 4.290072 5.532184 5.540494 38 H 3.962721 2.851588 4.917867 5.012657 4.165623 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153592 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335459 4.693709 7.094911 3.997479 5.204949 43 H 7.567647 8.282153 2.213683 8.914744 9.544905 44 H 5.408498 4.672894 8.125112 5.877466 5.188530 45 H 9.249208 9.498277 2.735440 10.614046 10.840228 46 H 7.330494 6.551083 2.673395 8.581725 7.912422 47 H 11.257777 11.134422 4.655195 12.619613 12.511547 48 H 9.761868 8.771601 4.633866 10.983984 10.096320 21 22 23 24 25 21 C 0.000000 22 C 6.837655 0.000000 23 C 4.756564 8.826070 0.000000 24 C 7.934340 2.536680 9.768361 0.000000 25 C 2.091511 7.702243 5.217834 8.162793 0.000000 26 C 9.018215 3.022596 11.072160 1.401365 9.328261 27 C 8.099974 3.766752 9.714099 1.400856 7.980326 28 C 10.094495 4.404393 12.174932 2.421960 10.202371 29 C 9.280754 4.948086 10.948931 2.422024 8.981722 30 C 10.212204 5.203034 12.118493 2.791753 10.044090 31 C 11.474532 6.616786 13.395519 4.229699 11.163021 32 H 4.769763 4.230505 4.838553 5.697218 5.924843 33 H 3.245754 3.817196 6.102059 4.692283 3.888669 34 H 2.642765 4.444645 5.188138 5.971804 4.134688 35 H 6.321305 4.869949 5.694297 4.863358 6.510833 36 H 5.984549 5.798469 4.302628 6.375292 6.461708 37 H 6.875148 4.677856 5.930692 5.330834 7.535780 38 H 3.770881 5.622240 5.057096 5.622967 3.251043 39 H 4.680580 7.217164 3.372270 7.354242 4.238186 40 H 4.581314 8.524387 2.163054 9.986769 5.829428 41 H 5.641936 9.388800 2.141532 9.781209 5.300230 42 H 1.081185 6.861792 4.882222 8.273523 3.152428 43 H 7.557406 1.079922 9.796678 2.941688 8.488272 44 H 3.135850 8.551618 5.751294 8.774879 1.080504 45 H 9.162864 2.726983 11.317249 2.161991 9.694824 46 H 7.454566 4.031059 8.803272 2.146684 7.218543 47 H 10.968981 5.068213 13.169585 3.406310 11.139170 48 H 9.609889 5.890332 11.100697 3.406705 9.085842 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805522 6.152502 8.075688 7.531517 8.391743 33 H 5.792521 4.971276 6.891910 6.215579 7.072705 34 H 7.002704 6.439337 8.235056 7.760602 8.567907 35 H 6.183722 4.662329 7.124146 5.845671 6.978157 36 H 7.651024 6.349321 8.708652 7.584844 8.678712 37 H 6.461456 5.534642 7.555077 6.775374 7.690716 38 H 6.961900 5.267004 7.824649 6.356933 7.560507 39 H 8.745048 6.945516 9.631514 8.025117 9.310906 40 H 11.157694 10.230725 12.393451 11.562694 12.577944 41 H 11.162464 9.422365 12.094526 10.502158 11.793653 42 H 9.287637 8.600525 10.443541 9.835999 10.691566 43 H 2.916137 4.304233 4.246812 5.302413 5.276917 44 H 9.947060 8.448417 10.720353 9.340857 10.442137 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398323 3.329249 0.000000 34 H 9.946592 2.562208 1.782545 0.000000 35 H 8.226740 3.061651 4.269418 4.699614 0.000000 36 H 9.963274 2.502436 4.747917 4.521914 1.777485 37 H 9.003318 2.488117 4.909125 4.831507 1.774753 38 H 8.740968 4.038715 2.567892 3.507068 3.450583 39 H 10.467894 4.300913 4.513770 4.670743 3.444590 40 H 13.942984 4.520700 6.127515 4.696287 6.453953 41 H 12.943871 5.785609 6.577215 6.217407 5.484786 42 H 12.000594 4.678421 3.636506 2.534682 6.707145 43 H 6.618987 5.166603 4.632107 5.206487 5.932546 44 H 11.472953 6.864984 4.778286 5.186483 7.124793 45 H 4.587357 6.825833 5.997085 7.006770 6.639148 46 H 4.600729 5.592527 4.467639 5.939423 3.821945 47 H 2.674336 8.951074 7.786650 9.075157 8.138868 48 H 2.673181 8.067935 6.701205 8.300467 6.074064 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801172 0.000000 39 H 3.095297 4.632521 2.390031 0.000000 40 H 4.975782 6.201090 5.988406 4.955788 0.000000 41 H 4.460379 6.230057 4.724910 2.501819 4.297649 42 H 6.205274 6.991489 4.582167 5.346263 4.212379 43 H 6.842731 5.655000 6.600563 8.272123 9.365281 44 H 7.148473 8.296882 3.768101 4.599076 6.604740 45 H 7.950778 6.661167 7.482015 9.248871 11.196677 46 H 5.533212 4.945315 4.345669 5.923609 9.468725 47 H 9.688941 8.460600 8.858934 10.691126 13.301310 48 H 7.840318 7.199108 6.449401 8.003731 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127908 0.000000 43 H 10.431176 7.513027 0.000000 44 H 5.503096 4.168857 9.340958 0.000000 45 H 11.600620 9.310530 2.267131 10.392928 0.000000 46 H 8.400476 8.022456 4.774024 7.655023 4.295394 47 H 13.147665 11.271241 4.702808 11.667649 2.461276 48 H 10.446540 10.255641 6.322284 9.330471 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733273307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2294 1052. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003162 -0.000002004 2 9 0.000000477 -0.000002400 -0.000000136 3 9 -0.000000293 0.000001291 0.000000612 4 8 -0.000000358 0.000001370 0.000000662 5 7 -0.000000051 -0.000001362 0.000003116 6 7 0.000000023 -0.000000252 -0.000001518 7 7 -0.000000279 0.000000130 0.000003579 8 7 0.000000233 -0.000001223 0.000005295 9 7 -0.000000499 0.000002768 -0.000001050 10 6 0.000000141 -0.000000072 0.000000291 11 6 0.000000164 -0.000000378 -0.000001493 12 6 0.000000302 -0.000001509 0.000001426 13 6 -0.000000132 0.000000401 0.000000415 14 6 -0.000000036 0.000000993 -0.000002764 15 6 0.000000343 -0.000001062 -0.000001769 16 6 0.000000187 -0.000000883 0.000000217 17 6 -0.000000518 0.000001934 0.000000551 18 6 0.000000392 -0.000001099 -0.000001646 19 6 0.000000017 -0.000000584 0.000000105 20 6 -0.000000474 0.000002260 0.000000765 21 6 0.000000060 -0.000001681 0.000003954 22 6 0.000000700 -0.000002786 -0.000001877 23 6 -0.000000191 0.000000968 0.000000598 24 6 0.000000151 -0.000000305 -0.000001615 25 6 -0.000000612 0.000000169 0.000005527 26 6 0.000000345 -0.000001106 -0.000001963 27 6 -0.000000241 0.000001264 -0.000001051 28 6 0.000000160 -0.000000318 -0.000001733 29 6 -0.000000440 0.000002061 -0.000000948 30 6 -0.000000198 0.000001276 -0.000001278 31 6 -0.000000188 0.000002118 -0.000001317 32 1 0.000000418 -0.000001419 -0.000001960 33 1 0.000000193 -0.000001389 0.000001620 34 1 0.000000416 -0.000002621 0.000001012 35 1 -0.000000253 0.000002015 -0.000002399 36 1 -0.000000128 0.000001470 -0.000002697 37 1 0.000000121 0.000000674 -0.000004034 38 1 -0.000000431 0.000001598 0.000001884 39 1 -0.000000602 0.000002880 0.000000824 40 1 0.000000348 -0.000001587 0.000000070 41 1 -0.000000761 0.000003473 0.000000992 42 1 0.000000441 -0.000003150 0.000003449 43 1 0.000000887 -0.000003716 -0.000002070 44 1 -0.000000557 0.000000974 0.000006229 45 1 0.000000622 -0.000002329 -0.000002421 46 1 -0.000000343 0.000001902 -0.000000749 47 1 0.000000345 -0.000000933 -0.000002167 48 1 -0.000000633 0.000003337 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000117 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 16 17 18 92 DE= -4.55D-13 DEPred=-1.78D-11 R= 2.56D-02 Trust test= 2.56D-02 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00069 0.00257 0.00439 0.00476 0.00613 Eigenvalues --- 0.00904 0.00930 0.01303 0.01486 0.01499 Eigenvalues --- 0.01590 0.01846 0.01967 0.02089 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02196 Eigenvalues --- 0.02203 0.02214 0.02218 0.02238 0.02250 Eigenvalues --- 0.02272 0.02282 0.02299 0.02309 0.02465 Eigenvalues --- 0.02503 0.02684 0.02800 0.03009 0.04091 Eigenvalues --- 0.04882 0.05137 0.05302 0.05638 0.05695 Eigenvalues --- 0.05744 0.05835 0.06742 0.07048 0.07133 Eigenvalues --- 0.07731 0.08454 0.08798 0.09243 0.12143 Eigenvalues --- 0.13915 0.14874 0.15303 0.15962 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16012 Eigenvalues --- 0.16029 0.16050 0.16104 0.16291 0.17266 Eigenvalues --- 0.17536 0.19604 0.20457 0.21108 0.22076 Eigenvalues --- 0.22463 0.22780 0.23047 0.23735 0.24054 Eigenvalues --- 0.24244 0.24480 0.24916 0.24999 0.25123 Eigenvalues --- 0.25448 0.25963 0.26604 0.26886 0.27987 Eigenvalues --- 0.28432 0.29261 0.29974 0.31144 0.31554 Eigenvalues --- 0.32668 0.33692 0.34104 0.34303 0.34555 Eigenvalues --- 0.34573 0.34665 0.34975 0.35057 0.35236 Eigenvalues --- 0.35457 0.35483 0.35518 0.35616 0.35669 Eigenvalues --- 0.35698 0.35837 0.35935 0.36348 0.36673 Eigenvalues --- 0.37101 0.40060 0.40822 0.42124 0.42527 Eigenvalues --- 0.42856 0.43401 0.44415 0.45958 0.46065 Eigenvalues --- 0.46528 0.46753 0.47281 0.47583 0.47673 Eigenvalues --- 0.48116 0.49571 0.49918 0.50840 0.52249 Eigenvalues --- 0.52936 0.53324 0.55339 0.56507 0.60414 Eigenvalues --- 0.63627 0.66291 1.30351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.56095002D-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= 6.92753457D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010556 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000683 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-9.653173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757809 -1.550723 2.613036 2 9 0 -3.555459 -0.924294 1.740445 3 9 0 -6.938796 -0.986673 -1.491146 4 8 0 -0.783501 0.306837 -1.221857 5 7 0 -2.203779 2.004642 0.784525 6 7 0 1.569206 -1.036963 0.238659 7 7 0 -1.994667 2.742616 -0.325256 8 7 0 -3.829760 3.466243 0.764844 9 7 0 8.696821 0.780383 -1.731156 10 6 0 -1.506661 -0.179491 -0.116712 11 6 0 -0.867566 -1.537870 0.290928 12 6 0 -1.387728 0.834052 1.046924 13 6 0 -2.976274 -0.397496 -0.489789 14 6 0 -0.783447 -2.491107 -0.903844 15 6 0 0.498719 -1.349554 0.899580 16 6 0 -3.934628 -0.764325 0.453192 17 6 0 -3.420323 -0.237555 -1.803041 18 6 0 2.669097 -0.932669 1.066644 19 6 0 -5.270062 -0.968414 0.152980 20 6 0 -4.752095 -0.433325 -2.158063 21 6 0 -3.306628 2.438536 1.412959 22 6 0 2.416186 -1.173755 2.389656 23 6 0 -5.651862 -0.795485 -1.168841 24 6 0 3.973884 -0.574169 0.479464 25 6 0 -2.993519 3.608008 -0.292537 26 6 0 5.158045 -0.666242 1.223176 27 6 0 4.034275 -0.132164 -0.848461 28 6 0 6.375299 -0.316714 0.660622 29 6 0 5.247086 0.218372 -1.422387 30 6 0 6.420959 0.127771 -0.666396 31 6 0 7.681619 0.489252 -1.256105 32 1 0 -1.519500 -1.969456 1.057575 33 1 0 -0.343396 1.144263 1.131742 34 1 0 -1.718762 0.407335 1.993584 35 1 0 -0.125078 -2.073204 -1.666123 36 1 0 -1.773488 -2.650940 -1.336849 37 1 0 -0.383529 -3.455368 -0.583266 38 1 0 -1.026490 1.241717 -1.341699 39 1 0 -2.695105 0.039303 -2.559137 40 1 0 -5.980302 -1.248888 0.920501 41 1 0 -5.093696 -0.310179 -3.178589 42 1 0 -3.674684 1.985456 2.323021 43 1 0 3.095474 -1.143423 3.228631 44 1 0 -3.115084 4.364797 -1.054102 45 1 0 5.135302 -1.024665 2.246487 46 1 0 3.117425 -0.065106 -1.422004 47 1 0 7.289495 -0.391159 1.238526 48 1 0 5.290767 0.562607 -2.449563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531288 4.239655 6.295502 0.000000 5 N 4.975447 3.364445 6.045414 2.987524 0.000000 6 N 2.561246 5.341371 8.682214 3.078008 4.876960 7 N 5.885783 4.488811 6.301691 2.864234 1.349055 8 N 7.044966 4.505980 5.880821 4.817522 2.186430 9 N 9.345265 12.848202 15.736982 9.505794 11.253912 10 C 3.802581 2.863798 5.661157 1.407417 2.463460 11 C 2.834465 3.114858 6.351334 2.387159 3.818179 12 C 3.569760 2.876075 6.369552 2.406328 1.450887 13 C 4.990073 2.363666 4.129338 2.416663 2.826816 14 C 3.953256 4.138988 6.363692 2.815959 5.007963 15 C 1.744571 4.162242 7.820734 2.981311 4.308986 16 C 5.225162 1.351436 3.585375 3.725961 3.282194 17 C 6.219560 3.611948 3.610832 2.754445 3.633582 18 C 2.535023 6.260924 9.942676 4.323661 5.696692 19 C 6.536528 2.337062 2.342681 4.862682 4.317407 20 C 7.373670 4.107476 2.352155 4.144160 4.593084 21 C 5.820139 3.387889 5.775684 4.225229 1.341442 22 C 1.715290 6.012009 10.129724 5.047096 5.832901 23 C 7.480432 3.588237 1.340385 4.991880 4.852384 24 C 3.981071 7.642229 11.096848 5.128681 6.701257 25 C 7.009088 4.999056 6.173570 4.079895 2.086752 26 C 4.698521 8.732658 12.401765 6.498233 7.843627 27 C 4.972877 8.058162 11.025041 4.852125 6.793078 28 C 6.073787 10.007753 13.503484 7.428389 8.888454 29 C 6.290306 9.423056 12.245512 6.034568 7.973494 30 C 6.755982 10.316426 13.431502 7.228059 8.945050 31 C 8.189682 11.715347 14.696603 8.467154 10.206942 32 H 2.789432 2.388263 6.068823 3.304394 4.041812 33 H 3.266471 3.868695 7.410785 2.536613 2.078903 34 H 3.217315 2.282711 6.429258 3.350205 2.061177 35 H 4.400418 4.969125 6.902022 2.509081 5.191869 36 H 4.818665 3.953032 5.428996 3.121177 5.134182 37 H 3.891873 4.676228 7.063301 3.836921 5.915730 38 H 5.159590 4.537279 6.320081 0.973348 2.547331 39 H 6.418892 4.489447 4.494679 2.348217 3.909480 40 H 6.953986 2.580220 2.608354 5.832386 4.986589 41 H 8.325982 5.190396 2.590270 4.773604 5.423679 42 H 5.677646 2.969892 5.834026 4.872665 2.128591 43 H 2.451434 6.818917 11.089970 6.079189 6.630690 44 H 7.964960 5.998159 6.591663 4.683104 3.127517 45 H 4.424199 8.706060 12.639430 6.988171 8.073174 46 H 4.904731 7.434155 10.098596 3.923725 6.121097 47 H 6.774717 10.869645 14.500001 8.468409 9.801441 48 H 7.116444 9.900644 12.364507 6.202371 8.288969 6 7 8 9 10 6 N 0.000000 7 N 5.225362 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614842 10.960603 13.052167 0.000000 10 C 3.212865 2.969907 4.411949 10.374914 0.000000 11 C 2.488271 4.469071 5.834409 10.046920 1.555573 12 C 3.591301 2.427729 3.601599 10.460341 1.547728 13 C 4.647681 3.294074 4.151026 11.797861 1.531820 14 C 2.992461 5.403118 6.895981 10.062930 2.546800 15 C 1.296330 4.946014 6.476556 8.869401 2.534452 16 C 5.514757 4.082654 4.243327 12.911661 2.561610 17 C 5.450045 3.619083 4.525459 12.160038 2.551309 18 C 1.380651 6.098836 7.853448 6.862630 4.405061 19 C 6.840148 4.972792 4.702662 14.201482 3.854649 20 C 6.787304 4.587940 4.959911 13.510317 3.842446 21 C 6.101788 2.198885 1.322839 12.518694 3.526164 22 C 2.315789 6.493407 7.948675 7.761837 4.760165 23 C 7.360923 5.157991 5.022103 14.445908 4.320777 24 C 2.460618 6.875481 8.792225 5.387744 5.526985 25 C 6.532716 1.321998 1.355525 12.113180 4.072690 26 C 3.739850 8.073366 9.902935 4.831535 6.815463 27 C 2.842017 6.699720 8.797404 4.832310 5.589246 28 C 4.878047 8.965923 10.884155 3.509087 7.921387 29 C 4.226315 7.747160 9.885432 3.508827 6.890296 30 C 5.071020 8.819101 10.875250 2.595990 7.952592 31 C 6.474971 9.978709 12.060620 1.158044 9.282776 32 H 3.328704 4.933724 5.913528 10.941291 2.140816 33 H 3.035356 2.721080 4.204871 9.489684 2.159664 34 H 3.997060 3.302526 3.914464 11.067846 2.200613 35 H 2.751833 5.337173 7.093640 9.272168 2.809910 36 H 4.032462 5.492057 6.787142 11.025281 2.769114 37 H 3.215185 6.409160 7.848732 10.085236 3.494348 38 H 3.798361 2.055048 4.152632 9.742036 1.936747 39 H 5.212519 3.576134 4.907158 11.445992 2.725016 40 H 7.583198 5.776617 5.184739 15.052148 4.715176 41 H 7.523301 5.202408 5.604423 13.909089 4.717944 42 H 6.401403 3.226317 2.155155 13.074505 3.916582 43 H 3.358685 7.323998 8.676297 7.724998 5.770627 44 H 7.265867 2.101909 2.150982 12.362343 4.910833 45 H 4.092501 8.464202 10.135869 5.635979 7.100331 46 H 2.469674 5.934614 8.094201 5.651556 4.806146 47 H 5.842817 9.922784 11.778869 3.488852 8.902463 48 H 4.861603 7.895737 10.096906 3.487798 7.224814 11 12 13 14 15 11 C 0.000000 12 C 2.543248 0.000000 13 C 2.521234 2.530153 0.000000 14 C 1.530757 3.902221 3.059925 0.000000 15 C 1.507533 2.889382 3.861650 2.489866 0.000000 16 C 3.167266 3.064967 1.393636 3.840999 4.494032 17 C 3.548534 3.660885 1.395489 3.583319 4.888721 18 C 3.670965 4.424875 5.880400 4.269849 2.216358 19 C 4.441316 4.372704 2.449605 4.854399 5.829367 20 C 4.723044 4.816342 2.436794 4.643028 6.144893 21 C 4.797893 2.527949 3.431131 6.002949 5.393871 22 C 3.914111 4.505994 6.162176 4.777050 2.434730 23 C 5.056832 5.074233 2.788957 5.162056 6.512680 24 C 4.940030 5.572430 7.019640 5.312286 3.585315 25 C 5.598229 3.473838 4.010395 6.515928 6.180153 26 C 6.159286 6.717819 8.317068 6.569298 4.720270 27 C 5.225157 5.824446 7.024731 5.364525 4.127692 28 C 7.354385 7.857358 9.422414 7.643506 5.971436 29 C 6.588535 7.106146 8.298956 6.631552 5.513339 30 C 7.537468 8.025577 9.413558 7.669313 6.301404 31 C 8.921384 9.363540 10.722138 8.981312 7.721543 32 H 1.095004 2.806623 2.643404 2.158949 2.117180 33 H 2.859293 1.092729 3.455204 4.189651 2.642381 34 H 2.721652 1.089879 2.897625 4.203673 3.033270 35 H 2.160537 4.172175 3.510139 1.090486 2.737814 36 H 2.170087 4.239853 2.691136 1.092347 3.443566 37 H 2.162245 4.697345 4.010192 1.092017 2.722434 38 H 3.227511 2.449939 2.685968 3.766267 3.750237 39 H 3.735003 3.917210 2.133553 3.577347 4.908377 40 H 5.159452 5.044438 3.426072 5.646118 6.479837 41 H 5.604012 5.735715 3.423558 5.339398 6.999062 42 H 4.941977 2.860826 3.752085 6.229890 5.528632 43 H 4.948876 5.363707 7.158853 5.825773 3.494296 44 H 6.457703 4.456931 4.797620 7.243103 7.037774 45 H 6.334194 6.887939 8.583601 6.863426 4.839174 46 H 4.580755 5.215409 6.173546 4.622853 3.727891 47 H 8.291594 8.765390 10.410242 8.612312 6.866443 48 H 7.060266 7.543301 8.550232 6.972122 6.151166 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767518 0.000000 19 C 1.383894 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106921 2.428071 0.000000 21 C 3.402037 4.185336 6.869806 4.129156 4.805118 22 C 6.652095 7.247070 1.368374 8.007703 8.521399 23 C 2.362383 2.386055 8.617109 1.386682 1.385388 24 C 7.910841 7.745800 1.475050 9.258107 9.116967 25 C 4.534214 4.153569 7.384466 5.130767 4.785932 26 C 9.125744 9.106600 2.508057 10.487233 10.473677 27 C 8.099219 7.516207 2.484381 9.395366 8.888535 28 C 10.321724 10.100995 3.778914 11.674624 11.479437 29 C 9.422705 8.687735 3.763801 10.700497 10.047365 30 C 10.454066 9.913438 4.266665 11.770853 11.286143 31 C 11.808063 11.139143 5.704595 13.109400 12.500477 32 H 2.765947 3.846522 4.315015 3.985862 4.811414 33 H 4.123117 4.471001 3.659644 5.449167 5.722607 34 H 2.942050 4.210172 4.680612 4.229922 5.209990 35 H 4.551629 3.774519 4.071394 5.567814 4.933609 36 H 3.381433 2.958687 5.335334 4.156503 3.803198 37 H 4.574523 4.589585 4.290074 5.532197 5.540496 38 H 3.962714 2.851582 4.917868 5.012649 4.165615 39 H 3.355050 1.083639 6.547189 3.873173 2.148358 40 H 2.153592 3.872204 8.656411 1.082680 3.413384 41 H 3.839208 2.167391 8.869636 3.400548 1.083203 42 H 3.335435 4.693705 7.094892 3.997457 5.204943 43 H 7.567636 8.282145 2.213685 8.914733 9.544897 44 H 5.408464 4.672871 8.125113 5.877424 5.188498 45 H 9.249179 9.498259 2.735445 10.614026 10.840220 46 H 7.330533 6.551112 2.673393 8.581752 7.912440 47 H 11.257751 11.134403 4.655197 12.619593 12.511535 48 H 9.761898 8.771621 4.633867 10.984005 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837630 0.000000 23 C 4.756544 8.826063 0.000000 24 C 7.934333 2.536683 9.768360 0.000000 25 C 2.091511 7.702229 5.217801 8.162799 0.000000 26 C 9.018112 3.022588 11.072151 1.401365 9.328161 27 C 8.100084 3.766766 9.714108 1.400856 7.980465 28 C 10.094410 4.404390 12.174923 2.421961 10.202289 29 C 9.280858 4.948099 10.948938 2.422024 8.981857 30 C 10.212213 5.203041 12.118492 2.791755 10.044113 31 C 11.474544 6.616793 13.395517 4.229700 11.163049 32 H 4.769750 4.230509 4.838548 5.697219 5.924833 33 H 3.245762 3.817178 6.102059 4.692268 3.888671 34 H 2.642767 4.444605 5.188158 5.971777 4.134690 35 H 6.321297 4.869946 5.694312 4.863346 6.510826 36 H 5.984540 5.798473 4.302641 6.375284 6.461695 37 H 6.875137 4.677866 5.930700 5.330830 7.535771 38 H 3.770881 5.622236 5.057088 5.622972 3.251042 39 H 4.680579 7.217158 3.372270 7.354241 4.238181 40 H 4.581282 8.524381 2.163053 9.986770 5.829389 41 H 5.641928 9.388794 2.141531 9.781209 5.300210 42 H 1.081185 6.861760 4.882210 8.273510 3.152428 43 H 7.557380 1.079922 9.796668 2.941695 8.488260 44 H 3.135851 8.551607 5.751254 8.774889 1.080504 45 H 9.162680 2.726961 11.317239 2.161992 9.694639 46 H 7.454776 4.031078 8.803291 2.146683 7.218801 47 H 10.968839 5.068205 13.169572 3.406310 11.139025 48 H 9.610066 5.890349 11.100711 3.406705 9.086067 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407466 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805542 6.152482 8.075703 7.531500 8.391742 33 H 5.792421 4.971365 6.891826 6.215652 7.072697 34 H 7.002612 6.439388 8.234977 7.760644 8.567888 35 H 6.183768 4.662235 7.124178 5.845586 6.978134 36 H 7.651072 6.349242 8.708687 7.584769 8.678693 37 H 6.461540 5.534529 7.555142 6.775272 7.690699 38 H 6.961850 5.267084 7.824607 6.357004 7.560516 39 H 8.745036 6.945529 9.631502 8.025127 9.310903 40 H 11.157682 10.230741 12.393440 11.562708 12.577945 41 H 11.162460 9.422370 12.094521 10.502161 11.793651 42 H 9.287533 8.600620 10.443453 9.836089 10.691568 43 H 2.916119 4.304261 4.246806 5.302441 5.276933 44 H 9.946960 8.448568 10.720270 9.341005 10.442166 45 H 1.084505 3.404044 2.133952 3.875342 3.386135 46 H 3.394477 1.083542 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155481 31 32 33 34 35 31 C 0.000000 32 H 9.800967 0.000000 33 H 8.398316 3.329260 0.000000 34 H 9.946575 2.562216 1.782545 0.000000 35 H 8.226714 3.061651 4.269403 4.699612 0.000000 36 H 9.963252 2.502438 4.747913 4.521927 1.777486 37 H 9.003297 2.488117 4.909121 4.831508 1.774753 38 H 8.740978 4.038714 2.567883 3.507070 3.450579 39 H 10.467892 4.300903 4.513764 4.670756 3.444590 40 H 13.942985 4.520703 6.127521 4.696307 6.453973 41 H 12.943868 5.785600 6.577212 6.217425 5.484795 42 H 12.000599 4.678408 3.636514 2.534685 6.707137 43 H 6.619003 5.166605 4.632092 5.206444 5.932543 44 H 11.472988 6.864972 4.778286 5.186484 7.124786 45 H 4.587355 6.825872 5.996918 7.006624 6.639243 46 H 4.600729 5.592489 4.467826 5.939540 3.821764 47 H 2.674335 8.951099 7.786524 9.075043 8.138929 48 H 2.673181 8.067906 6.701332 8.300552 6.073933 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801169 0.000000 39 H 3.095283 4.632513 2.390028 0.000000 40 H 4.975807 6.201107 5.988398 4.955788 0.000000 41 H 4.460376 6.230055 4.724904 2.501819 4.297648 42 H 6.205269 6.991478 4.582167 5.346265 4.212353 43 H 6.842734 5.655008 6.600560 8.272116 9.365271 44 H 7.148455 8.296871 3.768099 4.599066 6.604695 45 H 7.950877 6.661330 7.481928 9.248855 11.196659 46 H 5.533066 4.945102 4.345833 5.923637 9.468754 47 H 9.689006 8.460710 8.858863 10.691108 13.301292 48 H 7.840199 7.198946 6.449518 8.003749 11.902766 41 42 43 44 45 41 H 0.000000 42 H 6.127907 0.000000 43 H 10.431168 7.512992 0.000000 44 H 5.503068 4.168858 9.340949 0.000000 45 H 11.600618 9.310346 2.267070 10.392741 0.000000 46 H 8.400485 8.022640 4.774060 7.655296 4.295394 47 H 13.147658 11.271098 4.702789 11.667500 2.461273 48 H 10.446545 10.255797 6.322320 9.330718 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894095 0.0617401 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6747044367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000002 -0.000003 0.000003 Rot= 1.000000 -0.000003 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2424 768. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003235 -0.000001895 2 9 0.000000535 -0.000002413 -0.000000208 3 9 -0.000000818 0.000001234 0.000000382 4 8 -0.000000325 0.000001372 0.000000305 5 7 -0.000001432 -0.000001250 0.000002806 6 7 -0.000000675 -0.000000736 -0.000001098 7 7 -0.000000304 0.000000292 0.000003817 8 7 -0.000000182 -0.000001527 0.000005451 9 7 -0.000000944 0.000002540 -0.000000842 10 6 0.000000161 0.000000152 0.000000438 11 6 0.000000453 -0.000000266 -0.000001294 12 6 0.000000819 -0.000001424 0.000001148 13 6 -0.000000511 0.000000104 0.000000726 14 6 -0.000000084 0.000001110 -0.000002577 15 6 0.000000839 -0.000000568 -0.000002606 16 6 0.000001196 -0.000000670 0.000000150 17 6 -0.000000520 0.000001935 0.000000584 18 6 0.000000743 -0.000000846 -0.000001297 19 6 -0.000000900 -0.000000591 -0.000000660 20 6 -0.000000348 0.000002246 0.000000430 21 6 0.000001008 -0.000001428 0.000004081 22 6 0.000000547 -0.000002751 -0.000001909 23 6 0.000000446 0.000000948 0.000001555 24 6 0.000000264 -0.000000468 -0.000001524 25 6 0.000000259 -0.000000136 0.000005326 26 6 0.000000311 -0.000001059 -0.000002197 27 6 -0.000000108 0.000001482 -0.000001074 28 6 -0.000000025 -0.000000270 -0.000002307 29 6 -0.000000248 0.000002075 -0.000000833 30 6 -0.000000285 0.000001097 -0.000000981 31 6 0.000000197 0.000002428 -0.000001587 32 1 0.000000317 -0.000001646 -0.000001747 33 1 0.000000184 -0.000001338 0.000001902 34 1 0.000000166 -0.000002708 0.000000976 35 1 -0.000000322 0.000001941 -0.000002392 36 1 -0.000000240 0.000001448 -0.000002785 37 1 0.000000104 0.000000599 -0.000004123 38 1 -0.000000343 0.000001626 0.000001933 39 1 -0.000000668 0.000002929 0.000000851 40 1 0.000000528 -0.000001606 0.000000219 41 1 -0.000000746 0.000003492 0.000001018 42 1 0.000000183 -0.000003274 0.000003307 43 1 0.000001009 -0.000003721 -0.000002084 44 1 -0.000000747 0.000001058 0.000006274 45 1 0.000000613 -0.000002535 -0.000002231 46 1 -0.000000374 0.000001988 -0.000000840 47 1 0.000000322 -0.000001038 -0.000002074 48 1 -0.000000683 0.000003407 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000001737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000786 RMS 0.000000156 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 16 17 18 93 DE= 9.05D-11 DEPred=-9.65D-11 R=-9.37D-01 Trust test=-9.37D-01 RLast= 3.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00063 0.00274 0.00345 0.00466 0.00580 Eigenvalues --- 0.00896 0.00937 0.01333 0.01477 0.01499 Eigenvalues --- 0.01601 0.01848 0.01968 0.02090 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02195 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02246 Eigenvalues --- 0.02272 0.02282 0.02301 0.02310 0.02474 Eigenvalues --- 0.02503 0.02691 0.02798 0.02984 0.04097 Eigenvalues --- 0.04883 0.05136 0.05293 0.05635 0.05701 Eigenvalues --- 0.05738 0.05836 0.06729 0.07030 0.07128 Eigenvalues --- 0.07797 0.08460 0.08845 0.09258 0.12214 Eigenvalues --- 0.14211 0.15056 0.15236 0.15961 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16012 Eigenvalues --- 0.16033 0.16051 0.16105 0.16302 0.17254 Eigenvalues --- 0.17609 0.20020 0.20443 0.21376 0.22064 Eigenvalues --- 0.22493 0.22758 0.23030 0.23725 0.24076 Eigenvalues --- 0.24246 0.24459 0.24913 0.25001 0.25123 Eigenvalues --- 0.25461 0.25966 0.26575 0.26922 0.27996 Eigenvalues --- 0.28519 0.29307 0.30081 0.30968 0.31613 Eigenvalues --- 0.32576 0.33740 0.34104 0.34252 0.34554 Eigenvalues --- 0.34571 0.34629 0.34992 0.35088 0.35223 Eigenvalues --- 0.35455 0.35483 0.35523 0.35620 0.35663 Eigenvalues --- 0.35699 0.35857 0.35933 0.36339 0.36661 Eigenvalues --- 0.37056 0.40090 0.40926 0.42123 0.42715 Eigenvalues --- 0.42976 0.43522 0.44459 0.46006 0.46137 Eigenvalues --- 0.46504 0.46800 0.47274 0.47548 0.47685 Eigenvalues --- 0.48141 0.49562 0.49950 0.50918 0.52214 Eigenvalues --- 0.52942 0.53395 0.55336 0.56508 0.60525 Eigenvalues --- 0.63651 0.66280 1.30302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.03163216D-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: 0.54134 0.45866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 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2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 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2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 -0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 0.00000 -0.00000 0.00000 2.09283 A81 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A85 3.14161 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 0.00000 0.00000 0.00622 D2 -3.13833 -0.00000 -0.00000 0.00000 -0.00000 -3.13833 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 -0.00001 -0.00000 -0.00001 3.12661 D5 -2.90007 -0.00000 0.00000 -0.00000 0.00000 -2.90007 D6 -0.82121 0.00000 0.00001 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0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 0.00000 0.00517 D86 -3.12664 -0.00000 0.00001 0.00000 0.00001 -3.12664 D87 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95723 0.00000 0.00008 0.00000 0.00008 -2.95715 D90 0.18443 0.00000 0.00008 0.00000 0.00008 0.18451 D91 0.19252 0.00000 0.00008 0.00000 0.00008 0.19260 D92 -2.94900 0.00000 0.00008 0.00000 0.00008 -2.94892 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02108 0.00000 0.00001 0.00000 0.00001 0.02109 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00001 0.00000 0.00001 -3.12057 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00001 -0.00000 -0.00001 3.12436 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.040962D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757806 -1.550709 2.613040 2 9 0 -3.555458 -0.924292 1.740448 3 9 0 -6.938803 -0.986701 -1.491136 4 8 0 -0.783507 0.306817 -1.221874 5 7 0 -2.203782 2.004643 0.784494 6 7 0 1.569204 -1.036964 0.238660 7 7 0 -1.994677 2.742599 -0.325301 8 7 0 -3.829711 3.466299 0.764847 9 7 0 8.696821 0.780403 -1.731140 10 6 0 -1.506664 -0.179500 -0.116721 11 6 0 -0.867568 -1.537873 0.290933 12 6 0 -1.387734 0.834053 1.046904 13 6 0 -2.976278 -0.397511 -0.489792 14 6 0 -0.783452 -2.491125 -0.903828 15 6 0 0.498718 -1.349550 0.899581 16 6 0 -3.934629 -0.764332 0.453194 17 6 0 -3.420331 -0.237583 -1.803045 18 6 0 2.669095 -0.932664 1.066646 19 6 0 -5.270065 -0.968425 0.152986 20 6 0 -4.752103 -0.433359 -2.158063 21 6 0 -3.306593 2.438584 1.412959 22 6 0 2.416184 -1.173742 2.389659 23 6 0 -5.651867 -0.795510 -1.168834 24 6 0 3.973882 -0.574165 0.479466 25 6 0 -2.993498 3.608025 -0.292561 26 6 0 5.158053 -0.666323 1.223152 27 6 0 4.034264 -0.132071 -0.848430 28 6 0 6.375307 -0.316790 0.660603 29 6 0 5.247075 0.218469 -1.422352 30 6 0 6.420958 0.127784 -0.666386 31 6 0 7.681619 0.489269 -1.256091 32 1 0 -1.519500 -1.969452 1.057587 33 1 0 -0.343402 1.144262 1.131732 34 1 0 -1.718779 0.407342 1.993563 35 1 0 -0.125088 -2.073230 -1.666115 36 1 0 -1.773495 -2.650964 -1.336827 37 1 0 -0.383532 -3.455381 -0.583242 38 1 0 -1.026495 1.241696 -1.341722 39 1 0 -2.695115 0.039269 -2.559145 40 1 0 -5.980300 -1.248893 0.920514 41 1 0 -5.093707 -0.310223 -3.178588 42 1 0 -3.674640 1.985524 2.323035 43 1 0 3.095472 -1.143397 3.228633 44 1 0 -3.115064 4.364809 -1.054130 45 1 0 5.135315 -1.024822 2.246437 46 1 0 3.117406 -0.064949 -1.421954 47 1 0 7.289511 -0.391303 1.238487 48 1 0 5.290749 0.562774 -2.449505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531292 4.239657 6.295503 0.000000 5 N 4.975451 3.364452 6.045416 2.987525 0.000000 6 N 2.561246 5.341369 8.682217 3.078011 4.876959 7 N 5.885788 4.488813 6.301685 2.864229 1.349055 8 N 7.044963 4.506030 5.880912 4.817546 2.186429 9 N 9.345263 12.848200 15.736994 9.505801 11.253902 10 C 3.802583 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351335 2.387160 3.818179 12 C 3.569763 2.876075 6.369549 2.406329 1.450888 13 C 4.990072 2.363666 4.129338 2.416665 2.826818 14 C 3.953254 4.138982 6.363691 2.815960 5.007963 15 C 1.744572 4.162240 7.820735 2.981312 4.308986 16 C 5.225157 1.351436 3.585376 3.725961 3.282197 17 C 6.219560 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260921 9.942679 4.323667 5.696693 19 C 6.536524 2.337062 2.342681 4.862683 4.317410 20 C 7.373669 4.107476 2.352155 4.144160 4.593085 21 C 5.820136 3.387937 5.775750 4.225249 1.341441 22 C 1.715290 6.012005 10.129725 5.047102 5.832904 23 C 7.480428 3.588236 1.340386 4.991880 4.852385 24 C 3.981070 7.642226 11.096852 5.128687 6.701255 25 C 7.009089 4.999082 6.173615 4.079909 2.086751 26 C 4.698521 8.732663 12.401770 6.498252 7.843665 27 C 4.972874 8.058150 11.025047 4.852113 6.793026 28 C 6.073786 10.007758 13.503491 7.428406 8.888485 29 C 6.290303 9.423046 12.245521 6.034560 7.973446 30 C 6.755980 10.316423 13.431511 7.228066 8.945042 31 C 8.189681 11.715344 14.696614 8.467161 10.206933 32 H 2.789427 2.388260 6.068824 3.304396 4.041813 33 H 3.266466 3.868690 7.410786 2.536625 2.078904 34 H 3.217326 2.282697 6.429240 3.350205 2.061176 35 H 4.400420 4.969121 6.902019 2.509081 5.191868 36 H 4.818661 3.953025 5.428994 3.121179 5.134182 37 H 3.891869 4.676223 7.063301 3.836921 5.915731 38 H 5.159593 4.537282 6.320084 0.973348 2.547329 39 H 6.418893 4.489447 4.494680 2.348216 3.909478 40 H 6.953978 2.580216 2.608357 5.832385 4.986591 41 H 8.325982 5.190396 2.590270 4.773604 5.423679 42 H 5.677642 2.969956 5.834105 4.872688 2.128591 43 H 2.451437 6.818913 11.089970 6.079195 6.630691 44 H 7.964962 5.998183 6.591708 4.683119 3.127516 45 H 4.424200 8.706071 12.639431 6.988197 8.073245 46 H 4.904730 7.434135 10.098601 3.923692 6.121002 47 H 6.774717 10.869654 14.500008 8.468433 9.801493 48 H 7.116441 9.900628 12.364517 6.202352 8.288891 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960599 13.052126 0.000000 10 C 3.212866 2.969903 4.411979 10.374916 0.000000 11 C 2.488273 4.469067 5.834435 10.046925 1.555572 12 C 3.591301 2.427731 3.601601 10.460337 1.547726 13 C 4.647683 3.294069 4.151084 11.797867 1.531821 14 C 2.992466 5.403113 6.896019 10.062948 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534452 16 C 5.514756 4.082651 4.243392 12.911664 2.561610 17 C 5.450048 3.619075 4.525528 12.160051 2.551310 18 C 1.380652 6.098839 7.853435 6.862630 4.405063 19 C 6.840149 4.972789 4.702741 14.201487 3.854650 20 C 6.787308 4.587932 4.959994 13.510331 3.842446 21 C 6.101787 2.198885 1.322839 12.518660 3.526191 22 C 2.315789 6.493414 7.948660 7.761834 4.760168 23 C 7.360925 5.157985 5.022190 14.445918 4.320777 24 C 2.460618 6.875483 8.792204 5.387744 5.526987 25 C 6.532715 1.321998 1.355525 12.113155 4.072706 26 C 3.739844 8.073413 9.902955 4.831535 6.815476 27 C 2.842026 6.699666 8.797331 4.832311 5.589234 28 C 4.878043 8.965963 10.884164 3.509087 7.921398 29 C 4.226322 7.747110 9.885357 3.508827 6.890286 30 C 5.071021 8.819099 10.875216 2.595990 7.952594 31 C 6.474973 9.978705 12.060581 1.158044 9.282778 32 H 3.328704 4.933721 5.913558 10.941294 2.140816 33 H 3.035356 2.721091 4.204856 9.489681 2.159667 34 H 3.997066 3.302526 3.914460 11.067850 2.200608 35 H 2.751843 5.337167 7.093673 9.272191 2.809909 36 H 4.032468 5.492052 6.787192 11.025302 2.769114 37 H 3.215190 6.409156 7.848768 10.085254 3.494348 38 H 3.798362 2.055042 4.152652 9.742038 1.936747 39 H 5.212524 3.576124 4.907216 11.446007 2.725015 40 H 7.583196 5.776613 5.184815 15.052149 4.715175 41 H 7.523306 5.202400 5.604506 13.909106 4.717944 42 H 6.401402 3.226317 2.155155 13.074467 3.916612 43 H 3.358685 7.324004 8.676273 7.724989 5.770629 44 H 7.265867 2.101910 2.150981 12.362320 4.910848 45 H 4.092489 8.464283 10.135925 5.635980 7.100351 46 H 2.469692 5.934506 8.094087 5.651556 4.806119 47 H 5.842811 9.922848 11.778902 3.488853 8.902480 48 H 4.861613 7.895651 10.096797 3.487799 7.224796 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530758 3.902220 3.059923 0.000000 15 C 1.507533 2.889381 3.861649 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840995 4.494031 17 C 3.548535 3.660883 1.395490 3.583319 4.888722 18 C 3.670966 4.424877 5.880402 4.269853 2.216357 19 C 4.441316 4.372700 2.449605 4.854397 5.829367 20 C 4.723045 4.816339 2.436794 4.643027 6.144894 21 C 4.797915 2.527951 3.431181 6.002980 5.393876 22 C 3.914111 4.505998 6.162177 4.777051 2.434731 23 C 5.056832 5.074229 2.788956 5.162054 6.512680 24 C 4.940031 5.572431 7.019643 5.312293 3.585315 25 C 5.598242 3.473840 4.010426 6.515948 6.180156 26 C 6.159280 6.717850 8.317077 6.569279 4.720264 27 C 5.225168 5.824409 7.024726 5.364568 4.127697 28 C 7.354381 7.857383 9.422424 7.643494 5.971432 29 C 6.588546 7.106114 8.298954 6.631593 5.513343 30 C 7.537472 8.025574 9.413563 7.669328 6.301404 31 C 8.921389 9.363537 10.722143 8.981328 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642378 34 H 2.721649 1.089879 2.897611 4.203668 3.033275 35 H 2.160537 4.172174 3.510136 1.090486 2.737817 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162247 4.697344 4.010191 1.092017 2.722436 38 H 3.227511 2.449939 2.685971 3.766268 3.750237 39 H 3.735004 3.917207 2.133553 3.577349 4.908378 40 H 5.159449 5.044433 3.426071 5.646113 6.479834 41 H 5.604013 5.735712 3.423558 5.339398 6.999063 42 H 4.942005 2.860827 3.752141 6.229927 5.528639 43 H 4.948876 5.363710 7.158854 5.825775 3.494297 44 H 6.457716 4.456934 4.797649 7.243124 7.037777 45 H 6.334179 6.887994 8.583613 6.863383 4.839163 46 H 4.580775 5.215338 6.173533 4.622929 3.727902 47 H 8.291586 8.765431 10.410255 8.612287 6.866437 48 H 7.060282 7.543248 8.550225 6.972183 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402094 4.185389 6.869795 4.129220 4.805179 22 C 6.652093 7.247072 1.368373 8.007701 8.521401 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745807 1.475049 9.258109 9.116973 25 C 4.534246 4.153607 7.384460 5.130805 4.785976 26 C 9.125750 9.106610 2.508056 10.487238 10.473685 27 C 8.099212 7.516210 2.484381 9.395364 8.888541 28 C 10.321729 10.101007 3.778912 11.674630 11.479447 29 C 9.422699 8.687740 3.763801 10.700497 10.047373 30 C 10.454067 9.913448 4.266665 11.770856 11.286154 31 C 11.808065 11.139154 5.704595 13.109404 12.500489 32 H 2.765946 3.846524 4.315013 3.985862 4.811415 33 H 4.123113 4.471007 3.659644 5.449165 5.722612 34 H 2.942032 4.210159 4.680623 4.229905 5.209974 35 H 4.551625 3.774516 4.071404 5.567810 4.933605 36 H 3.381428 2.958688 5.335339 4.156499 3.803197 37 H 4.574520 4.589585 4.290077 5.532196 5.540496 38 H 3.962716 2.851585 4.917872 5.012652 4.165618 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335507 4.693763 7.094878 3.997537 5.205013 43 H 7.567634 8.282148 2.213683 8.914731 9.544898 44 H 5.408494 4.672909 8.125110 5.877461 5.188543 45 H 9.249188 9.498270 2.735442 10.614031 10.840226 46 H 7.330520 6.551109 2.673396 8.581747 7.912443 47 H 11.257760 11.134417 4.655195 12.619601 12.511546 48 H 9.761889 8.771624 4.633867 10.984003 10.096340 21 22 23 24 25 21 C 0.000000 22 C 6.837617 0.000000 23 C 4.756609 8.826062 0.000000 24 C 7.934316 2.536681 9.768364 0.000000 25 C 2.091511 7.702224 5.217844 8.162789 0.000000 26 C 9.018131 3.022591 11.072157 1.401365 9.328195 27 C 8.100020 3.766760 9.714111 1.400857 7.980398 28 C 10.094419 4.404391 12.174930 2.421961 10.202313 29 C 9.280793 4.948093 10.948943 2.422024 8.981791 30 C 10.212184 5.203037 12.118500 2.791754 10.044093 31 C 11.474513 6.616790 13.395526 4.229700 11.163026 32 H 4.769777 4.230505 4.838549 5.697218 5.924848 33 H 3.245744 3.817176 6.102059 4.692268 3.888669 34 H 2.642763 4.444619 5.188140 5.971786 4.134687 35 H 6.321323 4.869953 5.694308 4.863359 6.510844 36 H 5.984580 5.798473 4.302639 6.375293 6.461721 37 H 6.875167 4.677866 5.930699 5.330836 7.535790 38 H 3.770895 5.622240 5.057091 5.622975 3.251054 39 H 4.680622 7.217162 3.372270 7.354248 4.238214 40 H 4.581342 8.524375 2.163054 9.986767 5.829424 41 H 5.641987 9.388797 2.141532 9.781216 5.300255 42 H 1.081185 6.861744 4.882287 8.273490 3.152428 43 H 7.557360 1.079922 9.796667 2.941691 8.488249 44 H 3.135850 8.551604 5.751297 8.774881 1.080504 45 H 9.162733 2.726970 11.317242 2.161992 9.694709 46 H 7.454674 4.031070 8.803291 2.146684 7.218685 47 H 10.968870 5.068207 13.169580 3.406310 11.139075 48 H 9.609972 5.890341 11.100716 3.406705 9.085962 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805532 6.152492 8.075696 7.531509 8.391743 33 H 5.792458 4.971320 6.891856 6.215614 7.072695 34 H 7.002650 6.439363 8.235009 7.760623 8.567893 35 H 6.183755 4.662286 7.124172 5.845634 6.978154 36 H 7.651055 6.349285 8.708678 7.584812 8.678710 37 H 6.461507 5.534585 7.555118 6.775324 7.690713 38 H 6.961878 5.267054 7.824631 6.356978 7.560518 39 H 8.745048 6.945534 9.631516 8.025135 9.310916 40 H 11.157682 10.230735 12.393441 11.562704 12.577945 41 H 11.162469 9.422379 12.094532 10.502174 11.793665 42 H 9.287545 8.600558 10.443455 9.836025 10.691535 43 H 2.916126 4.304248 4.246807 5.302427 5.276924 44 H 9.946998 8.448499 10.720299 9.340936 10.442147 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398313 3.329253 0.000000 34 H 9.946579 2.562209 1.782545 0.000000 35 H 8.226736 3.061651 4.269410 4.699610 0.000000 36 H 9.963271 2.502437 4.747915 4.521917 1.777485 37 H 9.003313 2.488118 4.909121 4.831505 1.774753 38 H 8.740980 4.038715 2.567895 3.507069 3.450580 39 H 10.467906 4.300905 4.513772 4.670745 3.444589 40 H 13.942985 4.520700 6.127514 4.696287 6.453967 41 H 12.943884 5.785601 6.577218 6.217411 5.484792 42 H 12.000564 4.678442 3.636492 2.534679 6.707169 43 H 6.618995 5.166602 4.632088 5.206458 5.932550 44 H 11.472966 6.864987 4.778287 5.186482 7.124804 45 H 4.587357 6.825852 5.996985 7.006686 6.639207 46 H 4.600729 5.592509 4.467739 5.939487 3.821855 47 H 2.674337 8.951086 7.786572 9.075090 8.138910 48 H 2.673181 8.067921 6.701271 8.300511 6.074002 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095286 4.632514 2.390029 0.000000 40 H 4.975801 6.201103 5.988400 4.955787 0.000000 41 H 4.460377 6.230056 4.724907 2.501819 4.297649 42 H 6.205317 6.991515 4.582182 5.346312 4.212432 43 H 6.842735 5.655009 6.600563 8.272120 9.365265 44 H 7.148482 8.296890 3.768112 4.599100 6.604729 45 H 7.950836 6.661260 7.481972 9.248867 11.196659 46 H 5.533140 4.945203 4.345765 5.923636 9.468745 47 H 9.688983 8.460665 8.858900 10.691124 13.301295 48 H 7.840262 7.199026 6.449472 8.003755 11.902760 41 42 43 44 45 41 H 0.000000 42 H 6.127974 0.000000 43 H 10.431171 7.512967 0.000000 44 H 5.503115 4.168857 9.340940 0.000000 45 H 11.600623 9.310389 2.267097 10.392816 0.000000 46 H 8.400494 8.022547 4.774044 7.655177 4.295394 47 H 13.147669 11.271120 4.702796 11.667556 2.461274 48 H 10.446560 10.255708 6.322302 9.330607 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617401 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728321434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000002 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000826 -0.000003140 -0.000001931 2 9 0.000000528 -0.000002422 -0.000000170 3 9 -0.000000292 0.000001272 0.000000616 4 8 -0.000000339 0.000001417 0.000000679 5 7 0.000000139 -0.000001150 0.000003140 6 7 0.000000172 -0.000000187 -0.000001638 7 7 -0.000000312 0.000000327 0.000004107 8 7 -0.000000242 -0.000001285 0.000005248 9 7 -0.000000432 0.000002747 -0.000001127 10 6 -0.000000116 0.000000104 0.000000207 11 6 0.000000270 -0.000000616 -0.000001594 12 6 0.000000104 -0.000001365 0.000001461 13 6 0.000000012 0.000000329 0.000000387 14 6 -0.000000047 0.000001113 -0.000002703 15 6 0.000000246 -0.000001089 -0.000001611 16 6 0.000000110 -0.000000860 0.000000098 17 6 -0.000000386 0.000001911 0.000000696 18 6 0.000000376 -0.000001102 -0.000001666 19 6 0.000000176 -0.000000613 0.000000306 20 6 -0.000000514 0.000002256 0.000000754 21 6 0.000000126 -0.000002034 0.000003889 22 6 0.000000616 -0.000002760 -0.000001966 23 6 -0.000000256 0.000000987 0.000000490 24 6 0.000000135 -0.000000300 -0.000001580 25 6 -0.000000212 0.000000095 0.000005134 26 6 0.000000341 -0.000001153 -0.000001950 27 6 -0.000000181 0.000001320 -0.000000996 28 6 0.000000272 -0.000000329 -0.000001958 29 6 -0.000000310 0.000002150 -0.000000962 30 6 -0.000000191 0.000001251 -0.000001313 31 6 -0.000000497 0.000002083 -0.000001095 32 1 0.000000405 -0.000001449 -0.000001924 33 1 0.000000195 -0.000001448 0.000001572 34 1 0.000000476 -0.000002556 0.000001057 35 1 -0.000000272 0.000001985 -0.000002397 36 1 -0.000000146 0.000001489 -0.000002703 37 1 0.000000106 0.000000652 -0.000004009 38 1 -0.000000409 0.000001517 0.000001875 39 1 -0.000000667 0.000002906 0.000000805 40 1 0.000000303 -0.000001598 0.000000037 41 1 -0.000000761 0.000003479 0.000000982 42 1 0.000000444 -0.000003155 0.000003451 43 1 0.000000878 -0.000003759 -0.000002055 44 1 -0.000000599 0.000001044 0.000006199 45 1 0.000000625 -0.000002389 -0.000002419 46 1 -0.000000356 0.000001951 -0.000000752 47 1 0.000000307 -0.000000981 -0.000002174 48 1 -0.000000647 0.000003353 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000049 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 16 17 18 94 DE= -8.59D-11 DEPred=-1.04D-10 R= 8.26D-01 Trust test= 8.26D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00076 0.00266 0.00300 0.00463 0.00593 Eigenvalues --- 0.00886 0.00943 0.01359 0.01487 0.01498 Eigenvalues --- 0.01593 0.01848 0.01971 0.02089 0.02112 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02197 Eigenvalues --- 0.02202 0.02214 0.02219 0.02239 0.02247 Eigenvalues --- 0.02273 0.02282 0.02303 0.02310 0.02491 Eigenvalues --- 0.02504 0.02693 0.02798 0.02972 0.04096 Eigenvalues --- 0.04880 0.05163 0.05298 0.05636 0.05705 Eigenvalues --- 0.05739 0.05833 0.06727 0.07076 0.07258 Eigenvalues --- 0.07832 0.08469 0.08889 0.09266 0.12329 Eigenvalues --- 0.14337 0.15023 0.15253 0.15954 0.15993 Eigenvalues --- 0.16000 0.16001 0.16006 0.16009 0.16012 Eigenvalues --- 0.16039 0.16051 0.16105 0.16299 0.17256 Eigenvalues --- 0.17665 0.20158 0.20445 0.20935 0.22068 Eigenvalues --- 0.22484 0.22754 0.23046 0.23730 0.24088 Eigenvalues --- 0.24245 0.24440 0.24911 0.25000 0.25139 Eigenvalues --- 0.25441 0.25967 0.26594 0.26893 0.27988 Eigenvalues --- 0.28585 0.29318 0.30138 0.30995 0.31663 Eigenvalues --- 0.32560 0.33744 0.34098 0.34258 0.34558 Eigenvalues --- 0.34572 0.34629 0.35000 0.35120 0.35253 Eigenvalues --- 0.35459 0.35484 0.35545 0.35622 0.35669 Eigenvalues --- 0.35702 0.35859 0.35934 0.36346 0.36665 Eigenvalues --- 0.37071 0.40116 0.41180 0.42125 0.42760 Eigenvalues --- 0.42994 0.43454 0.44447 0.46029 0.46204 Eigenvalues --- 0.46544 0.46847 0.47286 0.47553 0.47684 Eigenvalues --- 0.48132 0.49558 0.50142 0.51037 0.52137 Eigenvalues --- 0.52944 0.53376 0.55349 0.56529 0.60590 Eigenvalues --- 0.63706 0.66279 1.30329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.83392521D-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=F Rises=F RFO-DIIS coefs: 0.98332 0.01668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.331149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550698 2.613049 2 9 0 -3.555461 -0.924299 1.740447 3 9 0 -6.938794 -0.986700 -1.491148 4 8 0 -0.783501 0.306824 -1.221859 5 7 0 -2.203790 2.004647 0.784500 6 7 0 1.569207 -1.036959 0.238665 7 7 0 -1.994668 2.742611 -0.325286 8 7 0 -3.829746 3.466273 0.764815 9 7 0 8.696822 0.780388 -1.731155 10 6 0 -1.506663 -0.179494 -0.116710 11 6 0 -0.867565 -1.537867 0.290946 12 6 0 -1.387740 0.834059 1.046916 13 6 0 -2.976274 -0.397508 -0.489789 14 6 0 -0.783453 -2.491121 -0.903813 15 6 0 0.498722 -1.349542 0.899591 16 6 0 -3.934628 -0.764335 0.453193 17 6 0 -3.420323 -0.237574 -1.803042 18 6 0 2.669100 -0.932661 1.066648 19 6 0 -5.270062 -0.968429 0.152980 20 6 0 -4.752094 -0.433350 -2.158065 21 6 0 -3.306626 2.438564 1.412936 22 6 0 2.416192 -1.173735 2.389662 23 6 0 -5.651860 -0.795508 -1.168841 24 6 0 3.973886 -0.574166 0.479464 25 6 0 -2.993507 3.608018 -0.292570 26 6 0 5.158060 -0.666342 1.223142 27 6 0 4.034263 -0.132058 -0.848427 28 6 0 6.375314 -0.316812 0.660589 29 6 0 5.247074 0.218479 -1.422353 30 6 0 6.420960 0.127777 -0.666395 31 6 0 7.681620 0.489258 -1.256104 32 1 0 -1.519496 -1.969444 1.057602 33 1 0 -0.343409 1.144271 1.131749 34 1 0 -1.718790 0.407348 1.993574 35 1 0 -0.125091 -2.073228 -1.666103 36 1 0 -1.773497 -2.650960 -1.336809 37 1 0 -0.383533 -3.455377 -0.583227 38 1 0 -1.026486 1.241705 -1.341706 39 1 0 -2.695105 0.039284 -2.559138 40 1 0 -5.980300 -1.248902 0.920504 41 1 0 -5.093694 -0.310210 -3.178591 42 1 0 -3.674690 1.985494 2.323000 43 1 0 3.095483 -1.143390 3.228634 44 1 0 -3.115066 4.364804 -1.054139 45 1 0 5.135326 -1.024853 2.246423 46 1 0 3.117402 -0.064923 -1.421946 47 1 0 7.289521 -0.391339 1.238466 48 1 0 5.290744 0.562794 -2.449503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740727 4.679108 0.000000 4 O 4.531287 4.239656 6.295503 0.000000 5 N 4.975456 3.364457 6.045411 2.987524 0.000000 6 N 2.561246 5.341372 8.682215 3.078006 4.876967 7 N 5.885786 4.488826 6.301696 2.864232 1.349055 8 N 7.044975 4.506020 5.880860 4.817530 2.186429 9 N 9.345262 12.848207 15.736985 9.505797 11.253918 10 C 3.802583 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114851 6.351336 2.387160 3.818179 12 C 3.569767 2.876077 6.369547 2.406330 1.450887 13 C 4.990076 2.363666 4.129338 2.416664 2.826816 14 C 3.953254 4.138970 6.363684 2.815963 5.007962 15 C 1.744572 4.162243 7.820737 2.981308 4.308990 16 C 5.225166 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260929 9.942679 4.323661 5.696704 19 C 6.536533 2.337062 2.342681 4.862683 4.317409 20 C 7.373674 4.107476 2.352155 4.144161 4.593079 21 C 5.820151 3.387924 5.775706 4.225236 1.341441 22 C 1.715290 6.012016 10.129730 5.047096 5.832914 23 C 7.480436 3.588236 1.340386 4.991880 4.852381 24 C 3.981070 7.642233 11.096850 5.128681 6.701268 25 C 7.009092 4.999085 6.173599 4.079900 2.086752 26 C 4.698521 8.732674 12.401770 6.498248 7.843687 27 C 4.972874 8.058153 11.025040 4.852105 6.793031 28 C 6.073786 10.007768 13.503488 7.428402 8.888506 29 C 6.290303 9.423049 12.245512 6.034553 7.973453 30 C 6.755979 10.316430 13.431505 7.228061 8.945057 31 C 8.189680 11.715351 14.696606 8.467156 10.206948 32 H 2.789427 2.388254 6.068831 3.304396 4.041812 33 H 3.266466 3.868691 7.410785 2.536626 2.078904 34 H 3.217337 2.282700 6.429238 3.350206 2.061176 35 H 4.400420 4.969110 6.902008 2.509084 5.191869 36 H 4.818661 3.953007 5.428985 3.121185 5.134178 37 H 3.891870 4.676210 7.063295 3.836924 5.915730 38 H 5.159586 4.537285 6.320088 0.973348 2.547327 39 H 6.418895 4.489447 4.494679 2.348217 3.909470 40 H 6.953989 2.580217 2.608357 5.832385 4.986592 41 H 8.325987 5.190396 2.590270 4.773604 5.423670 42 H 5.677664 2.969929 5.834041 4.872672 2.128591 43 H 2.451437 6.818926 11.089978 6.079188 6.630702 44 H 7.964962 5.998189 6.591698 4.683110 3.127517 45 H 4.424200 8.706084 12.639434 6.988194 8.073271 46 H 4.904729 7.434135 10.098592 3.923682 6.120997 47 H 6.774716 10.869666 14.500007 8.468430 9.801519 48 H 7.116441 9.900629 12.364505 6.202345 8.288893 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050151 2.253778 0.000000 9 N 7.614844 10.960600 13.052155 0.000000 10 C 3.212867 2.969908 4.411963 10.374918 0.000000 11 C 2.488272 4.469071 5.834422 10.046925 1.555573 12 C 3.591311 2.427730 3.601600 10.460352 1.547727 13 C 4.647681 3.294079 4.151054 11.797865 1.531821 14 C 2.992465 5.403118 6.895996 10.062946 2.546798 15 C 1.296329 4.946012 6.476563 8.869401 2.534452 16 C 5.514757 4.082664 4.243366 12.911665 2.561610 17 C 5.450045 3.619082 4.525483 12.160042 2.551310 18 C 1.380651 6.098839 7.853453 6.862629 4.405064 19 C 6.840149 4.972802 4.702705 14.201485 3.854650 20 C 6.787304 4.587941 4.959941 13.510320 3.842446 21 C 6.101797 2.198885 1.322838 12.518691 3.526175 22 C 2.315789 6.493412 7.948682 7.761833 4.760169 23 C 7.360923 5.157996 5.022141 14.445911 4.320777 24 C 2.460618 6.875483 8.792226 5.387744 5.526989 25 C 6.532716 1.321998 1.355526 12.113167 4.072699 26 C 3.739842 8.073420 9.902991 4.831535 6.815479 27 C 2.842028 6.699658 8.797339 4.832310 5.589233 28 C 4.878042 8.965970 10.884201 3.509087 7.921402 29 C 4.226324 7.747104 9.885369 3.508827 6.890286 30 C 5.071021 8.819100 10.875242 2.595990 7.952596 31 C 6.474973 9.978707 12.060609 1.158044 9.282780 32 H 3.328704 4.933724 5.913544 10.941294 2.140817 33 H 3.035369 2.721084 4.204863 9.489701 2.159667 34 H 3.997080 3.302526 3.914461 11.067869 2.200609 35 H 2.751842 5.337173 7.093652 9.272190 2.809909 36 H 4.032467 5.492059 6.787159 11.025300 2.769113 37 H 3.215189 6.409161 7.848747 10.085251 3.494348 38 H 3.798355 2.055044 4.152638 9.742033 1.936747 39 H 5.212519 3.576127 4.907171 11.445995 2.725016 40 H 7.583196 5.776627 5.184785 15.052150 4.715175 41 H 7.523301 5.202406 5.604448 13.909091 4.717944 42 H 6.401416 3.226317 2.155155 13.074508 3.916593 43 H 3.358685 7.324001 8.676301 7.724988 5.770630 44 H 7.265865 2.101910 2.150981 12.362325 4.910843 45 H 4.092487 8.464295 10.135971 5.635980 7.100356 46 H 2.469695 5.934490 8.094080 5.651556 4.806116 47 H 5.842809 9.922859 11.778948 3.488853 8.902484 48 H 4.861615 7.895640 10.096800 3.487799 7.224794 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494033 17 C 3.548537 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424889 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854386 5.829369 20 C 4.723047 4.816337 2.436794 4.643024 6.144894 21 C 4.797904 2.527950 3.431151 6.002959 5.393880 22 C 3.914110 4.506007 6.162180 4.777050 2.434731 23 C 5.056833 5.074228 2.788956 5.162047 6.512682 24 C 4.940031 5.572444 7.019643 5.312291 3.585314 25 C 5.598236 3.473839 4.010416 6.515938 6.180155 26 C 6.159278 6.717869 8.317079 6.569272 4.720263 27 C 5.225169 5.824417 7.024722 5.364572 4.127698 28 C 7.354380 7.857402 9.422424 7.643488 5.971431 29 C 6.588547 7.106123 8.298950 6.631596 5.513344 30 C 7.537471 8.025589 9.413561 7.669326 6.301404 31 C 8.921389 9.363551 10.722141 8.981327 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189657 2.642383 34 H 2.721651 1.089879 2.897611 4.203669 3.033285 35 H 2.160537 4.172178 3.510128 1.090486 2.737818 36 H 2.170087 4.239848 2.691127 1.092347 3.443567 37 H 2.162247 4.697345 4.010187 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766271 3.750231 39 H 3.735008 3.917205 2.133553 3.577354 4.908378 40 H 5.159447 5.044433 3.426071 5.646101 6.479837 41 H 5.604016 5.735709 3.423558 5.339398 6.999064 42 H 4.941989 2.860827 3.752101 6.229900 5.528646 43 H 4.948876 5.363720 7.158858 5.825774 3.494297 44 H 6.457711 4.456933 4.797642 7.243115 7.037775 45 H 6.334175 6.888016 8.583617 6.863372 4.839161 46 H 4.580778 5.215339 6.173526 4.622939 3.727904 47 H 8.291584 8.765452 10.410257 8.612279 6.866436 48 H 7.060284 7.543254 8.550219 6.972189 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767520 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402066 4.185350 6.869816 4.129185 4.805134 22 C 6.652100 7.247073 1.368373 8.007709 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910844 7.745802 1.475049 9.258110 9.116968 25 C 4.534242 4.153586 7.384467 5.130798 4.785955 26 C 9.125755 9.106607 2.508055 10.487242 10.473681 27 C 8.099211 7.516201 2.484381 9.395361 8.888532 28 C 10.321734 10.101002 3.778912 11.674633 11.479442 29 C 9.422698 8.687731 3.763801 10.700494 10.047363 30 C 10.454069 9.913440 4.266664 11.770856 11.286145 31 C 11.808066 11.139146 5.704594 13.109403 12.500479 32 H 2.765947 3.846531 4.315013 3.985865 4.811423 33 H 4.123114 4.471005 3.659658 5.449165 5.722610 34 H 2.942033 4.210158 4.680640 4.229904 5.209972 35 H 4.551614 3.774511 4.071403 5.567798 4.933597 36 H 3.381412 2.958689 5.335338 4.156483 3.803195 37 H 4.574511 4.589586 4.290075 5.532186 5.540495 38 H 3.962720 2.851588 4.917864 5.012656 4.165622 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335462 4.693714 7.094907 3.997482 5.204954 43 H 7.567643 8.282149 2.213683 8.914741 9.544901 44 H 5.408494 4.672892 8.125112 5.877459 5.188526 45 H 9.249195 9.498268 2.735442 10.614038 10.840224 46 H 7.330516 6.551099 2.673396 8.581741 7.912432 47 H 11.257766 11.134413 4.655195 12.619605 12.511541 48 H 9.761885 8.771612 4.633867 10.983997 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756566 8.826068 0.000000 24 C 7.934341 2.536681 9.768362 0.000000 25 C 2.091511 7.702231 5.217829 8.162797 0.000000 26 C 9.018170 3.022592 11.072157 1.401365 9.328214 27 C 8.100033 3.766759 9.714104 1.400857 7.980395 28 C 10.094458 4.404391 12.174928 2.421961 10.202333 29 C 9.280810 4.948092 10.948936 2.422024 8.981790 30 C 10.212213 5.203036 12.118494 2.791754 10.044103 31 C 11.474543 6.616789 13.395520 4.229700 11.163037 32 H 4.769762 4.230506 4.838555 5.697218 5.924843 33 H 3.245753 3.817184 6.102058 4.692285 3.888669 34 H 2.642764 4.444635 5.188138 5.971805 4.134688 35 H 6.321306 4.869952 5.694297 4.863358 6.510834 36 H 5.984550 5.798472 4.302629 6.375291 6.461708 37 H 6.875149 4.677864 5.930693 5.330833 7.535781 38 H 3.770884 5.622232 5.057095 5.622967 3.251046 39 H 4.680585 7.217160 3.372270 7.354241 4.238189 40 H 4.581312 8.524385 2.163054 9.986771 5.829421 41 H 5.641940 9.388797 2.141532 9.781209 5.300228 42 H 1.081185 6.861779 4.882226 8.273524 3.152428 43 H 7.557391 1.079922 9.796674 2.941691 8.488259 44 H 3.135850 8.551607 5.751288 8.774884 1.080504 45 H 9.162779 2.726972 11.317245 2.161992 9.694736 46 H 7.454673 4.031069 8.803283 2.146684 7.218670 47 H 10.968916 5.068208 13.169579 3.406310 11.139101 48 H 9.609980 5.890340 11.100706 3.406705 9.085954 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152494 8.075694 7.531511 8.391743 33 H 5.792482 4.971331 6.891879 6.215628 7.072714 34 H 7.002674 6.439375 8.235033 7.760637 8.567912 35 H 6.183748 4.662291 7.124166 5.845638 6.978153 36 H 7.651049 6.349289 8.708672 7.584815 8.678708 37 H 6.461496 5.534591 7.555109 6.775328 7.690710 38 H 6.961875 5.267042 7.824628 6.356968 7.560511 39 H 8.745042 6.945523 9.631508 8.025123 9.310905 40 H 11.157689 10.230735 12.393447 11.562703 12.577946 41 H 11.162462 9.422368 12.094523 10.502160 11.793652 42 H 9.287594 8.600578 10.443505 9.836050 10.691574 43 H 2.916128 4.304246 4.246808 5.302425 5.276923 44 H 9.947012 8.448491 10.720313 9.340930 10.442152 45 H 1.084505 3.404045 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398332 3.329249 0.000000 34 H 9.946599 2.562207 1.782545 0.000000 35 H 8.226735 3.061651 4.269419 4.699614 0.000000 36 H 9.963269 2.502437 4.747917 4.521913 1.777485 37 H 9.003311 2.488117 4.909125 4.831507 1.774753 38 H 8.740973 4.038715 2.567892 3.507068 3.450583 39 H 10.467894 4.300913 4.513770 4.670744 3.444589 40 H 13.942987 4.520702 6.127514 4.696287 6.453954 41 H 12.943870 5.785610 6.577215 6.217408 5.484786 42 H 12.000604 4.678421 3.636504 2.534681 6.707147 43 H 6.618994 5.166602 4.632095 5.206475 5.932550 44 H 11.472971 6.864983 4.778286 5.186482 7.124795 45 H 4.587357 6.825849 5.997011 7.006714 6.639197 46 H 4.600729 5.592512 4.467743 5.939492 3.821866 47 H 2.674336 8.951084 7.786598 9.075117 8.138902 48 H 2.673181 8.067923 6.701281 8.300521 6.074010 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801172 0.000000 39 H 3.095297 4.632520 2.390031 0.000000 40 H 4.975783 6.201092 5.988404 4.955788 0.000000 41 H 4.460379 6.230057 4.724910 2.501819 4.297650 42 H 6.205276 6.991491 4.582170 5.346269 4.212380 43 H 6.842734 5.655008 6.600554 8.272118 9.365278 44 H 7.148473 8.296883 3.768104 4.599078 6.604731 45 H 7.950825 6.661244 7.481970 9.248863 11.196669 46 H 5.533149 4.945217 4.345748 5.923623 9.468741 47 H 9.688975 8.460652 8.858899 10.691117 13.301302 48 H 7.840268 7.199035 6.449459 8.003741 11.902756 41 42 43 44 45 41 H 0.000000 42 H 6.127914 0.000000 43 H 10.431172 7.513010 0.000000 44 H 5.503092 4.168857 9.340945 0.000000 45 H 11.600619 9.310448 2.267102 10.392838 0.000000 46 H 8.400481 8.022552 4.774041 7.655156 4.295394 47 H 13.147661 11.271178 4.702797 11.667577 2.461274 48 H 10.446543 10.255723 6.322300 9.330592 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733922549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2246 2048. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000715 -0.000003169 -0.000001811 2 9 0.000000457 -0.000002413 -0.000000110 3 9 -0.000000217 0.000001292 0.000000636 4 8 -0.000000405 0.000001402 0.000000733 5 7 -0.000000043 -0.000001164 0.000002947 6 7 0.000000230 -0.000000208 -0.000001518 7 7 -0.000000393 0.000000081 0.000003697 8 7 0.000000035 -0.000001119 0.000005402 9 7 -0.000000384 0.000002793 -0.000001124 10 6 0.000000147 0.000000003 0.000000249 11 6 0.000000078 -0.000000529 -0.000001527 12 6 0.000000211 -0.000001422 0.000001451 13 6 -0.000000050 0.000000422 0.000000456 14 6 -0.000000040 0.000000989 -0.000002790 15 6 0.000000321 -0.000001064 -0.000001798 16 6 0.000000173 -0.000000889 0.000000184 17 6 -0.000000585 0.000001955 0.000000508 18 6 0.000000346 -0.000001087 -0.000001774 19 6 0.000000049 -0.000000607 0.000000184 20 6 -0.000000420 0.000002281 0.000000819 21 6 0.000000103 -0.000001934 0.000004034 22 6 0.000000740 -0.000002763 -0.000001985 23 6 -0.000000295 0.000000953 0.000000486 24 6 0.000000138 -0.000000297 -0.000001573 25 6 -0.000000322 0.000000096 0.000005363 26 6 0.000000185 -0.000001134 -0.000001958 27 6 -0.000000283 0.000001208 -0.000000918 28 6 0.000000244 -0.000000403 -0.000001590 29 6 -0.000000576 0.000002130 -0.000001032 30 6 -0.000000196 0.000001277 -0.000001309 31 6 -0.000000202 0.000002110 -0.000001278 32 1 0.000000443 -0.000001401 -0.000001999 33 1 0.000000181 -0.000001406 0.000001603 34 1 0.000000453 -0.000002630 0.000001018 35 1 -0.000000243 0.000002022 -0.000002393 36 1 -0.000000110 0.000001472 -0.000002675 37 1 0.000000129 0.000000676 -0.000004004 38 1 -0.000000426 0.000001559 0.000001876 39 1 -0.000000596 0.000002872 0.000000828 40 1 0.000000330 -0.000001591 0.000000062 41 1 -0.000000766 0.000003460 0.000001005 42 1 0.000000455 -0.000003117 0.000003439 43 1 0.000000872 -0.000003727 -0.000002064 44 1 -0.000000566 0.000001007 0.000006203 45 1 0.000000646 -0.000002339 -0.000002506 46 1 -0.000000323 0.000001949 -0.000000713 47 1 0.000000375 -0.000000970 -0.000002209 48 1 -0.000000614 0.000003373 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000080 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 16 17 18 95 DE= 3.50D-11 DEPred=-1.33D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00068 0.00259 0.00425 0.00506 0.00611 Eigenvalues --- 0.00883 0.00940 0.01357 0.01481 0.01497 Eigenvalues --- 0.01590 0.01848 0.01961 0.02090 0.02113 Eigenvalues --- 0.02148 0.02154 0.02186 0.02189 0.02196 Eigenvalues --- 0.02203 0.02214 0.02219 0.02238 0.02248 Eigenvalues --- 0.02273 0.02282 0.02304 0.02310 0.02476 Eigenvalues --- 0.02503 0.02692 0.02798 0.02961 0.04097 Eigenvalues --- 0.04883 0.05134 0.05300 0.05638 0.05702 Eigenvalues --- 0.05745 0.05825 0.06740 0.07058 0.07125 Eigenvalues --- 0.07795 0.08419 0.08852 0.09265 0.12273 Eigenvalues --- 0.14295 0.15035 0.15305 0.15956 0.15994 Eigenvalues --- 0.16000 0.16001 0.16006 0.16009 0.16012 Eigenvalues --- 0.16034 0.16051 0.16106 0.16283 0.17248 Eigenvalues --- 0.17620 0.20051 0.20417 0.21250 0.22076 Eigenvalues --- 0.22508 0.22761 0.23053 0.23740 0.24086 Eigenvalues --- 0.24238 0.24502 0.24912 0.24998 0.25122 Eigenvalues --- 0.25432 0.25962 0.26605 0.26926 0.28032 Eigenvalues --- 0.28574 0.29301 0.30156 0.31035 0.31675 Eigenvalues --- 0.32604 0.33739 0.34095 0.34292 0.34559 Eigenvalues --- 0.34575 0.34669 0.34994 0.35101 0.35183 Eigenvalues --- 0.35457 0.35483 0.35530 0.35619 0.35682 Eigenvalues --- 0.35700 0.35862 0.35933 0.36360 0.36683 Eigenvalues --- 0.37059 0.40148 0.40960 0.42148 0.42745 Eigenvalues --- 0.42973 0.43470 0.44459 0.46015 0.46128 Eigenvalues --- 0.46528 0.46805 0.47288 0.47555 0.47683 Eigenvalues --- 0.48103 0.49555 0.49932 0.51067 0.52242 Eigenvalues --- 0.52944 0.53326 0.55352 0.56527 0.60574 Eigenvalues --- 0.63476 0.66234 1.30405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.09201876D-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= 6.78454475D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 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-0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.654318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757804 -1.550708 2.613040 2 9 0 -3.555455 -0.924284 1.740452 3 9 0 -6.938807 -0.986704 -1.491123 4 8 0 -0.783510 0.306809 -1.221881 5 7 0 -2.203777 2.004644 0.784484 6 7 0 1.569204 -1.036965 0.238659 7 7 0 -1.994676 2.742595 -0.325315 8 7 0 -3.829703 3.466306 0.764840 9 7 0 8.696821 0.780413 -1.731130 10 6 0 -1.506665 -0.179503 -0.116725 11 6 0 -0.867568 -1.537876 0.290932 12 6 0 -1.387730 0.834054 1.046896 13 6 0 -2.976280 -0.397514 -0.489792 14 6 0 -0.783452 -2.491129 -0.903828 15 6 0 0.498717 -1.349551 0.899581 16 6 0 -3.934629 -0.764330 0.453199 17 6 0 -3.420335 -0.237591 -1.803044 18 6 0 2.669093 -0.932665 1.066646 19 6 0 -5.270066 -0.968422 0.152995 20 6 0 -4.752109 -0.433367 -2.158058 21 6 0 -3.306583 2.438591 1.412953 22 6 0 2.416182 -1.173741 2.389659 23 6 0 -5.651871 -0.795513 -1.168826 24 6 0 3.973880 -0.574164 0.479468 25 6 0 -2.993495 3.608024 -0.292573 26 6 0 5.158054 -0.666348 1.223147 27 6 0 4.034260 -0.132044 -0.848419 28 6 0 6.375308 -0.316812 0.660599 29 6 0 5.247071 0.218499 -1.422339 30 6 0 6.420957 0.127790 -0.666380 31 6 0 7.681618 0.489277 -1.256084 32 1 0 -1.519501 -1.969454 1.057586 33 1 0 -0.343397 1.144263 1.131720 34 1 0 -1.718773 0.407347 1.993558 35 1 0 -0.125086 -2.073235 -1.666114 36 1 0 -1.773494 -2.650968 -1.336828 37 1 0 -0.383533 -3.455385 -0.583240 38 1 0 -1.026496 1.241689 -1.341732 39 1 0 -2.695121 0.039256 -2.559147 40 1 0 -5.980299 -1.248886 0.920526 41 1 0 -5.093715 -0.310235 -3.178583 42 1 0 -3.674626 1.985537 2.323034 43 1 0 3.095470 -1.143394 3.228633 44 1 0 -3.115063 4.364805 -1.054146 45 1 0 5.135318 -1.024870 2.246424 46 1 0 3.117400 -0.064903 -1.421938 47 1 0 7.289515 -0.391345 1.238477 48 1 0 5.290743 0.562825 -2.449485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444999 0.000000 3 F 8.740713 4.679107 0.000000 4 O 4.531295 4.239657 6.295503 0.000000 5 N 4.975451 3.364451 6.045416 2.987525 0.000000 6 N 2.561247 5.341367 8.682219 3.078014 4.876956 7 N 5.885790 4.488811 6.301683 2.864229 1.349055 8 N 7.044962 4.506031 5.880918 4.817548 2.186429 9 N 9.345262 12.848195 15.737000 9.505803 11.253892 10 C 3.802583 2.863800 5.661158 1.407417 2.463461 11 C 2.834463 3.114858 6.351335 2.387160 3.818180 12 C 3.569763 2.876074 6.369549 2.406329 1.450888 13 C 4.990070 2.363666 4.129338 2.416664 2.826819 14 C 3.953254 4.138988 6.363695 2.815957 5.007963 15 C 1.744572 4.162238 7.820734 2.981315 4.308985 16 C 5.225153 1.351436 3.585376 3.725961 3.282196 17 C 6.219559 3.611948 3.610832 2.754446 3.633584 18 C 2.535022 6.260917 9.942678 4.323670 5.696689 19 C 6.536519 2.337062 2.342681 4.862683 4.317410 20 C 7.373666 4.107476 2.352155 4.144160 4.593086 21 C 5.820134 3.387938 5.775756 4.225251 1.341441 22 C 1.715290 6.012000 10.129722 5.047106 5.832902 23 C 7.480424 3.588236 1.340386 4.991880 4.852386 24 C 3.981070 7.642222 11.096854 5.128690 6.701249 25 C 7.009090 4.999080 6.173616 4.079910 2.086751 26 C 4.698521 8.732661 12.401771 6.498259 7.843671 27 C 4.972873 8.058143 11.025049 4.852110 6.793005 28 C 6.073786 10.007755 13.503493 7.428413 8.888488 29 C 6.290302 9.423039 12.245525 6.034558 7.973426 30 C 6.755979 10.316418 13.431515 7.228068 8.945034 31 C 8.189680 11.715340 14.696618 8.467163 10.206924 32 H 2.789427 2.388262 6.068821 3.304395 4.041816 33 H 3.266469 3.868689 7.410786 2.536625 2.078904 34 H 3.217323 2.282697 6.429241 3.350205 2.061176 35 H 4.400419 4.969126 6.902026 2.509079 5.191868 36 H 4.818661 3.953033 5.428999 3.121174 5.134183 37 H 3.891870 4.676228 7.063303 3.836920 5.915732 38 H 5.159596 4.537282 6.320085 0.973348 2.547329 39 H 6.418893 4.489447 4.494680 2.348216 3.909480 40 H 6.953972 2.580216 2.608357 5.832385 4.986591 41 H 8.325980 5.190396 2.590270 4.773604 5.423680 42 H 5.677637 2.969960 5.834114 4.872690 2.128591 43 H 2.451437 6.818907 11.089967 6.079199 6.630689 44 H 7.964963 5.998182 6.591708 4.683119 3.127516 45 H 4.424200 8.706070 12.639431 6.988207 8.073261 46 H 4.904728 7.434126 10.098604 3.923683 6.120968 47 H 6.774717 10.869653 14.500011 8.468442 9.801503 48 H 7.116440 9.900620 12.364522 6.202346 8.288862 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960592 13.052114 0.000000 10 C 3.212866 2.969902 4.411981 10.374915 0.000000 11 C 2.488273 4.469067 5.834437 10.046926 1.555573 12 C 3.591298 2.427731 3.601602 10.460329 1.547726 13 C 4.647683 3.294067 4.151088 11.797869 1.531821 14 C 2.992467 5.403111 6.896022 10.062950 2.546799 15 C 1.296329 4.946012 6.476562 8.869402 2.534452 16 C 5.514756 4.082648 4.243395 12.911663 2.561610 17 C 5.450051 3.619074 4.525534 12.160056 2.551310 18 C 1.380651 6.098839 7.853431 6.862629 4.405063 19 C 6.840149 4.972786 4.702745 14.201488 3.854650 20 C 6.787310 4.587931 4.960001 13.510338 3.842446 21 C 6.101783 2.198885 1.322839 12.518647 3.526193 22 C 2.315789 6.493415 7.948657 7.761833 4.760168 23 C 7.360926 5.157983 5.022196 14.445922 4.320777 24 C 2.460618 6.875481 8.792198 5.387744 5.526986 25 C 6.532714 1.321998 1.355525 12.113146 4.072707 26 C 3.739842 8.073424 9.902961 4.831536 6.815479 27 C 2.842028 6.699646 8.797308 4.832311 5.589228 28 C 4.878042 8.965971 10.884167 3.509087 7.921401 29 C 4.226324 7.747091 9.885333 3.508828 6.890282 30 C 5.071021 8.819094 10.875206 2.595990 7.952593 31 C 6.474973 9.978699 12.060569 1.158044 9.282777 32 H 3.328704 4.933721 5.913562 10.941295 2.140817 33 H 3.035351 2.721091 4.204855 9.489670 2.159667 34 H 3.997061 3.302526 3.914460 11.067839 2.200609 35 H 2.751842 5.337165 7.093676 9.272193 2.809909 36 H 4.032468 5.492048 6.787196 11.025305 2.769113 37 H 3.215191 6.409155 7.848771 10.085259 3.494348 38 H 3.798363 2.055041 4.152653 9.742038 1.936747 39 H 5.212527 3.576124 4.907222 11.446015 2.725015 40 H 7.583195 5.776611 5.184818 15.052149 4.715175 41 H 7.523308 5.202398 5.604514 13.909116 4.717944 42 H 6.401398 3.226317 2.155155 13.074451 3.916616 43 H 3.358685 7.324005 8.676268 7.724987 5.770629 44 H 7.265866 2.101910 2.150981 12.362312 4.910848 45 H 4.092485 8.464305 10.135943 5.635981 7.100356 46 H 2.469696 5.934471 8.094051 5.651557 4.806109 47 H 5.842809 9.922864 11.778913 3.488853 8.902484 48 H 4.861615 7.895621 10.096762 3.487799 7.224789 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902219 3.059926 0.000000 15 C 1.507533 2.889380 3.861649 2.489867 0.000000 16 C 3.167265 3.064963 1.393635 3.840999 4.494029 17 C 3.548534 3.660883 1.395490 3.583319 4.888722 18 C 3.670965 4.424873 5.880402 4.269853 2.216357 19 C 4.441316 4.372700 2.449605 4.854402 5.829366 20 C 4.723044 4.816339 2.436794 4.643029 6.144893 21 C 4.797918 2.527951 3.431185 6.002983 5.393875 22 C 3.914111 4.505996 6.162175 4.777051 2.434731 23 C 5.056832 5.074229 2.788956 5.162058 6.512679 24 C 4.940031 5.572425 7.019643 5.312294 3.585314 25 C 5.598243 3.473840 4.010427 6.515949 6.180156 26 C 6.159278 6.717854 8.317079 6.569272 4.720263 27 C 5.225170 5.824392 7.024724 5.364578 4.127698 28 C 7.354380 7.857384 9.422426 7.643489 5.971431 29 C 6.588548 7.106097 8.298953 6.631602 5.513344 30 C 7.537472 8.025567 9.413564 7.669330 6.301404 31 C 8.921389 9.363528 10.722145 8.981331 7.721544 32 H 1.095004 2.806623 2.643402 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189651 2.642377 34 H 2.721650 1.089879 2.897611 4.203669 3.033272 35 H 2.160537 4.172173 3.510140 1.090486 2.737817 36 H 2.170087 4.239850 2.691137 1.092347 3.443567 37 H 2.162246 4.697344 4.010192 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766266 3.750238 39 H 3.735002 3.917208 2.133553 3.577347 4.908379 40 H 5.159450 5.044432 3.426071 5.646119 6.479832 41 H 5.604012 5.735712 3.423558 5.339399 6.999064 42 H 4.942009 2.860828 3.752147 6.229933 5.528637 43 H 4.948876 5.363708 7.158852 5.825775 3.494297 44 H 6.457717 4.456934 4.797649 7.243123 7.037778 45 H 6.334174 6.888006 8.583616 6.863369 4.839160 46 H 4.580779 5.215310 6.173529 4.622948 3.727904 47 H 8.291584 8.765437 10.410259 8.612279 6.866436 48 H 7.060285 7.543226 8.550223 6.972197 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767525 0.000000 19 C 1.383896 2.789571 7.991638 0.000000 20 C 2.756169 1.392114 8.106926 2.428071 0.000000 21 C 3.402098 4.185395 6.869789 4.129225 4.805185 22 C 6.652089 7.247073 1.368373 8.007697 8.521401 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745810 1.475049 9.258108 9.116976 25 C 4.534245 4.153609 7.384459 5.130805 4.785979 26 C 9.125749 9.106614 2.508055 10.487237 10.473688 27 C 8.099209 7.516212 2.484381 9.395362 8.888544 28 C 10.321729 10.101012 3.778912 11.674630 11.479452 29 C 9.422696 8.687744 3.763801 10.700496 10.047378 30 C 10.454066 9.913452 4.266664 11.770856 11.286159 31 C 11.808064 11.139159 5.704594 13.109405 12.500495 32 H 2.765945 3.846521 4.315013 3.985860 4.811411 33 H 4.123113 4.471007 3.659640 5.449165 5.722612 34 H 2.942032 4.210160 4.680616 4.229905 5.209975 35 H 4.551630 3.774521 4.071403 5.567817 4.933611 36 H 3.381435 2.958687 5.335339 4.156506 3.803198 37 H 4.574524 4.589585 4.290078 5.532199 5.540496 38 H 3.962716 2.851586 4.917874 5.012652 4.165619 39 H 3.355049 1.083638 6.547198 3.873173 2.148358 40 H 2.153591 3.872204 8.656404 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400547 1.083203 42 H 3.335514 4.693770 7.094871 3.997546 5.205021 43 H 7.567630 8.282148 2.213683 8.914727 9.544897 44 H 5.408493 4.672910 8.125109 5.877460 5.188544 45 H 9.249188 9.498273 2.735442 10.614030 10.840228 46 H 7.330515 6.551110 2.673395 8.581744 7.912446 47 H 11.257761 11.134423 4.655195 12.619601 12.511551 48 H 9.761885 8.771627 4.633866 10.984002 10.096346 21 22 23 24 25 21 C 0.000000 22 C 6.837612 0.000000 23 C 4.756615 8.826060 0.000000 24 C 7.934308 2.536681 9.768365 0.000000 25 C 2.091511 7.702223 5.217846 8.162785 0.000000 26 C 9.018135 3.022592 11.072158 1.401365 9.328205 27 C 8.099997 3.766757 9.714112 1.400856 7.980376 28 C 10.094420 4.404391 12.174933 2.421961 10.202321 29 C 9.280770 4.948090 10.948946 2.422024 8.981769 30 C 10.212173 5.203036 12.118503 2.791754 10.044086 31 C 11.474500 6.616789 13.395530 4.229700 11.163018 32 H 4.769781 4.230505 4.838546 5.697218 5.924850 33 H 3.245743 3.817176 6.102059 4.692261 3.888669 34 H 2.642763 4.444613 5.188141 5.971778 4.134688 35 H 6.321326 4.869952 5.694315 4.863359 6.510844 36 H 5.984586 5.798473 4.302643 6.375293 6.461721 37 H 6.875170 4.677866 5.930701 5.330838 7.535790 38 H 3.770897 5.622243 5.057092 5.622976 3.251055 39 H 4.680627 7.217164 3.372270 7.354253 4.238217 40 H 4.581346 8.524370 2.163054 9.986765 5.829424 41 H 5.641993 9.388797 2.141532 9.781221 5.300258 42 H 1.081185 6.861736 4.882296 8.273479 3.152428 43 H 7.557354 1.079922 9.796664 2.941690 8.488248 44 H 3.135850 8.551605 5.751298 8.774879 1.080504 45 H 9.162747 2.726973 11.317242 2.161991 9.694731 46 H 7.454639 4.031067 8.803293 2.146683 7.218649 47 H 10.968877 5.068208 13.169583 3.406310 11.139091 48 H 9.609940 5.890338 11.100719 3.406705 9.085929 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437946 32 H 6.805530 6.152495 8.075694 7.531511 8.391744 33 H 5.792464 4.971297 6.891858 6.215592 7.072685 34 H 7.002650 6.439345 8.235007 7.760605 8.567883 35 H 6.183747 4.662297 7.124166 5.845643 6.978156 36 H 7.651049 6.349294 8.708673 7.584820 8.678711 37 H 6.461497 5.534601 7.555112 6.775339 7.690718 38 H 6.961887 5.267044 7.824639 6.356970 7.560518 39 H 8.745054 6.945538 9.631523 8.025140 9.310922 40 H 11.157681 10.230733 12.393440 11.562702 12.577943 41 H 11.162473 9.422385 12.094539 10.502181 11.793672 42 H 9.287544 8.600534 10.443452 9.836001 10.691521 43 H 2.916128 4.304243 4.246808 5.302423 5.276922 44 H 9.947010 8.448478 10.720309 9.340915 10.442142 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398302 3.329256 0.000000 34 H 9.946569 2.562213 1.782545 0.000000 35 H 8.226738 3.061651 4.269406 4.699610 0.000000 36 H 9.963273 2.502437 4.747913 4.521920 1.777485 37 H 9.003318 2.488117 4.909120 4.831507 1.774753 38 H 8.740979 4.038715 2.567894 3.507069 3.450578 39 H 10.467913 4.300901 4.513772 4.670746 3.444591 40 H 13.942985 4.520699 6.127514 4.696287 6.453974 41 H 12.943893 5.785597 6.577218 6.217411 5.484798 42 H 12.000548 4.678448 3.636490 2.534679 6.707173 43 H 6.618992 5.166602 4.632087 5.206452 5.932549 44 H 11.472960 6.864988 4.778287 5.186482 7.124804 45 H 4.587357 6.825847 5.997001 7.006693 6.639192 46 H 4.600729 5.592513 4.467702 5.939461 3.821876 47 H 2.674336 8.951084 7.786580 9.075092 8.138901 48 H 2.673181 8.067925 6.701241 8.300489 6.074018 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963686 4.801168 0.000000 39 H 3.095281 4.632512 2.390031 0.000000 40 H 4.975810 6.201108 5.988400 4.955787 0.000000 41 H 4.460376 6.230055 4.724908 2.501819 4.297649 42 H 6.205326 6.991520 4.582184 5.346319 4.212440 43 H 6.842736 5.655011 6.600566 8.272122 9.365259 44 H 7.148481 8.296890 3.768112 4.599103 6.604728 45 H 7.950822 6.661240 7.481986 9.248873 11.196657 46 H 5.533157 4.945232 4.345744 5.923638 9.468742 47 H 9.688974 8.460653 8.858912 10.691132 13.301294 48 H 7.840276 7.199048 6.449456 8.003760 11.902759 41 42 43 44 45 41 H 0.000000 42 H 6.127983 0.000000 43 H 10.431171 7.512957 0.000000 44 H 5.503117 4.168857 9.340940 0.000000 45 H 11.600626 9.310399 2.267105 10.392841 0.000000 46 H 8.400500 8.022514 4.774038 7.655140 4.295394 47 H 13.147676 11.271123 4.702798 11.667575 2.461275 48 H 10.446568 10.255676 6.322297 9.330573 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728895487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000864 -0.000003150 -0.000002034 2 9 0.000000535 -0.000002430 -0.000000204 3 9 -0.000000389 0.000001265 0.000000579 4 8 -0.000000241 0.000001451 0.000000623 5 7 0.000000051 -0.000001190 0.000003161 6 7 -0.000000011 -0.000000200 -0.000001580 7 7 -0.000000282 0.000000294 0.000004252 8 7 -0.000000201 -0.000001314 0.000005214 9 7 -0.000000608 0.000002699 -0.000001054 10 6 -0.000000260 0.000000084 0.000000301 11 6 0.000000279 -0.000000441 -0.000001545 12 6 0.000000161 -0.000001358 0.000001490 13 6 -0.000000143 0.000000264 0.000000329 14 6 -0.000000045 0.000001077 -0.000002701 15 6 0.000000308 -0.000001101 -0.000001655 16 6 0.000000239 -0.000000819 0.000000038 17 6 -0.000000284 0.000001877 0.000000813 18 6 0.000000383 -0.000001143 -0.000001531 19 6 0.000000163 -0.000000610 0.000000270 20 6 -0.000000507 0.000002257 0.000000653 21 6 0.000000309 -0.000002060 0.000003805 22 6 0.000000604 -0.000002758 -0.000001939 23 6 -0.000000203 0.000000976 0.000000648 24 6 0.000000157 -0.000000326 -0.000001578 25 6 -0.000000290 0.000000142 0.000005090 26 6 0.000000459 -0.000001100 -0.000001999 27 6 -0.000000103 0.000001381 -0.000001168 28 6 0.000000174 -0.000000333 -0.000001998 29 6 -0.000000305 0.000002110 -0.000000905 30 6 -0.000000262 0.000001240 -0.000001284 31 6 -0.000000306 0.000002130 -0.000001173 32 1 0.000000397 -0.000001447 -0.000001878 33 1 0.000000209 -0.000001453 0.000001600 34 1 0.000000483 -0.000002536 0.000000999 35 1 -0.000000271 0.000001976 -0.000002400 36 1 -0.000000153 0.000001486 -0.000002711 37 1 0.000000099 0.000000643 -0.000004031 38 1 -0.000000443 0.000001522 0.000001855 39 1 -0.000000680 0.000002935 0.000000805 40 1 0.000000305 -0.000001603 0.000000052 41 1 -0.000000772 0.000003492 0.000000947 42 1 0.000000398 -0.000003167 0.000003439 43 1 0.000000870 -0.000003755 -0.000002043 44 1 -0.000000620 0.000001055 0.000006213 45 1 0.000000639 -0.000002404 -0.000002348 46 1 -0.000000348 0.000001969 -0.000000763 47 1 0.000000304 -0.000001008 -0.000002151 48 1 -0.000000663 0.000003378 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001707 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 0.000000068 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 16 17 18 96 DE= -2.77D-11 DEPred=-2.65D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00085 0.00270 0.00306 0.00459 0.00606 Eigenvalues --- 0.00888 0.00943 0.01344 0.01484 0.01501 Eigenvalues --- 0.01599 0.01848 0.01972 0.02090 0.02113 Eigenvalues --- 0.02148 0.02154 0.02187 0.02190 0.02197 Eigenvalues --- 0.02202 0.02214 0.02219 0.02239 0.02248 Eigenvalues --- 0.02273 0.02282 0.02304 0.02311 0.02494 Eigenvalues --- 0.02505 0.02694 0.02798 0.03003 0.04095 Eigenvalues --- 0.04887 0.05170 0.05312 0.05636 0.05704 Eigenvalues --- 0.05741 0.05835 0.06730 0.07056 0.07280 Eigenvalues --- 0.07819 0.08453 0.08864 0.09272 0.12355 Eigenvalues --- 0.14384 0.15105 0.15323 0.15958 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16010 0.16012 Eigenvalues --- 0.16037 0.16051 0.16108 0.16294 0.17254 Eigenvalues --- 0.17643 0.20148 0.20420 0.21410 0.22067 Eigenvalues --- 0.22528 0.22751 0.23048 0.23723 0.24095 Eigenvalues --- 0.24238 0.24474 0.24916 0.25003 0.25186 Eigenvalues --- 0.25461 0.25968 0.26600 0.26932 0.28002 Eigenvalues --- 0.28649 0.29287 0.30189 0.31037 0.31722 Eigenvalues --- 0.32592 0.33802 0.34082 0.34252 0.34561 Eigenvalues --- 0.34575 0.34647 0.34993 0.35104 0.35215 Eigenvalues --- 0.35459 0.35483 0.35541 0.35621 0.35682 Eigenvalues --- 0.35701 0.35867 0.35931 0.36360 0.36652 Eigenvalues --- 0.37026 0.40145 0.41060 0.42147 0.42794 Eigenvalues --- 0.43065 0.43547 0.44439 0.46030 0.46248 Eigenvalues --- 0.46585 0.46914 0.47291 0.47563 0.47698 Eigenvalues --- 0.48151 0.49593 0.50035 0.51145 0.52226 Eigenvalues --- 0.52944 0.53362 0.55408 0.56527 0.60675 Eigenvalues --- 0.63599 0.66220 1.30537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.06792756D-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= 8.50723028D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13833 -0.00000 0.00000 -0.00000 -0.00000 -3.13833 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90007 -0.00000 0.00000 0.00001 0.00001 -2.90006 D6 -0.82120 0.00000 0.00000 0.00001 0.00001 -0.82120 D7 1.30089 0.00000 0.00000 0.00001 0.00001 1.30089 D8 3.02896 -0.00000 0.00000 -0.00002 -0.00002 3.02894 D9 0.01403 -0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01989 -0.00000 0.00000 -0.00002 -0.00002 -1.01991 D11 1.05745 -0.00000 0.00000 -0.00002 -0.00002 1.05743 D12 3.12681 -0.00000 0.00000 -0.00002 -0.00002 3.12679 D13 1.96646 -0.00000 0.00000 -0.00005 -0.00005 1.96642 D14 -2.23939 -0.00000 0.00000 -0.00005 -0.00005 -2.23944 D15 -0.17002 -0.00000 0.00000 -0.00005 -0.00005 -0.17007 D16 -0.01984 0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01907 0.00000 0.00000 0.00002 0.00002 -3.01905 D19 0.12969 0.00000 0.00000 0.00002 0.00002 0.12972 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 0.00000 -0.00001 -0.00001 -0.92874 D31 1.22458 -0.00000 0.00000 -0.00001 -0.00001 1.22457 D32 -3.00909 0.00000 0.00000 -0.00001 -0.00001 -3.00910 D33 -2.99481 -0.00000 0.00000 -0.00001 -0.00001 -2.99482 D34 -0.84150 -0.00000 0.00000 -0.00001 -0.00001 -0.84151 D35 1.20802 -0.00000 0.00000 -0.00001 -0.00001 1.20801 D36 1.16521 -0.00000 0.00000 -0.00001 -0.00001 1.16520 D37 -2.96466 -0.00000 0.00000 -0.00001 -0.00001 -2.96467 D38 -0.91515 -0.00000 0.00000 -0.00001 -0.00001 -0.91516 D39 1.29056 0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 0.00000 0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 -0.00000 -0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85338 -0.00000 0.00000 -0.00000 -0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25941 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0.00000 0.00000 0.00000 0.00000 -2.25667 D66 0.88163 -0.00000 0.00000 -0.00000 -0.00000 0.88163 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96531 -0.00000 0.00000 -0.00000 -0.00000 2.96531 D69 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D70 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D74 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13275 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95713 0.00000 0.00000 0.00002 0.00002 -2.95711 D90 0.18453 0.00000 0.00000 0.00002 0.00002 0.18456 D91 0.19263 0.00000 0.00000 0.00002 0.00002 0.19265 D92 -2.94890 0.00000 0.00000 0.00002 0.00002 -2.94887 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02109 -0.00000 0.00000 0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12436 -0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.310479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550696 2.613052 2 9 0 -3.555459 -0.924293 1.740451 3 9 0 -6.938795 -0.986704 -1.491141 4 8 0 -0.783501 0.306818 -1.221861 5 7 0 -2.203787 2.004649 0.784492 6 7 0 1.569206 -1.036960 0.238667 7 7 0 -1.994664 2.742610 -0.325297 8 7 0 -3.829745 3.466274 0.764797 9 7 0 8.696820 0.780396 -1.731153 10 6 0 -1.506663 -0.179495 -0.116710 11 6 0 -0.867566 -1.537867 0.290951 12 6 0 -1.387739 0.834061 1.046912 13 6 0 -2.976274 -0.397510 -0.489787 14 6 0 -0.783454 -2.491125 -0.903806 15 6 0 0.498722 -1.349542 0.899594 16 6 0 -3.934627 -0.764334 0.453196 17 6 0 -3.420323 -0.237580 -1.803040 18 6 0 2.669100 -0.932661 1.066650 19 6 0 -5.270062 -0.968428 0.152985 20 6 0 -4.752095 -0.433357 -2.158062 21 6 0 -3.306626 2.438567 1.412923 22 6 0 2.416193 -1.173733 2.389664 23 6 0 -5.651861 -0.795511 -1.168836 24 6 0 3.973885 -0.574165 0.479465 25 6 0 -2.993504 3.608016 -0.292586 26 6 0 5.158065 -0.666376 1.223131 27 6 0 4.034258 -0.132021 -0.848414 28 6 0 6.375318 -0.316844 0.660579 29 6 0 5.247067 0.218518 -1.422340 30 6 0 6.420959 0.127781 -0.666393 31 6 0 7.681619 0.489265 -1.256102 32 1 0 -1.519496 -1.969442 1.057608 33 1 0 -0.343408 1.144273 1.131743 34 1 0 -1.718788 0.407355 1.993572 35 1 0 -0.125091 -2.073236 -1.666096 36 1 0 -1.773499 -2.650965 -1.336802 37 1 0 -0.383535 -3.455381 -0.583216 38 1 0 -1.026484 1.241699 -1.341711 39 1 0 -2.695107 0.039275 -2.559138 40 1 0 -5.980299 -1.248898 0.920510 41 1 0 -5.093696 -0.310220 -3.178588 42 1 0 -3.674691 1.985500 2.322989 43 1 0 3.095484 -1.143385 3.228636 44 1 0 -3.115061 4.364799 -1.054158 45 1 0 5.135334 -1.024918 2.246402 46 1 0 3.117393 -0.064860 -1.421924 47 1 0 7.289528 -0.391398 1.238447 48 1 0 5.290734 0.562862 -2.449480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740727 4.679108 0.000000 4 O 4.531289 4.239656 6.295503 0.000000 5 N 4.975460 3.364458 6.045412 2.987523 0.000000 6 N 2.561247 5.341371 8.682215 3.078005 4.876965 7 N 5.885789 4.488827 6.301698 2.864232 1.349055 8 N 7.044980 4.506019 5.880855 4.817528 2.186430 9 N 9.345261 12.848204 15.736986 9.505795 11.253910 10 C 3.802585 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114851 6.351336 2.387160 3.818179 12 C 3.569771 2.876077 6.369547 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826816 14 C 3.953253 4.138969 6.363684 2.815963 5.007961 15 C 1.744572 4.162242 7.820737 2.981308 4.308990 16 C 5.225166 1.351436 3.585376 3.725961 3.282199 17 C 6.219565 3.611947 3.610832 2.754446 3.633576 18 C 2.535022 6.260927 9.942679 4.323661 5.696703 19 C 6.536533 2.337062 2.342682 4.862683 4.317410 20 C 7.373675 4.107476 2.352156 4.144161 4.593078 21 C 5.820156 3.387923 5.775702 4.225234 1.341441 22 C 1.715290 6.012015 10.129730 5.047097 5.832916 23 C 7.480437 3.588236 1.340386 4.991880 4.852381 24 C 3.981069 7.642231 11.096850 5.128681 6.701265 25 C 7.009096 4.999086 6.173598 4.079898 2.086752 26 C 4.698521 8.732676 12.401770 6.498253 7.843701 27 C 4.972872 8.058146 11.025038 4.852097 6.793007 28 C 6.073786 10.007769 13.503489 7.428406 8.888516 29 C 6.290301 9.423042 12.245511 6.034546 7.973431 30 C 6.755978 10.316427 13.431504 7.228059 8.945051 31 C 8.189679 11.715348 14.696606 8.467155 10.206942 32 H 2.789427 2.388253 6.068830 3.304396 4.041812 33 H 3.266470 3.868690 7.410784 2.536625 2.078904 34 H 3.217341 2.282700 6.429238 3.350206 2.061176 35 H 4.400419 4.969110 6.902009 2.509084 5.191869 36 H 4.818660 3.953006 5.428984 3.121184 5.134177 37 H 3.891868 4.676209 7.063294 3.836923 5.915730 38 H 5.159588 4.537285 6.320089 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909469 40 H 6.953989 2.580217 2.608357 5.832385 4.986593 41 H 8.325987 5.190395 2.590270 4.773604 5.423670 42 H 5.677669 2.969927 5.834035 4.872670 2.128590 43 H 2.451437 6.818925 11.089978 6.079189 6.630704 44 H 7.964966 5.998190 6.591698 4.683109 3.127517 45 H 4.424200 8.706090 12.639434 6.988203 8.073299 46 H 4.904727 7.434123 10.098589 3.923664 6.120955 47 H 6.774717 10.869670 14.500008 8.468437 9.801538 48 H 7.116439 9.900620 12.364503 6.202333 8.288858 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050149 2.253778 0.000000 9 N 7.614844 10.960591 13.052147 0.000000 10 C 3.212866 2.969908 4.411961 10.374916 0.000000 11 C 2.488272 4.469071 5.834421 10.046926 1.555573 12 C 3.591310 2.427730 3.601600 10.460347 1.547727 13 C 4.647680 3.294081 4.151050 11.797863 1.531821 14 C 2.992466 5.403118 6.895993 10.062949 2.546798 15 C 1.296329 4.946012 6.476563 8.869401 2.534452 16 C 5.514756 4.082666 4.243363 12.911663 2.561609 17 C 5.450044 3.619083 4.525478 12.160042 2.551310 18 C 1.380652 6.098838 7.853453 6.862629 4.405064 19 C 6.840148 4.972804 4.702702 14.201484 3.854650 20 C 6.787304 4.587942 4.959935 13.510320 3.842446 21 C 6.101795 2.198885 1.322838 12.518685 3.526174 22 C 2.315790 6.493413 7.948685 7.761832 4.760170 23 C 7.360922 5.157998 5.022136 14.445910 4.320777 24 C 2.460619 6.875480 8.792224 5.387743 5.526988 25 C 6.532714 1.321998 1.355526 12.113157 4.072698 26 C 3.739840 8.073434 9.903009 4.831535 6.815484 27 C 2.842030 6.699631 8.797313 4.832310 5.589225 28 C 4.878041 8.965981 10.884216 3.509087 7.921405 29 C 4.226326 7.747078 9.885343 3.508827 6.890279 30 C 5.071021 8.819092 10.875236 2.595990 7.952594 31 C 6.474973 9.978698 12.060602 1.158044 9.282778 32 H 3.328704 4.933725 5.913543 10.941294 2.140817 33 H 3.035367 2.721083 4.204864 9.489694 2.159667 34 H 3.997079 3.302525 3.914462 11.067864 2.200609 35 H 2.751843 5.337173 7.093650 9.272193 2.809909 36 H 4.032467 5.492058 6.787155 11.025304 2.769113 37 H 3.215191 6.409161 7.848745 10.085257 3.494348 38 H 3.798354 2.055044 4.152636 9.742028 1.936748 39 H 5.212520 3.576127 4.907165 11.445996 2.725016 40 H 7.583196 5.776630 5.184783 15.052148 4.715174 41 H 7.523301 5.202407 5.604441 13.909092 4.717944 42 H 6.401415 3.226317 2.155155 13.074502 3.916591 43 H 3.358685 7.324002 8.676305 7.724985 5.770631 44 H 7.265863 2.101910 2.150981 12.362314 4.910842 45 H 4.092482 8.464324 10.136005 5.635981 7.100363 46 H 2.469701 5.934442 8.094033 5.651556 4.806102 47 H 5.842807 9.922879 11.778974 3.488853 8.902490 48 H 4.861618 7.895598 10.096757 3.487799 7.224784 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059917 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494032 17 C 3.548537 3.660880 1.395490 3.583318 4.888722 18 C 3.670965 4.424888 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854386 5.829368 20 C 4.723047 4.816337 2.436794 4.643024 6.144894 21 C 4.797903 2.527950 3.431148 6.002957 5.393881 22 C 3.914111 4.506009 6.162180 4.777050 2.434731 23 C 5.056832 5.074227 2.788956 5.162047 6.512681 24 C 4.940031 5.572442 7.019642 5.312292 3.585314 25 C 5.598236 3.473839 4.010414 6.515937 6.180154 26 C 6.159276 6.717880 8.317081 6.569263 4.720261 27 C 5.225172 5.824399 7.024717 5.364586 4.127699 28 C 7.354378 7.857410 9.422426 7.643481 5.971430 29 C 6.588550 7.106107 8.298945 6.631608 5.513345 30 C 7.537471 8.025584 9.413560 7.669328 6.301404 31 C 8.921389 9.363547 10.722140 8.981330 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721652 1.089879 2.897611 4.203669 3.033286 35 H 2.160537 4.172178 3.510129 1.090486 2.737817 36 H 2.170087 4.239848 2.691126 1.092347 3.443567 37 H 2.162247 4.697346 4.010186 1.092017 2.722437 38 H 3.227511 2.449938 2.685975 3.766271 3.750231 39 H 3.735009 3.917205 2.133553 3.577354 4.908378 40 H 5.159447 5.044433 3.426071 5.646101 6.479836 41 H 5.604016 5.735708 3.423558 5.339398 6.999064 42 H 4.941988 2.860827 3.752097 6.229898 5.528646 43 H 4.948876 5.363721 7.158858 5.825774 3.494297 44 H 6.457710 4.456933 4.797642 7.243114 7.037774 45 H 6.334170 6.888038 8.583622 6.863354 4.839158 46 H 4.580784 5.215307 6.173517 4.622966 3.727907 47 H 8.291581 8.765467 10.410261 8.612267 6.866434 48 H 7.060288 7.543229 8.550212 6.972209 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767520 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402064 4.185345 6.869817 4.129182 4.805129 22 C 6.652100 7.247074 1.368373 8.007708 8.521403 23 C 2.362383 2.386055 8.617111 1.386681 1.385389 24 C 7.910842 7.745802 1.475049 9.258110 9.116968 25 C 4.534241 4.153584 7.384466 5.130798 4.785952 26 C 9.125757 9.106609 2.508055 10.487243 10.473682 27 C 8.099206 7.516198 2.484381 9.395357 8.888530 28 C 10.321735 10.101004 3.778912 11.674634 11.479443 29 C 9.422693 8.687728 3.763801 10.700490 10.047361 30 C 10.454067 9.913440 4.266664 11.770854 11.286145 31 C 11.808064 11.139146 5.704594 13.109402 12.500479 32 H 2.765946 3.846531 4.315013 3.985864 4.811422 33 H 4.123114 4.471005 3.659658 5.449165 5.722609 34 H 2.942033 4.210158 4.680639 4.229904 5.209972 35 H 4.551614 3.774512 4.071402 5.567799 4.933598 36 H 3.381412 2.958688 5.335338 4.156483 3.803194 37 H 4.574510 4.589585 4.290076 5.532185 5.540494 38 H 3.962721 2.851589 4.917864 5.012657 4.165623 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153592 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335458 4.693709 7.094908 3.997476 5.204948 43 H 7.567643 8.282149 2.213683 8.914741 9.544902 44 H 5.408494 4.672890 8.125111 5.877460 5.188524 45 H 9.249200 9.498271 2.735441 10.614040 10.840226 46 H 7.330507 6.551093 2.673396 8.581735 7.912428 47 H 11.257769 11.134416 4.655195 12.619608 12.511543 48 H 9.761878 8.771608 4.633867 10.983992 10.096325 21 22 23 24 25 21 C 0.000000 22 C 6.837645 0.000000 23 C 4.756561 8.826068 0.000000 24 C 7.934340 2.536681 9.768361 0.000000 25 C 2.091511 7.702234 5.217828 8.162794 0.000000 26 C 9.018186 3.022593 11.072158 1.401365 9.328231 27 C 8.100009 3.766756 9.714102 1.400857 7.980367 28 C 10.094471 4.404392 12.174929 2.421961 10.202346 29 C 9.280787 4.948089 10.948934 2.422024 8.981762 30 C 10.212208 5.203035 12.118494 2.791753 10.044096 31 C 11.474537 6.616788 13.395519 4.229700 11.163028 32 H 4.769762 4.230505 4.838554 5.697218 5.924843 33 H 3.245755 3.817187 6.102058 4.692283 3.888669 34 H 2.642765 4.444637 5.188138 5.971803 4.134688 35 H 6.321305 4.869951 5.694298 4.863359 6.510833 36 H 5.984547 5.798472 4.302629 6.375292 6.461706 37 H 6.875148 4.677864 5.930692 5.330836 7.535779 38 H 3.770882 5.622233 5.057096 5.622965 3.251044 39 H 4.680580 7.217161 3.372270 7.354242 4.238185 40 H 4.581310 8.524385 2.163054 9.986770 5.829422 41 H 5.641935 9.388798 2.141532 9.781209 5.300225 42 H 1.081185 6.861783 4.882220 8.273523 3.152428 43 H 7.557395 1.079922 9.796674 2.941690 8.488262 44 H 3.135850 8.551610 5.751287 8.774881 1.080504 45 H 9.162811 2.726976 11.317246 2.161991 9.694768 46 H 7.454631 4.031065 8.803279 2.146684 7.218620 47 H 10.968940 5.068210 13.169581 3.406310 11.139126 48 H 9.609944 5.890336 11.100703 3.406705 9.085909 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437947 32 H 6.805527 6.152497 8.075692 7.531513 8.391743 33 H 5.792495 4.971308 6.891889 6.215607 7.072708 34 H 7.002683 6.439359 8.235040 7.760622 8.567908 35 H 6.183739 4.662306 7.124159 5.845651 6.978155 36 H 7.651040 6.349302 8.708666 7.584827 8.678710 37 H 6.461483 5.534613 7.555100 6.775348 7.690716 38 H 6.961883 5.267025 7.824634 6.356952 7.560507 39 H 8.745044 6.945521 9.631510 8.025121 9.310906 40 H 11.157690 10.230731 12.393448 11.562699 12.577945 41 H 11.162463 9.422367 12.094525 10.502160 11.793653 42 H 9.287610 8.600557 10.443518 9.836029 10.691569 43 H 2.916132 4.304241 4.246810 5.302420 5.276921 44 H 9.947029 8.448461 10.720326 9.340899 10.442143 45 H 1.084505 3.404045 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398326 3.329250 0.000000 34 H 9.946594 2.562208 1.782545 0.000000 35 H 8.226738 3.061651 4.269418 4.699614 0.000000 36 H 9.963272 2.502437 4.747916 4.521914 1.777485 37 H 9.003317 2.488117 4.909125 4.831507 1.774753 38 H 8.740969 4.038715 2.567891 3.507068 3.450583 39 H 10.467895 4.300913 4.513770 4.670744 3.444590 40 H 13.942985 4.520701 6.127514 4.696287 6.453954 41 H 12.943871 5.785610 6.577214 6.217408 5.484787 42 H 12.000598 4.678421 3.636506 2.534682 6.707145 43 H 6.618991 5.166602 4.632097 5.206476 5.932549 44 H 11.472961 6.864983 4.778286 5.186483 7.124793 45 H 4.587357 6.825843 5.997038 7.006734 6.639178 46 H 4.600729 5.592518 4.467702 5.939465 3.821897 47 H 2.674336 8.951081 7.786616 9.075130 8.138890 48 H 2.673181 8.067928 6.701249 8.300499 6.074032 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801172 0.000000 39 H 3.095296 4.632520 2.390032 0.000000 40 H 4.975783 6.201090 5.988405 4.955788 0.000000 41 H 4.460378 6.230057 4.724911 2.501819 4.297649 42 H 6.205272 6.991489 4.582168 5.346264 4.212375 43 H 6.842734 5.655008 6.600555 8.272119 9.365277 44 H 7.148470 8.296881 3.768102 4.599075 6.604733 45 H 7.950808 6.661217 7.481986 9.248866 11.196671 46 H 5.533173 4.945257 4.345716 5.923618 9.468735 47 H 9.688963 8.460635 8.858910 10.691121 13.301305 48 H 7.840288 7.199066 6.449435 8.003737 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127908 0.000000 43 H 10.431173 7.513015 0.000000 44 H 5.503090 4.168857 9.340947 0.000000 45 H 11.600619 9.310479 2.267114 10.392871 0.000000 46 H 8.400479 8.022515 4.774034 7.655104 4.295394 47 H 13.147663 11.271201 4.702802 11.667602 2.461275 48 H 10.446543 10.255690 6.322294 9.330543 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894086 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735959663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000002 -0.000000 -0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2820 2632. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000003151 -0.000001904 2 9 0.000000429 -0.000002424 -0.000000081 3 9 -0.000000232 0.000001285 0.000000626 4 8 -0.000000379 0.000001407 0.000000709 5 7 -0.000000172 -0.000001030 0.000002860 6 7 0.000000163 -0.000000198 -0.000001463 7 7 -0.000000245 0.000000078 0.000003769 8 7 -0.000000075 -0.000001212 0.000005376 9 7 -0.000000365 0.000002801 -0.000001142 10 6 0.000000200 -0.000000027 0.000000264 11 6 0.000000078 -0.000000417 -0.000001551 12 6 0.000000312 -0.000001341 0.000001476 13 6 -0.000000150 0.000000407 0.000000361 14 6 -0.000000038 0.000000916 -0.000002818 15 6 0.000000382 -0.000001067 -0.000001755 16 6 0.000000218 -0.000000906 0.000000210 17 6 -0.000000571 0.000001964 0.000000534 18 6 0.000000332 -0.000001077 -0.000001771 19 6 0.000000029 -0.000000612 0.000000173 20 6 -0.000000447 0.000002270 0.000000793 21 6 0.000000234 -0.000002018 0.000004074 22 6 0.000000756 -0.000002808 -0.000001925 23 6 -0.000000267 0.000000977 0.000000464 24 6 0.000000163 -0.000000316 -0.000001553 25 6 -0.000000282 0.000000093 0.000005392 26 6 0.000000304 -0.000001139 -0.000001965 27 6 -0.000000270 0.000001300 -0.000001080 28 6 0.000000158 -0.000000376 -0.000001751 29 6 -0.000000371 0.000002100 -0.000000856 30 6 -0.000000025 0.000001351 -0.000001454 31 6 -0.000000538 0.000002006 -0.000001116 32 1 0.000000428 -0.000001405 -0.000001964 33 1 0.000000151 -0.000001416 0.000001623 34 1 0.000000433 -0.000002652 0.000001022 35 1 -0.000000244 0.000002031 -0.000002382 36 1 -0.000000097 0.000001465 -0.000002673 37 1 0.000000127 0.000000683 -0.000004022 38 1 -0.000000438 0.000001544 0.000001889 39 1 -0.000000589 0.000002885 0.000000847 40 1 0.000000337 -0.000001601 0.000000083 41 1 -0.000000770 0.000003467 0.000001019 42 1 0.000000380 -0.000003118 0.000003403 43 1 0.000000906 -0.000003722 -0.000002064 44 1 -0.000000582 0.000001024 0.000006199 45 1 0.000000628 -0.000002355 -0.000002467 46 1 -0.000000339 0.000001947 -0.000000710 47 1 0.000000355 -0.000000990 -0.000002181 48 1 -0.000000657 0.000003376 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001707 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 0.000000044 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 16 17 18 97 DE= -6.37D-12 DEPred=-2.31D-11 R= 2.76D-01 Trust test= 2.76D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00102 0.00264 0.00377 0.00471 0.00576 Eigenvalues --- 0.00888 0.00941 0.01343 0.01485 0.01500 Eigenvalues --- 0.01596 0.01848 0.01967 0.02090 0.02113 Eigenvalues --- 0.02148 0.02154 0.02187 0.02190 0.02197 Eigenvalues --- 0.02203 0.02214 0.02218 0.02239 0.02246 Eigenvalues --- 0.02273 0.02282 0.02305 0.02311 0.02489 Eigenvalues --- 0.02504 0.02693 0.02797 0.02986 0.04096 Eigenvalues --- 0.04878 0.05171 0.05308 0.05636 0.05700 Eigenvalues --- 0.05741 0.05835 0.06726 0.07037 0.07196 Eigenvalues --- 0.07786 0.08449 0.08838 0.09263 0.12328 Eigenvalues --- 0.14287 0.15001 0.15303 0.15959 0.15994 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16033 0.16053 0.16108 0.16294 0.17255 Eigenvalues --- 0.17591 0.20057 0.20443 0.21132 0.22074 Eigenvalues --- 0.22497 0.22767 0.23047 0.23732 0.24078 Eigenvalues --- 0.24233 0.24481 0.24913 0.24999 0.25179 Eigenvalues --- 0.25453 0.25966 0.26630 0.26921 0.28013 Eigenvalues --- 0.28577 0.29301 0.30162 0.31117 0.31659 Eigenvalues --- 0.32617 0.33736 0.34096 0.34260 0.34560 Eigenvalues --- 0.34577 0.34647 0.34993 0.35098 0.35212 Eigenvalues --- 0.35460 0.35483 0.35535 0.35622 0.35679 Eigenvalues --- 0.35702 0.35868 0.35929 0.36351 0.36673 Eigenvalues --- 0.37075 0.40117 0.41141 0.42137 0.42771 Eigenvalues --- 0.42970 0.43448 0.44455 0.46029 0.46191 Eigenvalues --- 0.46559 0.46861 0.47305 0.47569 0.47698 Eigenvalues --- 0.48118 0.49566 0.50071 0.51111 0.52215 Eigenvalues --- 0.52944 0.53336 0.55392 0.56529 0.60635 Eigenvalues --- 0.63722 0.66244 1.30560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.67995673D-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= 1.01504854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 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0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 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0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.798553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550697 2.613049 2 9 0 -3.555458 -0.924285 1.740453 3 9 0 -6.938801 -0.986714 -1.491131 4 8 0 -0.783507 0.306809 -1.221874 5 7 0 -2.203783 2.004649 0.784479 6 7 0 1.569205 -1.036960 0.238666 7 7 0 -1.994672 2.742600 -0.325318 8 7 0 -3.829717 3.466300 0.764812 9 7 0 8.696820 0.780406 -1.731141 10 6 0 -1.506664 -0.179500 -0.116719 11 6 0 -0.867567 -1.537871 0.290945 12 6 0 -1.387736 0.834060 1.046900 13 6 0 -2.976278 -0.397515 -0.489789 14 6 0 -0.783452 -2.491131 -0.903809 15 6 0 0.498719 -1.349543 0.899591 16 6 0 -3.934629 -0.764332 0.453199 17 6 0 -3.420330 -0.237594 -1.803043 18 6 0 2.669097 -0.932660 1.066650 19 6 0 -5.270064 -0.968428 0.152992 20 6 0 -4.752102 -0.433372 -2.158060 21 6 0 -3.306601 2.438589 1.412933 22 6 0 2.416188 -1.173734 2.389664 23 6 0 -5.651866 -0.795520 -1.168830 24 6 0 3.973883 -0.574163 0.479468 25 6 0 -2.993496 3.608023 -0.292590 26 6 0 5.158063 -0.666393 1.223130 27 6 0 4.034254 -0.131998 -0.848404 28 6 0 6.375317 -0.316859 0.660580 29 6 0 5.247064 0.218544 -1.422327 30 6 0 6.420957 0.127788 -0.666385 31 6 0 7.681617 0.489273 -1.256092 32 1 0 -1.519499 -1.969445 1.057603 33 1 0 -0.343404 1.144271 1.131728 34 1 0 -1.718784 0.407357 1.993561 35 1 0 -0.125089 -2.073241 -1.666100 36 1 0 -1.773496 -2.650973 -1.336807 37 1 0 -0.383533 -3.455385 -0.583217 38 1 0 -1.026492 1.241689 -1.341727 39 1 0 -2.695114 0.039255 -2.559144 40 1 0 -5.980299 -1.248893 0.920521 41 1 0 -5.093706 -0.310242 -3.178586 42 1 0 -3.674654 1.985533 2.323008 43 1 0 3.095479 -1.143384 3.228636 44 1 0 -3.115058 4.364803 -1.054164 45 1 0 5.135333 -1.024953 2.246394 46 1 0 3.117388 -0.064822 -1.421910 47 1 0 7.289529 -0.391429 1.238444 48 1 0 5.290730 0.562905 -2.449461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975459 3.364456 6.045415 2.987524 0.000000 6 N 2.561247 5.341369 8.682217 3.078010 4.876960 7 N 5.885793 4.488821 6.301692 2.864230 1.349055 8 N 7.044974 4.506033 5.880903 4.817541 2.186429 9 N 9.345261 12.848200 15.736993 9.505800 11.253900 10 C 3.802586 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351335 2.387160 3.818180 12 C 3.569771 2.876076 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953252 4.138979 6.363689 2.815960 5.007963 15 C 1.744572 4.162241 7.820736 2.981312 4.308988 16 C 5.225161 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942679 4.323667 5.696698 19 C 6.536527 2.337062 2.342682 4.862683 4.317411 20 C 7.373671 4.107476 2.352155 4.144160 4.593083 21 C 5.820148 3.387938 5.775739 4.225245 1.341441 22 C 1.715290 6.012009 10.129727 5.047104 5.832913 23 C 7.480431 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642227 11.096852 5.128687 6.701258 25 C 7.009096 4.999088 6.173617 4.079906 2.086751 26 C 4.698521 8.732673 12.401772 6.498263 7.843702 27 C 4.972872 8.058140 11.025043 4.852097 6.792987 28 C 6.073786 10.007766 13.503493 7.428415 8.888516 29 C 6.290300 9.423037 12.245517 6.034547 7.973411 30 C 6.755978 10.316423 13.431510 7.228064 8.945041 31 C 8.189679 11.715344 14.696613 8.467160 10.206931 32 H 2.789426 2.388258 6.068826 3.304396 4.041814 33 H 3.266472 3.868689 7.410786 2.536627 2.078904 34 H 3.217337 2.282697 6.429237 3.350206 2.061176 35 H 4.400418 4.969118 6.902017 2.509082 5.191868 36 H 4.818659 3.953020 5.428992 3.121180 5.134181 37 H 3.891866 4.676219 7.063299 3.836922 5.915731 38 H 5.159594 4.537284 6.320087 0.973348 2.547327 39 H 6.418895 4.489447 4.494680 2.348216 3.909475 40 H 6.953981 2.580216 2.608357 5.832385 4.986593 41 H 8.325984 5.190396 2.590270 4.773604 5.423676 42 H 5.677656 2.969952 5.834086 4.872683 2.128590 43 H 2.451438 6.818919 11.089974 6.079197 6.630701 44 H 7.964967 5.998191 6.591714 4.683116 3.127516 45 H 4.424201 8.706087 12.639433 6.988214 8.073308 46 H 4.904726 7.434117 10.098595 3.923659 6.120925 47 H 6.774718 10.869668 14.500011 8.468447 9.801543 48 H 7.116438 9.900614 12.364512 6.202330 8.288831 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960590 13.052124 0.000000 10 C 3.212866 2.969905 4.411976 10.374915 0.000000 11 C 2.488273 4.469069 5.834433 10.046926 1.555573 12 C 3.591303 2.427730 3.601601 10.460337 1.547726 13 C 4.647682 3.294075 4.151079 11.797866 1.531821 14 C 2.992467 5.403114 6.896014 10.062951 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514756 4.082658 4.243390 12.911663 2.561610 17 C 5.450048 3.619079 4.525517 12.160050 2.551310 18 C 1.380651 6.098840 7.853442 6.862629 4.405064 19 C 6.840149 4.972797 4.702737 14.201486 3.854650 20 C 6.787307 4.587937 4.959981 13.510330 3.842446 21 C 6.101788 2.198885 1.322839 12.518661 3.526187 22 C 2.315790 6.493418 7.948673 7.761831 4.760171 23 C 7.360924 5.157992 5.022181 14.445917 4.320777 24 C 2.460618 6.875481 8.792209 5.387743 5.526988 25 C 6.532713 1.321998 1.355526 12.113146 4.072706 26 C 3.739839 8.073446 9.903000 4.831535 6.815486 27 C 2.842032 6.699618 8.797287 4.832310 5.589221 28 C 4.878040 8.965991 10.884203 3.509087 7.921407 29 C 4.226327 7.747065 9.885315 3.508827 6.890276 30 C 5.071021 8.819092 10.875216 2.595990 7.952594 31 C 6.474973 9.978697 12.060579 1.158044 9.282777 32 H 3.328704 4.933723 5.913558 10.941294 2.140817 33 H 3.035358 2.721089 4.204858 9.489682 2.159667 34 H 3.997071 3.302526 3.914460 11.067853 2.200608 35 H 2.751843 5.337168 7.093668 9.272195 2.809909 36 H 4.032468 5.492054 6.787184 11.025306 2.769114 37 H 3.215191 6.409158 7.848764 10.085259 3.494348 38 H 3.798358 2.055042 4.152647 9.742033 1.936747 39 H 5.212523 3.576125 4.907203 11.446006 2.725015 40 H 7.583195 5.776622 5.184814 15.052148 4.715175 41 H 7.523305 5.202403 5.604491 13.909105 4.717944 42 H 6.401406 3.226317 2.155155 13.074472 3.916607 43 H 3.358685 7.324008 8.676287 7.724984 5.770632 44 H 7.265863 2.101910 2.150981 12.362307 4.910848 45 H 4.092479 8.464344 10.136004 5.635981 7.100368 46 H 2.469704 5.934415 8.094001 5.651556 4.806094 47 H 5.842806 9.922896 11.778966 3.488853 8.902494 48 H 4.861620 7.895577 10.096723 3.487799 7.224778 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.840992 4.494031 17 C 3.548536 3.660881 1.395490 3.583319 4.888722 18 C 3.670965 4.424883 5.880403 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854394 5.829367 20 C 4.723045 4.816338 2.436794 4.643027 6.144894 21 C 4.797914 2.527950 3.431174 6.002975 5.393879 22 C 3.914111 4.506007 6.162179 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162053 6.512681 24 C 4.940031 5.572435 7.019643 5.312293 3.585314 25 C 5.598242 3.473840 4.010427 6.515946 6.180156 26 C 6.159274 6.717880 8.317084 6.569257 4.720260 27 C 5.225174 5.824382 7.024718 5.364594 4.127700 28 C 7.354377 7.857408 9.422430 7.643478 5.971429 29 C 6.588551 7.106090 8.298946 6.631616 5.513345 30 C 7.537472 8.025575 9.413562 7.669330 6.301404 31 C 8.921389 9.363537 10.722143 8.981332 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642379 34 H 2.721651 1.089879 2.897609 4.203669 3.033280 35 H 2.160537 4.172175 3.510134 1.090486 2.737817 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685973 3.766269 3.750235 39 H 3.735005 3.917206 2.133553 3.577350 4.908378 40 H 5.159448 5.044432 3.426071 5.646109 6.479834 41 H 5.604014 5.735710 3.423558 5.339398 6.999064 42 H 4.942003 2.860827 3.752130 6.229921 5.528643 43 H 4.948877 5.363719 7.158857 5.825773 3.494298 44 H 6.457716 4.456933 4.797651 7.243122 7.037777 45 H 6.334167 6.888044 8.583624 6.863343 4.839155 46 H 4.580787 5.215281 6.173516 4.622982 3.727908 47 H 8.291580 8.765469 10.410265 8.612260 6.866433 48 H 7.060291 7.543207 8.550213 6.972221 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383896 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402090 4.185378 6.869803 4.129214 4.805166 22 C 6.652096 7.247075 1.368373 8.007704 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745806 1.475049 9.258109 9.116972 25 C 4.534250 4.153604 7.384463 5.130810 4.785975 26 C 9.125757 9.106614 2.508055 10.487243 10.473687 27 C 8.099204 7.516203 2.484381 9.395358 8.888536 28 C 10.321735 10.101011 3.778912 11.674635 11.479450 29 C 9.422692 8.687734 3.763801 10.700492 10.047369 30 C 10.454066 9.913447 4.266664 11.770856 11.286153 31 C 11.808064 11.139153 5.704594 13.109404 12.500488 32 H 2.765946 3.846526 4.315012 3.985862 4.811417 33 H 4.123113 4.471007 3.659650 5.449165 5.722611 34 H 2.942030 4.210157 4.680631 4.229902 5.209971 35 H 4.551622 3.774516 4.071402 5.567807 4.933604 36 H 3.381424 2.958688 5.335338 4.156494 3.803196 37 H 4.574517 4.589585 4.290075 5.532192 5.540496 38 H 3.962719 2.851587 4.917871 5.012655 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335496 4.693747 7.094890 3.997523 5.204994 43 H 7.567638 8.282150 2.213683 8.914735 9.544901 44 H 5.408500 4.672908 8.125110 5.877469 5.188544 45 H 9.249199 9.498276 2.735441 10.614039 10.840229 46 H 7.330504 6.551097 2.673395 8.581735 7.912435 47 H 11.257770 11.134424 4.655195 12.619608 12.511550 48 H 9.761877 8.771615 4.633866 10.983994 10.096334 21 22 23 24 25 21 C 0.000000 22 C 6.837631 0.000000 23 C 4.756598 8.826065 0.000000 24 C 7.934322 2.536680 9.768364 0.000000 25 C 2.091511 7.702231 5.217846 8.162788 0.000000 26 C 9.018175 3.022594 11.072160 1.401365 9.328234 27 C 8.099982 3.766754 9.714106 1.400856 7.980348 28 C 10.094457 4.404392 12.174933 2.421961 10.202347 29 C 9.280759 4.948088 10.948939 2.422024 8.981743 30 C 10.212186 5.203035 12.118499 2.791753 10.044087 31 C 11.474514 6.616787 13.395525 4.229700 11.163018 32 H 4.769776 4.230505 4.838550 5.697218 5.924849 33 H 3.245746 3.817185 6.102059 4.692273 3.888668 34 H 2.642763 4.444630 5.188137 5.971793 4.134688 35 H 6.321319 4.869951 5.694306 4.863359 6.510841 36 H 5.984573 5.798472 4.302636 6.375293 6.461719 37 H 6.875164 4.677862 5.930697 5.330836 7.535788 38 H 3.770891 5.622241 5.057094 5.622972 3.251051 39 H 4.680610 7.217164 3.372270 7.354248 4.238208 40 H 4.581338 8.524378 2.163054 9.986767 5.829431 41 H 5.641973 9.388799 2.141532 9.781216 5.300251 42 H 1.081185 6.861761 4.882269 8.273500 3.152428 43 H 7.557376 1.079922 9.796671 2.941689 8.488257 44 H 3.135850 8.551610 5.751303 8.774878 1.080504 45 H 9.162807 2.726978 11.317246 2.161991 9.694780 46 H 7.454598 4.031063 8.803283 2.146684 7.218591 47 H 10.968929 5.068211 13.169585 3.406310 11.139132 48 H 9.609910 5.890334 11.100709 3.406705 9.085881 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152498 8.075691 7.531515 8.391743 33 H 5.792495 4.971285 6.891886 6.215586 7.072696 34 H 7.002680 6.439341 8.235035 7.760604 8.567897 35 H 6.183734 4.662315 7.124155 5.845659 6.978157 36 H 7.651036 6.349309 8.708662 7.584834 8.678712 37 H 6.461474 5.534624 7.555093 6.775358 7.690717 38 H 6.961896 5.267023 7.824646 6.356951 7.560513 39 H 8.745052 6.945528 9.631519 8.025129 9.310915 40 H 11.157688 10.230729 12.393446 11.562698 12.577944 41 H 11.162469 9.422376 12.094533 10.502171 11.793663 42 H 9.287590 8.600526 10.443495 9.835997 10.691541 43 H 2.916133 4.304237 4.246810 5.302417 5.276919 44 H 9.947036 8.448445 10.720332 9.340883 10.442138 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398314 3.329252 0.000000 34 H 9.946582 2.562210 1.782545 0.000000 35 H 8.226740 3.061651 4.269413 4.699612 0.000000 36 H 9.963274 2.502437 4.747915 4.521916 1.777485 37 H 9.003318 2.488117 4.909122 4.831507 1.774753 38 H 8.740974 4.038715 2.567895 3.507068 3.450581 39 H 10.467905 4.300907 4.513772 4.670743 3.444590 40 H 13.942985 4.520700 6.127514 4.696285 6.453963 41 H 12.943883 5.785604 6.577217 6.217407 5.484792 42 H 12.000569 4.678439 3.636495 2.534680 6.707163 43 H 6.618989 5.166602 4.632095 5.206470 5.932548 44 H 11.472955 6.864989 4.778286 5.186482 7.124802 45 H 4.587357 6.825839 5.997047 7.006736 6.639168 46 H 4.600729 5.592521 4.467668 5.939441 3.821915 47 H 2.674336 8.951078 7.786619 9.075129 8.138883 48 H 2.673181 8.067931 6.701222 8.300478 6.074044 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801170 0.000000 39 H 3.095289 4.632516 2.390031 0.000000 40 H 4.975796 6.201099 5.988403 4.955787 0.000000 41 H 4.460377 6.230056 4.724910 2.501819 4.297649 42 H 6.205306 6.991510 4.582178 5.346298 4.212420 43 H 6.842734 5.655006 6.600564 8.272122 9.365269 44 H 7.148482 8.296889 3.768109 4.599096 6.604739 45 H 7.950798 6.661199 7.482003 9.248872 11.196668 46 H 5.533188 4.945278 4.345704 5.923624 9.468734 47 H 9.688956 8.460624 8.858925 10.691130 13.301303 48 H 7.840300 7.199081 6.449427 8.003746 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127955 0.000000 43 H 10.431173 7.512988 0.000000 44 H 5.503114 4.168857 9.340946 0.000000 45 H 11.600623 9.310465 2.267120 10.392887 0.000000 46 H 8.400489 8.022481 4.774030 7.655076 4.295394 47 H 13.147671 11.271182 4.702803 11.667614 2.461275 48 H 10.446555 10.255654 6.322289 9.330517 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728259333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000878 -0.000003171 -0.000002003 2 9 0.000000504 -0.000002435 -0.000000194 3 9 -0.000000324 0.000001278 0.000000600 4 8 -0.000000277 0.000001446 0.000000686 5 7 0.000000196 -0.000001275 0.000003194 6 7 0.000000115 -0.000000170 -0.000001663 7 7 -0.000000139 0.000000354 0.000004167 8 7 -0.000000105 -0.000001324 0.000005124 9 7 -0.000000468 0.000002752 -0.000001115 10 6 -0.000000186 -0.000000010 0.000000280 11 6 0.000000173 -0.000000425 -0.000001580 12 6 0.000000146 -0.000001383 0.000001512 13 6 -0.000000128 0.000000325 0.000000329 14 6 -0.000000045 0.000001043 -0.000002736 15 6 0.000000290 -0.000001106 -0.000001581 16 6 0.000000126 -0.000000851 0.000000058 17 6 -0.000000313 0.000001904 0.000000783 18 6 0.000000280 -0.000001185 -0.000001562 19 6 0.000000249 -0.000000611 0.000000321 20 6 -0.000000517 0.000002274 0.000000715 21 6 0.000000134 -0.000002015 0.000003807 22 6 0.000000636 -0.000002752 -0.000001910 23 6 -0.000000258 0.000000960 0.000000554 24 6 0.000000104 -0.000000300 -0.000001613 25 6 -0.000000540 0.000000181 0.000005216 26 6 0.000000505 -0.000001107 -0.000001912 27 6 -0.000000154 0.000001342 -0.000001192 28 6 0.000000237 -0.000000262 -0.000002032 29 6 -0.000000213 0.000002081 -0.000000858 30 6 -0.000000107 0.000001293 -0.000001354 31 6 -0.000000611 0.000002016 -0.000001037 32 1 0.000000406 -0.000001415 -0.000001927 33 1 0.000000203 -0.000001438 0.000001565 34 1 0.000000495 -0.000002555 0.000001011 35 1 -0.000000253 0.000002000 -0.000002406 36 1 -0.000000133 0.000001485 -0.000002693 37 1 0.000000113 0.000000662 -0.000004017 38 1 -0.000000429 0.000001548 0.000001855 39 1 -0.000000663 0.000002920 0.000000805 40 1 0.000000299 -0.000001604 0.000000035 41 1 -0.000000778 0.000003493 0.000000949 42 1 0.000000416 -0.000003176 0.000003444 43 1 0.000000852 -0.000003742 -0.000002064 44 1 -0.000000573 0.000001021 0.000006216 45 1 0.000000616 -0.000002358 -0.000002377 46 1 -0.000000359 0.000001929 -0.000000744 47 1 0.000000277 -0.000000973 -0.000002160 48 1 -0.000000675 0.000003337 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000073 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 16 17 18 98 DE= -4.09D-12 DEPred=-9.80D-12 R= 4.18D-01 Trust test= 4.18D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00062 0.00275 0.00295 0.00454 0.00627 Eigenvalues --- 0.00895 0.00947 0.01364 0.01500 0.01516 Eigenvalues --- 0.01599 0.01848 0.01973 0.02089 0.02113 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02199 Eigenvalues --- 0.02203 0.02214 0.02218 0.02239 0.02254 Eigenvalues --- 0.02274 0.02282 0.02306 0.02311 0.02500 Eigenvalues --- 0.02513 0.02732 0.02803 0.03012 0.04095 Eigenvalues --- 0.04889 0.05212 0.05347 0.05636 0.05711 Eigenvalues --- 0.05758 0.05835 0.06738 0.07181 0.07489 Eigenvalues --- 0.07839 0.08463 0.08927 0.09284 0.12492 Eigenvalues --- 0.14430 0.15124 0.15437 0.15960 0.15994 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16014 Eigenvalues --- 0.16039 0.16052 0.16109 0.16301 0.17276 Eigenvalues --- 0.17660 0.20115 0.20428 0.21507 0.22077 Eigenvalues --- 0.22562 0.22771 0.23063 0.23708 0.24101 Eigenvalues --- 0.24237 0.24469 0.24920 0.25005 0.25217 Eigenvalues --- 0.25487 0.25976 0.26657 0.26918 0.28032 Eigenvalues --- 0.28683 0.29316 0.30198 0.31225 0.31722 Eigenvalues --- 0.32668 0.33803 0.34096 0.34252 0.34563 Eigenvalues --- 0.34578 0.34647 0.34992 0.35110 0.35273 Eigenvalues --- 0.35460 0.35485 0.35549 0.35626 0.35687 Eigenvalues --- 0.35706 0.35871 0.35933 0.36351 0.36678 Eigenvalues --- 0.37073 0.40121 0.41367 0.42170 0.42816 Eigenvalues --- 0.43161 0.43536 0.44475 0.46030 0.46310 Eigenvalues --- 0.46585 0.46980 0.47317 0.47591 0.47704 Eigenvalues --- 0.48146 0.49619 0.50222 0.51226 0.52244 Eigenvalues --- 0.52947 0.53431 0.55425 0.56544 0.60719 Eigenvalues --- 0.63885 0.66295 1.30578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.17631555D-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: 0.22865 0.77135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 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=-2.983817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550697 2.613049 2 9 0 -3.555460 -0.924293 1.740450 3 9 0 -6.938797 -0.986710 -1.491141 4 8 0 -0.783504 0.306818 -1.221866 5 7 0 -2.203787 2.004648 0.784491 6 7 0 1.569206 -1.036959 0.238666 7 7 0 -1.994672 2.742606 -0.325301 8 7 0 -3.829731 3.466289 0.764817 9 7 0 8.696821 0.780394 -1.731149 10 6 0 -1.506664 -0.179497 -0.116714 11 6 0 -0.867566 -1.537868 0.290945 12 6 0 -1.387739 0.834060 1.046908 13 6 0 -2.976276 -0.397512 -0.489789 14 6 0 -0.783451 -2.491125 -0.903812 15 6 0 0.498720 -1.349542 0.899591 16 6 0 -3.934629 -0.764334 0.453195 17 6 0 -3.420326 -0.237584 -1.803043 18 6 0 2.669098 -0.932660 1.066649 19 6 0 -5.270063 -0.968430 0.152985 20 6 0 -4.752097 -0.433362 -2.158063 21 6 0 -3.306613 2.438578 1.412937 22 6 0 2.416190 -1.173734 2.389663 23 6 0 -5.651863 -0.795515 -1.168837 24 6 0 3.973884 -0.574164 0.479466 25 6 0 -2.993502 3.608022 -0.292577 26 6 0 5.158061 -0.666364 1.223137 27 6 0 4.034259 -0.132032 -0.848417 28 6 0 6.375315 -0.316833 0.660585 29 6 0 5.247069 0.218507 -1.422342 30 6 0 6.420959 0.127781 -0.666391 31 6 0 7.681619 0.489263 -1.256099 32 1 0 -1.519497 -1.969445 1.057601 33 1 0 -0.343408 1.144271 1.131739 34 1 0 -1.718787 0.407352 1.993568 35 1 0 -0.125089 -2.073233 -1.666102 36 1 0 -1.773495 -2.650966 -1.336809 37 1 0 -0.383531 -3.455380 -0.583223 38 1 0 -1.026491 1.241698 -1.341717 39 1 0 -2.695110 0.039270 -2.559141 40 1 0 -5.980300 -1.248899 0.920511 41 1 0 -5.093699 -0.310227 -3.178590 42 1 0 -3.674670 1.985515 2.323008 43 1 0 3.095480 -1.143386 3.228636 44 1 0 -3.115062 4.364805 -1.054148 45 1 0 5.135329 -1.024896 2.246410 46 1 0 3.117396 -0.064878 -1.421930 47 1 0 7.289524 -0.391379 1.238456 48 1 0 5.290738 0.562843 -2.449484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531290 4.239657 6.295503 0.000000 5 N 4.975456 3.364457 6.045415 2.987524 0.000000 6 N 2.561247 5.341371 8.682216 3.078008 4.876963 7 N 5.885789 4.488823 6.301694 2.864231 1.349055 8 N 7.044973 4.506028 5.880887 4.817537 2.186429 9 N 9.345262 12.848204 15.736989 9.505799 11.253911 10 C 3.802584 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114854 6.351335 2.387160 3.818180 12 C 3.569768 2.876076 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953253 4.138975 6.363686 2.815962 5.007963 15 C 1.744572 4.162242 7.820736 2.981310 4.308989 16 C 5.225163 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260926 9.942679 4.323664 5.696701 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820148 3.387932 5.775727 4.225242 1.341441 22 C 1.715290 6.012013 10.129729 5.047100 5.832913 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642231 11.096851 5.128685 6.701264 25 C 7.009093 4.999087 6.173611 4.079904 2.086752 26 C 4.698521 8.732674 12.401771 6.498256 7.843694 27 C 4.972873 8.058148 11.025041 4.852102 6.793012 28 C 6.073787 10.007768 13.503490 7.428409 8.888511 29 C 6.290302 9.423044 12.245514 6.034551 7.973435 30 C 6.755979 10.316427 13.431507 7.228063 8.945051 31 C 8.189680 11.715349 14.696609 8.467158 10.206941 32 H 2.789427 2.388257 6.068828 3.304396 4.041813 33 H 3.266468 3.868690 7.410786 2.536626 2.078904 34 H 3.217336 2.282699 6.429239 3.350206 2.061176 35 H 4.400419 4.969115 6.902012 2.509083 5.191869 36 H 4.818661 3.953014 5.428988 3.121183 5.134180 37 H 3.891868 4.676216 7.063297 3.836923 5.915731 38 H 5.159590 4.537284 6.320087 0.973348 2.547328 39 H 6.418895 4.489447 4.494679 2.348216 3.909473 40 H 6.953985 2.580216 2.608357 5.832385 4.986594 41 H 8.325985 5.190396 2.590270 4.773604 5.423674 42 H 5.677658 2.969943 5.834070 4.872678 2.128590 43 H 2.451437 6.818923 11.089976 6.079192 6.630701 44 H 7.964964 5.998190 6.591709 4.683114 3.127517 45 H 4.424200 8.706086 12.639433 6.988204 8.073288 46 H 4.904727 7.434127 10.098593 3.923672 6.120965 47 H 6.774717 10.869668 14.500009 8.468439 9.801530 48 H 7.116440 9.900623 12.364508 6.202339 8.288866 6 7 8 9 10 6 N 0.000000 7 N 5.225360 0.000000 8 N 7.050148 2.253778 0.000000 9 N 7.614844 10.960598 13.052141 0.000000 10 C 3.212867 2.969906 4.411971 10.374917 0.000000 11 C 2.488272 4.469070 5.834429 10.046925 1.555573 12 C 3.591307 2.427730 3.601601 10.460346 1.547726 13 C 4.647682 3.294077 4.151069 11.797866 1.531821 14 C 2.992465 5.403116 6.896007 10.062946 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514757 4.082661 4.243381 12.911664 2.561610 17 C 5.450046 3.619080 4.525504 12.160046 2.551310 18 C 1.380651 6.098840 7.853447 6.862629 4.405065 19 C 6.840149 4.972799 4.702725 14.201486 3.854650 20 C 6.787305 4.587939 4.959966 13.510324 3.842446 21 C 6.101793 2.198885 1.322839 12.518677 3.526182 22 C 2.315789 6.493415 7.948676 7.761832 4.760170 23 C 7.360923 5.157994 5.022167 14.445914 4.320777 24 C 2.460618 6.875483 8.792218 5.387744 5.526989 25 C 6.532715 1.321998 1.355526 12.113159 4.072703 26 C 3.739841 8.073433 9.902994 4.831535 6.815483 27 C 2.842029 6.699641 8.797316 4.832310 5.589228 28 C 4.878041 8.965981 10.884201 3.509087 7.921405 29 C 4.226325 7.747089 9.885345 3.508827 6.890282 30 C 5.071021 8.819098 10.875230 2.595990 7.952595 31 C 6.474973 9.978704 12.060595 1.158044 9.282779 32 H 3.328704 4.933724 5.913552 10.941294 2.140817 33 H 3.035364 2.721087 4.204860 9.489693 2.159667 34 H 3.997076 3.302526 3.914461 11.067862 2.200609 35 H 2.751842 5.337170 7.093662 9.272190 2.809909 36 H 4.032467 5.492056 6.787175 11.025301 2.769114 37 H 3.215189 6.409159 7.848758 10.085252 3.494348 38 H 3.798358 2.055043 4.152643 9.742035 1.936747 39 H 5.212521 3.576126 4.907191 11.446000 2.725015 40 H 7.583196 5.776624 5.184803 15.052150 4.715175 41 H 7.523302 5.202405 5.604475 13.909098 4.717944 42 H 6.401411 3.226317 2.155155 13.074490 3.916602 43 H 3.358685 7.324005 8.676293 7.724986 5.770631 44 H 7.265865 2.101910 2.150981 12.362319 4.910846 45 H 4.092484 8.464318 10.135983 5.635981 7.100361 46 H 2.469699 5.934458 8.094045 5.651556 4.806106 47 H 5.842808 9.922877 11.778955 3.488853 8.902489 48 H 4.861617 7.895613 10.096766 3.487799 7.224787 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424886 5.880403 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854390 5.829368 20 C 4.723046 4.816338 2.436794 4.643025 6.144894 21 C 4.797910 2.527950 3.431165 6.002969 5.393880 22 C 3.914111 4.506007 6.162180 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572440 7.019643 5.312291 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180155 26 C 6.159276 6.717874 8.317082 6.569265 4.720262 27 C 5.225171 5.824402 7.024720 5.364580 4.127699 28 C 7.354379 7.857405 9.422427 7.643482 5.971430 29 C 6.588548 7.106109 8.298948 6.631603 5.513344 30 C 7.537471 8.025583 9.413562 7.669326 6.301404 31 C 8.921389 9.363546 10.722142 8.981327 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189655 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033283 35 H 2.160537 4.172177 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750233 39 H 3.735006 3.917206 2.133553 3.577352 4.908378 40 H 5.159448 5.044433 3.426071 5.646106 6.479835 41 H 5.604015 5.735710 3.423558 5.339398 6.999064 42 H 4.941997 2.860827 3.752119 6.229913 5.528644 43 H 4.948876 5.363719 7.158858 5.825773 3.494297 44 H 6.457714 4.456933 4.797648 7.243120 7.037776 45 H 6.334172 6.888029 8.583621 6.863359 4.839159 46 H 4.580782 5.215313 6.173522 4.622957 3.727906 47 H 8.291582 8.765460 10.410261 8.612269 6.866435 48 H 7.060286 7.543234 8.550217 6.972201 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185367 6.869809 4.129203 4.805154 22 C 6.652098 7.247074 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617111 1.386681 1.385389 24 C 7.910843 7.745804 1.475049 9.258110 9.116970 25 C 4.534247 4.153597 7.384465 5.130806 4.785967 26 C 9.125756 9.106610 2.508055 10.487243 10.473684 27 C 8.099208 7.516202 2.484381 9.395360 8.888534 28 C 10.321735 10.101007 3.778912 11.674634 11.479445 29 C 9.422696 8.687733 3.763801 10.700493 10.047365 30 C 10.454068 9.913444 4.266664 11.770856 11.286149 31 C 11.808065 11.139149 5.704594 13.109404 12.500483 32 H 2.765946 3.846528 4.315013 3.985864 4.811419 33 H 4.123114 4.471006 3.659654 5.449165 5.722611 34 H 2.942032 4.210158 4.680635 4.229904 5.209973 35 H 4.551618 3.774513 4.071402 5.567803 4.933600 36 H 3.381419 2.958689 5.335337 4.156489 3.803196 37 H 4.574515 4.589586 4.290074 5.532190 5.540495 38 H 3.962719 2.851587 4.917869 5.012655 4.165620 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335483 4.693735 7.094898 3.997508 5.204980 43 H 7.567641 8.282149 2.213683 8.914738 9.544901 44 H 5.408498 4.672902 8.125111 5.877465 5.188538 45 H 9.249197 9.498272 2.735441 10.614038 10.840226 46 H 7.330510 6.551098 2.673395 8.581738 7.912433 47 H 11.257768 11.134418 4.655195 12.619607 12.511545 48 H 9.761882 8.771614 4.633866 10.983995 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756586 8.826066 0.000000 24 C 7.934332 2.536681 9.768363 0.000000 25 C 2.091511 7.702231 5.217840 8.162793 0.000000 26 C 9.018171 3.022593 11.072158 1.401365 9.328223 27 C 8.100010 3.766756 9.714105 1.400857 7.980375 28 C 10.094457 4.404392 12.174931 2.421961 10.202340 29 C 9.280786 4.948090 10.948937 2.422024 8.981770 30 C 10.212201 5.203036 12.118496 2.791754 10.044097 31 C 11.474529 6.616788 13.395522 4.229700 11.163030 32 H 4.769770 4.230506 4.838552 5.697218 5.924847 33 H 3.245749 3.817184 6.102059 4.692280 3.888669 34 H 2.642764 4.444632 5.188139 5.971799 4.134688 35 H 6.321314 4.869951 5.694301 4.863357 6.510839 36 H 5.984564 5.798472 4.302633 6.375291 6.461716 37 H 6.875158 4.677862 5.930695 5.330833 7.535786 38 H 3.770888 5.622237 5.057094 5.622971 3.251049 39 H 4.680600 7.217162 3.372270 7.354244 4.238201 40 H 4.581329 8.524382 2.163054 9.986770 5.829428 41 H 5.641961 9.388798 2.141532 9.781212 5.300243 42 H 1.081185 6.861768 4.882254 8.273511 3.152428 43 H 7.557382 1.079922 9.796673 2.941690 8.488258 44 H 3.135850 8.551608 5.751297 8.774882 1.080504 45 H 9.162790 2.726975 11.317245 2.161991 9.694755 46 H 7.454639 4.031066 8.803283 2.146684 7.218636 47 H 10.968921 5.068209 13.169582 3.406310 11.139116 48 H 9.609949 5.890337 11.100707 3.406705 9.085923 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075693 7.531512 8.391743 33 H 5.792488 4.971311 6.891883 6.215609 7.072706 34 H 7.002676 6.439360 8.235034 7.760622 8.567905 35 H 6.183741 4.662300 7.124160 5.845645 6.978153 36 H 7.651042 6.349297 8.708667 7.584822 8.678708 37 H 6.461485 5.534604 7.555100 6.775339 7.690711 38 H 6.961886 5.267035 7.824638 6.356962 7.560514 39 H 8.745046 6.945525 9.631513 8.025126 9.310910 40 H 11.157689 10.230732 12.393447 11.562701 12.577946 41 H 11.162465 9.422372 12.094528 10.502165 11.793657 42 H 9.287590 8.600554 10.443498 9.836025 10.691557 43 H 2.916130 4.304242 4.246810 5.302422 5.276922 44 H 9.947023 8.448471 10.720323 9.340910 10.442147 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398325 3.329251 0.000000 34 H 9.946591 2.562209 1.782545 0.000000 35 H 8.226735 3.061651 4.269415 4.699613 0.000000 36 H 9.963270 2.502437 4.747916 4.521915 1.777485 37 H 9.003311 2.488117 4.909123 4.831507 1.774753 38 H 8.740976 4.038715 2.567893 3.507069 3.450582 39 H 10.467899 4.300910 4.513771 4.670744 3.444589 40 H 13.942986 4.520701 6.127515 4.696287 6.453959 41 H 12.943876 5.785606 6.577216 6.217409 5.484788 42 H 12.000586 4.678432 3.636499 2.534681 6.707157 43 H 6.618992 5.166603 4.632095 5.206472 5.932549 44 H 11.472966 6.864987 4.778286 5.186482 7.124799 45 H 4.587357 6.825845 5.997027 7.006723 6.639183 46 H 4.600729 5.592515 4.467709 5.939469 3.821886 47 H 2.674336 8.951082 7.786608 9.075122 8.138893 48 H 2.673181 8.067926 6.701254 8.300502 6.074023 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095292 4.632518 2.390030 0.000000 40 H 4.975790 6.201096 5.988403 4.955787 0.000000 41 H 4.460378 6.230056 4.724909 2.501819 4.297649 42 H 6.205295 6.991502 4.582175 5.346287 4.212406 43 H 6.842734 5.655007 6.600560 8.272120 9.365274 44 H 7.148479 8.296887 3.768107 4.599089 6.604736 45 H 7.950813 6.661223 7.481987 9.248867 11.196669 46 H 5.533165 4.945242 4.345730 5.923623 9.468738 47 H 9.688965 8.460638 8.858913 10.691123 13.301303 48 H 7.840281 7.199053 6.449447 8.003743 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127940 0.000000 43 H 10.431172 7.512997 0.000000 44 H 5.503106 4.168857 9.340945 0.000000 45 H 11.600621 9.310452 2.267110 10.392860 0.000000 46 H 8.400484 8.022520 4.774036 7.655122 4.295394 47 H 13.147666 11.271177 4.702801 11.667594 2.461275 48 H 10.446549 10.255692 6.322295 9.330560 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729610800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2451. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2451. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 -0.000003200 -0.000001975 2 9 0.000000510 -0.000002421 -0.000000144 3 9 -0.000000283 0.000001283 0.000000620 4 8 -0.000000331 0.000001424 0.000000669 5 7 0.000000009 -0.000001194 0.000003027 6 7 0.000000148 -0.000000237 -0.000001518 7 7 -0.000000291 0.000000294 0.000003919 8 7 -0.000000073 -0.000001241 0.000005297 9 7 -0.000000477 0.000002750 -0.000001092 10 6 0.000000035 0.000000014 0.000000257 11 6 0.000000199 -0.000000424 -0.000001531 12 6 0.000000222 -0.000001443 0.000001472 13 6 -0.000000064 0.000000364 0.000000378 14 6 -0.000000041 0.000001033 -0.000002738 15 6 0.000000313 -0.000001030 -0.000001686 16 6 0.000000151 -0.000000874 0.000000207 17 6 -0.000000488 0.000001922 0.000000579 18 6 0.000000369 -0.000001113 -0.000001715 19 6 0.000000051 -0.000000604 0.000000157 20 6 -0.000000509 0.000002251 0.000000777 21 6 0.000000143 -0.000001963 0.000003970 22 6 0.000000682 -0.000002730 -0.000001956 23 6 -0.000000200 0.000000975 0.000000534 24 6 0.000000145 -0.000000323 -0.000001571 25 6 -0.000000295 0.000000039 0.000005233 26 6 0.000000312 -0.000001138 -0.000002011 27 6 -0.000000198 0.000001323 -0.000001014 28 6 0.000000187 -0.000000350 -0.000001886 29 6 -0.000000368 0.000002121 -0.000000906 30 6 -0.000000131 0.000001281 -0.000001324 31 6 -0.000000403 0.000002084 -0.000001169 32 1 0.000000388 -0.000001438 -0.000001920 33 1 0.000000199 -0.000001420 0.000001596 34 1 0.000000440 -0.000002596 0.000001032 35 1 -0.000000254 0.000002008 -0.000002404 36 1 -0.000000145 0.000001477 -0.000002700 37 1 0.000000115 0.000000667 -0.000004025 38 1 -0.000000419 0.000001546 0.000001886 39 1 -0.000000629 0.000002901 0.000000828 40 1 0.000000333 -0.000001597 0.000000066 41 1 -0.000000755 0.000003480 0.000000996 42 1 0.000000409 -0.000003153 0.000003445 43 1 0.000000885 -0.000003730 -0.000002045 44 1 -0.000000601 0.000001025 0.000006222 45 1 0.000000636 -0.000002396 -0.000002413 46 1 -0.000000345 0.000001968 -0.000000744 47 1 0.000000334 -0.000001003 -0.000002173 48 1 -0.000000655 0.000003388 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000026 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 16 17 18 99 DE= -1.59D-11 DEPred=-2.98D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00263 0.00361 0.00459 0.00585 Eigenvalues --- 0.00903 0.00923 0.01291 0.01480 0.01501 Eigenvalues --- 0.01600 0.01847 0.01968 0.02090 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02189 0.02197 Eigenvalues --- 0.02203 0.02214 0.02218 0.02239 0.02249 Eigenvalues --- 0.02273 0.02282 0.02304 0.02311 0.02484 Eigenvalues --- 0.02503 0.02702 0.02798 0.02994 0.04098 Eigenvalues --- 0.04876 0.05179 0.05313 0.05636 0.05702 Eigenvalues --- 0.05748 0.05834 0.06711 0.07032 0.07113 Eigenvalues --- 0.07776 0.08424 0.08852 0.09254 0.12161 Eigenvalues --- 0.13966 0.14915 0.15361 0.15964 0.15994 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16014 Eigenvalues --- 0.16033 0.16053 0.16108 0.16290 0.17263 Eigenvalues --- 0.17516 0.19767 0.20394 0.21164 0.22075 Eigenvalues --- 0.22474 0.22778 0.23068 0.23737 0.24045 Eigenvalues --- 0.24235 0.24455 0.24917 0.25000 0.25171 Eigenvalues --- 0.25473 0.25966 0.26642 0.26922 0.28010 Eigenvalues --- 0.28404 0.29312 0.30011 0.31266 0.31488 Eigenvalues --- 0.32655 0.33720 0.34095 0.34268 0.34550 Eigenvalues --- 0.34578 0.34665 0.34989 0.35047 0.35242 Eigenvalues --- 0.35448 0.35483 0.35523 0.35622 0.35673 Eigenvalues --- 0.35698 0.35874 0.35933 0.36345 0.36690 Eigenvalues --- 0.36983 0.40115 0.41180 0.42162 0.42627 Eigenvalues --- 0.42867 0.43410 0.44458 0.45934 0.46062 Eigenvalues --- 0.46558 0.46806 0.47293 0.47569 0.47687 Eigenvalues --- 0.48114 0.49468 0.49806 0.51214 0.52276 Eigenvalues --- 0.52945 0.53299 0.55387 0.56527 0.60596 Eigenvalues --- 0.63819 0.66254 1.30603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.32999261D-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: 0.69641 0.30359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 -0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 -0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 -0.00000 0.00000 0.00000 2.09283 A81 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09171 0.00000 -0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 0.00000 0.00000 0.00622 D2 -3.13834 -0.00000 -0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 -0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 0.00000 0.00000 0.00000 0.00000 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3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 -0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 -0.00000 -0.00000 0.00000 0.00000 3.13961 D30 -0.92874 0.00000 0.00000 -0.00000 -0.00000 -0.92874 D31 1.22458 -0.00000 0.00000 -0.00000 -0.00000 1.22457 D32 -3.00909 0.00000 0.00000 -0.00000 -0.00000 -3.00910 D33 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84151 -0.00000 0.00000 -0.00000 -0.00000 -0.84151 D35 1.20801 0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16520 0.00000 0.00000 -0.00000 -0.00000 1.16520 D37 -2.96467 0.00000 0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91515 0.00000 0.00000 -0.00000 -0.00000 -0.91516 D39 1.29056 -0.00000 -0.00000 0.00000 -0.00000 1.29056 D40 -0.78987 0.00000 -0.00000 0.00000 0.00000 -0.78987 D41 -2.90113 -0.00000 -0.00000 0.00000 -0.00000 -2.90113 D42 -2.94488 0.00000 -0.00000 0.00000 0.00000 -2.94488 D43 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1.05321 -0.00000 0.00000 -0.00000 -0.00000 1.05321 D62 -1.03913 0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28298 0.00000 0.00000 -0.00000 0.00000 -1.28298 D65 -2.25667 0.00000 0.00000 0.00000 0.00000 -2.25666 D66 0.88162 -0.00000 0.00000 -0.00000 -0.00000 0.88162 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96531 -0.00000 0.00000 -0.00000 -0.00000 2.96531 D69 0.00761 0.00000 -0.00000 -0.00000 -0.00000 0.00761 D70 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 -0.00000 -0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D74 0.00765 -0.00000 -0.00000 0.00000 0.00000 0.00765 D75 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 0.00000 0.00000 -0.00000 -0.00000 -0.00400 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 0.00000 0.00000 -3.13696 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95712 0.00000 0.00001 0.00000 0.00001 -2.95710 D90 0.18455 0.00000 0.00001 0.00000 0.00001 0.18456 D91 0.19264 0.00000 0.00001 0.00001 0.00001 0.19265 D92 -2.94888 0.00000 0.00001 0.00000 0.00001 -2.94887 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 -0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 -0.00000 0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12436 0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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=-2.957175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550693 2.613053 2 9 0 -3.555460 -0.924293 1.740450 3 9 0 -6.938795 -0.986711 -1.491144 4 8 0 -0.783502 0.306820 -1.221862 5 7 0 -2.203790 2.004649 0.784490 6 7 0 1.569206 -1.036957 0.238668 7 7 0 -1.994670 2.742608 -0.325300 8 7 0 -3.829742 3.466281 0.764803 9 7 0 8.696821 0.780391 -1.731154 10 6 0 -1.506663 -0.179495 -0.116711 11 6 0 -0.867565 -1.537866 0.290951 12 6 0 -1.387741 0.834062 1.046911 13 6 0 -2.976275 -0.397511 -0.489788 14 6 0 -0.783452 -2.491124 -0.903805 15 6 0 0.498722 -1.349539 0.899595 16 6 0 -3.934628 -0.764335 0.453195 17 6 0 -3.420324 -0.237583 -1.803041 18 6 0 2.669100 -0.932659 1.066650 19 6 0 -5.270062 -0.968431 0.152984 20 6 0 -4.752094 -0.433362 -2.158064 21 6 0 -3.306623 2.438573 1.412928 22 6 0 2.416193 -1.173731 2.389665 23 6 0 -5.651861 -0.795516 -1.168838 24 6 0 3.973886 -0.574164 0.479466 25 6 0 -2.993505 3.608019 -0.292584 26 6 0 5.158065 -0.666379 1.223131 27 6 0 4.034257 -0.132017 -0.848412 28 6 0 6.375319 -0.316849 0.660578 29 6 0 5.247067 0.218521 -1.422338 30 6 0 6.420959 0.127779 -0.666393 31 6 0 7.681619 0.489261 -1.256102 32 1 0 -1.519496 -1.969441 1.057608 33 1 0 -0.343410 1.144275 1.131743 34 1 0 -1.718791 0.407356 1.993571 35 1 0 -0.125090 -2.073234 -1.666096 36 1 0 -1.773497 -2.650966 -1.336801 37 1 0 -0.383531 -3.455379 -0.583215 38 1 0 -1.026487 1.241699 -1.341713 39 1 0 -2.695106 0.039272 -2.559139 40 1 0 -5.980299 -1.248901 0.920509 41 1 0 -5.093695 -0.310226 -3.178590 42 1 0 -3.674685 1.985508 2.322995 43 1 0 3.095484 -1.143383 3.228636 44 1 0 -3.115064 4.364802 -1.054157 45 1 0 5.135335 -1.024924 2.246400 46 1 0 3.117392 -0.064852 -1.421921 47 1 0 7.289530 -0.391407 1.238444 48 1 0 5.290733 0.562868 -2.449477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531289 4.239656 6.295503 0.000000 5 N 4.975460 3.364458 6.045413 2.987523 0.000000 6 N 2.561247 5.341372 8.682215 3.078006 4.876966 7 N 5.885790 4.488826 6.301697 2.864231 1.349055 8 N 7.044979 4.506025 5.880871 4.817532 2.186429 9 N 9.345261 12.848206 15.736986 9.505797 11.253915 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351335 2.387160 3.818179 12 C 3.569771 2.876077 6.369547 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826816 14 C 3.953252 4.138970 6.363683 2.815963 5.007962 15 C 1.744572 4.162243 7.820737 2.981308 4.308990 16 C 5.225166 1.351436 3.585376 3.725961 3.282199 17 C 6.219565 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260929 9.942679 4.323662 5.696705 19 C 6.536534 2.337062 2.342681 4.862683 4.317410 20 C 7.373675 4.107476 2.352155 4.144161 4.593079 21 C 5.820155 3.387929 5.775714 4.225238 1.341441 22 C 1.715290 6.012016 10.129731 5.047099 5.832918 23 C 7.480437 3.588236 1.340386 4.991881 4.852382 24 C 3.981070 7.642233 11.096850 5.128683 6.701268 25 C 7.009097 4.999087 6.173605 4.079900 2.086752 26 C 4.698521 8.732678 12.401771 6.498256 7.843705 27 C 4.972872 8.058147 11.025039 4.852097 6.793008 28 C 6.073786 10.007771 13.503490 7.428409 8.888522 29 C 6.290301 9.423044 12.245511 6.034547 7.973432 30 C 6.755978 10.316429 13.431505 7.228061 8.945055 31 C 8.189679 11.715350 14.696606 8.467156 10.206946 32 H 2.789427 2.388254 6.068829 3.304396 4.041812 33 H 3.266470 3.868691 7.410785 2.536626 2.078904 34 H 3.217342 2.282699 6.429238 3.350206 2.061176 35 H 4.400419 4.969111 6.902007 2.509084 5.191868 36 H 4.818660 3.953008 5.428984 3.121185 5.134178 37 H 3.891867 4.676211 7.063295 3.836923 5.915730 38 H 5.159589 4.537285 6.320088 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909470 40 H 6.953989 2.580217 2.608357 5.832385 4.986593 41 H 8.325987 5.190396 2.590270 4.773604 5.423671 42 H 5.677667 2.969935 5.834051 4.872674 2.128590 43 H 2.451437 6.818927 11.089979 6.079191 6.630706 44 H 7.964967 5.998191 6.591704 4.683111 3.127517 45 H 4.424201 8.706092 12.639434 6.988205 8.073305 46 H 4.904727 7.434124 10.098589 3.923664 6.120953 47 H 6.774717 10.869673 14.500009 8.468440 9.801545 48 H 7.116439 9.900621 12.364504 6.202333 8.288858 6 7 8 9 10 6 N 0.000000 7 N 5.225360 0.000000 8 N 7.050150 2.253778 0.000000 9 N 7.614844 10.960598 13.052149 0.000000 10 C 3.212867 2.969907 4.411966 10.374917 0.000000 11 C 2.488272 4.469070 5.834425 10.046925 1.555573 12 C 3.591311 2.427730 3.601601 10.460350 1.547726 13 C 4.647681 3.294079 4.151059 11.797865 1.531821 14 C 2.992465 5.403117 6.896000 10.062947 2.546798 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514757 4.082664 4.243372 12.911664 2.561610 17 C 5.450045 3.619081 4.525490 12.160043 2.551310 18 C 1.380651 6.098841 7.853453 6.862629 4.405065 19 C 6.840149 4.972802 4.702714 14.201485 3.854650 20 C 6.787304 4.587940 4.959949 13.510321 3.842446 21 C 6.101796 2.198885 1.322838 12.518686 3.526178 22 C 2.315789 6.493417 7.948685 7.761832 4.760171 23 C 7.360922 5.157996 5.022151 14.445911 4.320777 24 C 2.460618 6.875484 8.792225 5.387743 5.526989 25 C 6.532715 1.321998 1.355526 12.113162 4.072700 26 C 3.739840 8.073441 9.903011 4.831535 6.815485 27 C 2.842031 6.699633 8.797312 4.832310 5.589226 28 C 4.878040 8.965988 10.884218 3.509087 7.921407 29 C 4.226326 7.747081 9.885342 3.508827 6.890280 30 C 5.071021 8.819098 10.875238 2.595990 7.952595 31 C 6.474973 9.978704 12.060603 1.158044 9.282779 32 H 3.328704 4.933724 5.913547 10.941294 2.140817 33 H 3.035368 2.721085 4.204862 9.489698 2.159667 34 H 3.997080 3.302526 3.914461 11.067868 2.200609 35 H 2.751842 5.337171 7.093655 9.272191 2.809909 36 H 4.032467 5.492058 6.787164 11.025302 2.769114 37 H 3.215189 6.409160 7.848751 10.085252 3.494348 38 H 3.798356 2.055042 4.152639 9.742032 1.936748 39 H 5.212519 3.576126 4.907177 11.445996 2.725016 40 H 7.583196 5.776628 5.184794 15.052149 4.715175 41 H 7.523301 5.202405 5.604457 13.909093 4.717944 42 H 6.401415 3.226317 2.155155 13.074502 3.916596 43 H 3.358685 7.324006 8.676303 7.724985 5.770632 44 H 7.265864 2.101910 2.150981 12.362320 4.910844 45 H 4.092482 8.464332 10.136008 5.635981 7.100365 46 H 2.469701 5.934441 8.094031 5.651556 4.806101 47 H 5.842806 9.922888 11.778977 3.488853 8.902492 48 H 4.861618 7.895600 10.096756 3.487798 7.224784 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840985 4.494032 17 C 3.548537 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424890 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854386 5.829369 20 C 4.723046 4.816337 2.436794 4.643024 6.144894 21 C 4.797906 2.527950 3.431156 6.002963 5.393881 22 C 3.914111 4.506011 6.162181 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162047 6.512681 24 C 4.940031 5.572444 7.019643 5.312291 3.585314 25 C 5.598237 3.473839 4.010418 6.515940 6.180155 26 C 6.159275 6.717884 8.317083 6.569260 4.720261 27 C 5.225172 5.824400 7.024718 5.364586 4.127699 28 C 7.354378 7.857414 9.422428 7.643479 5.971430 29 C 6.588550 7.106108 8.298946 6.631608 5.513345 30 C 7.537471 8.025587 9.413561 7.669326 6.301404 31 C 8.921389 9.363550 10.722141 8.981328 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721651 1.089879 2.897610 4.203669 3.033286 35 H 2.160537 4.172178 3.510128 1.090486 2.737818 36 H 2.170088 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697345 4.010187 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750232 39 H 3.735008 3.917205 2.133553 3.577353 4.908378 40 H 5.159447 5.044433 3.426071 5.646101 6.479836 41 H 5.604016 5.735709 3.423558 5.339397 6.999064 42 H 4.941993 2.860827 3.752107 6.229904 5.528647 43 H 4.948876 5.363723 7.158859 5.825773 3.494297 44 H 6.457712 4.456933 4.797645 7.243116 7.037775 45 H 6.334169 6.888042 8.583623 6.863350 4.839157 46 H 4.580785 5.215305 6.173517 4.622968 3.727907 47 H 8.291581 8.765472 10.410263 8.612263 6.866434 48 H 7.060288 7.543229 8.550213 6.972209 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767521 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402072 4.185355 6.869817 4.129192 4.805140 22 C 6.652101 7.247074 1.368373 8.007709 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745802 1.475049 9.258110 9.116968 25 C 4.534245 4.153590 7.384468 5.130803 4.785959 26 C 9.125759 9.106610 2.508055 10.487244 10.473683 27 C 8.099207 7.516199 2.484381 9.395358 8.888530 28 C 10.321737 10.101006 3.778912 11.674635 11.479444 29 C 9.422694 8.687729 3.763801 10.700491 10.047362 30 C 10.454068 9.913441 4.266664 11.770856 11.286146 31 C 11.808065 11.139147 5.704594 13.109403 12.500480 32 H 2.765946 3.846530 4.315013 3.985864 4.811421 33 H 4.123114 4.471006 3.659660 5.449165 5.722610 34 H 2.942032 4.210157 4.680641 4.229903 5.209972 35 H 4.551614 3.774511 4.071402 5.567798 4.933597 36 H 3.381413 2.958689 5.335337 4.156483 3.803194 37 H 4.574511 4.589585 4.290073 5.532186 5.540494 38 H 3.962720 2.851588 4.917866 5.012656 4.165622 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153592 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335470 4.693721 7.094907 3.997491 5.204962 43 H 7.567644 8.282150 2.213683 8.914742 9.544902 44 H 5.408497 4.672896 8.125113 5.877463 5.188530 45 H 9.249201 9.498272 2.735441 10.614042 10.840226 46 H 7.330507 6.551093 2.673395 8.581735 7.912429 47 H 11.257771 11.134418 4.655195 12.619609 12.511544 48 H 9.761879 8.771609 4.633866 10.983992 10.096325 21 22 23 24 25 21 C 0.000000 22 C 6.837645 0.000000 23 C 4.756573 8.826068 0.000000 24 C 7.934340 2.536681 9.768362 0.000000 25 C 2.091511 7.702235 5.217834 8.162797 0.000000 26 C 9.018188 3.022594 11.072158 1.401365 9.328235 27 C 8.100008 3.766755 9.714103 1.400857 7.980367 28 C 10.094473 4.404392 12.174930 2.421961 10.202351 29 C 9.280786 4.948089 10.948934 2.422024 8.981763 30 C 10.212209 5.203035 12.118495 2.791753 10.044100 31 C 11.474538 6.616788 13.395520 4.229700 11.163033 32 H 4.769766 4.230506 4.838553 5.697218 5.924844 33 H 3.245752 3.817189 6.102058 4.692285 3.888669 34 H 2.642764 4.444639 5.188138 5.971805 4.134688 35 H 6.321309 4.869951 5.694297 4.863358 6.510835 36 H 5.984555 5.798471 4.302629 6.375291 6.461711 37 H 6.875152 4.677861 5.930693 5.330832 7.535782 38 H 3.770885 5.622235 5.057095 5.622969 3.251046 39 H 4.680589 7.217161 3.372270 7.354242 4.238192 40 H 4.581319 8.524386 2.163054 9.986770 5.829426 41 H 5.641947 9.388798 2.141532 9.781210 5.300233 42 H 1.081185 6.861780 4.882235 8.273521 3.152428 43 H 7.557393 1.079922 9.796675 2.941690 8.488263 44 H 3.135850 8.551611 5.751293 8.774884 1.080504 45 H 9.162813 2.726977 11.317247 2.161991 9.694774 46 H 7.454628 4.031065 8.803279 2.146684 7.218618 47 H 10.968942 5.068210 13.169582 3.406310 11.139132 48 H 9.609942 5.890336 11.100703 3.406705 9.085909 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805527 6.152497 8.075692 7.531513 8.391743 33 H 5.792500 4.971309 6.891894 6.215609 7.072712 34 H 7.002688 6.439360 8.235044 7.760623 8.567911 35 H 6.183737 4.662307 7.124157 5.845651 6.978154 36 H 7.651038 6.349302 8.708663 7.584826 8.678709 37 H 6.461478 5.534611 7.555094 6.775346 7.690711 38 H 6.961887 5.267028 7.824639 6.356955 7.560512 39 H 8.745045 6.945521 9.631511 8.025121 9.310906 40 H 11.157691 10.230731 12.393449 11.562699 12.577946 41 H 11.162463 9.422368 12.094525 10.502160 11.793653 42 H 9.287610 8.600555 10.443518 9.836027 10.691569 43 H 2.916132 4.304240 4.246810 5.302420 5.276921 44 H 9.947034 8.448462 10.720333 9.340901 10.442148 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398330 3.329250 0.000000 34 H 9.946597 2.562207 1.782545 0.000000 35 H 8.226736 3.061651 4.269418 4.699613 0.000000 36 H 9.963270 2.502436 4.747917 4.521913 1.777485 37 H 9.003311 2.488117 4.909125 4.831507 1.774753 38 H 8.740973 4.038715 2.567892 3.507068 3.450583 39 H 10.467895 4.300912 4.513770 4.670744 3.444588 40 H 13.942986 4.520701 6.127514 4.696286 6.453954 41 H 12.943871 5.785609 6.577215 6.217407 5.484785 42 H 12.000598 4.678426 3.636502 2.534681 6.707150 43 H 6.618991 5.166603 4.632098 5.206479 5.932549 44 H 11.472967 6.864985 4.778286 5.186482 7.124795 45 H 4.587357 6.825842 5.997044 7.006739 6.639176 46 H 4.600729 5.592518 4.467700 5.939464 3.821899 47 H 2.674336 8.951080 7.786622 9.075135 8.138887 48 H 2.673181 8.067928 6.701250 8.300499 6.074032 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801172 0.000000 39 H 3.095296 4.632519 2.390031 0.000000 40 H 4.975783 6.201092 5.988405 4.955788 0.000000 41 H 4.460378 6.230057 4.724910 2.501819 4.297649 42 H 6.205282 6.991495 4.582171 5.346274 4.212390 43 H 6.842734 5.655005 6.600557 8.272119 9.365278 44 H 7.148475 8.296883 3.768104 4.599081 6.604736 45 H 7.950805 6.661210 7.481991 9.248867 11.196673 46 H 5.533175 4.945257 4.345716 5.923618 9.468735 47 H 9.688960 8.460628 8.858916 10.691122 13.301306 48 H 7.840289 7.199064 6.449437 8.003738 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127922 0.000000 43 H 10.431173 7.513011 0.000000 44 H 5.503098 4.168857 9.340949 0.000000 45 H 11.600620 9.310479 2.267115 10.392877 0.000000 46 H 8.400480 8.022511 4.774033 7.655102 4.295394 47 H 13.147663 11.271202 4.702802 11.667610 2.461275 48 H 10.446543 10.255688 6.322293 9.330544 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731725500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 -0.000003126 -0.000001952 2 9 0.000000455 -0.000002404 -0.000000152 3 9 -0.000000321 0.000001275 0.000000604 4 8 -0.000000345 0.000001379 0.000000678 5 7 -0.000000024 -0.000001170 0.000003116 6 7 0.000000146 -0.000000191 -0.000001549 7 7 -0.000000281 0.000000069 0.000003864 8 7 0.000000008 -0.000001210 0.000005277 9 7 -0.000000508 0.000002751 -0.000001070 10 6 0.000000023 -0.000000043 0.000000298 11 6 0.000000118 -0.000000421 -0.000001574 12 6 0.000000211 -0.000001362 0.000001454 13 6 -0.000000202 0.000000352 0.000000326 14 6 -0.000000040 0.000000970 -0.000002779 15 6 0.000000365 -0.000001092 -0.000001705 16 6 0.000000233 -0.000000870 0.000000110 17 6 -0.000000401 0.000001941 0.000000725 18 6 0.000000254 -0.000001116 -0.000001673 19 6 0.000000122 -0.000000601 0.000000226 20 6 -0.000000472 0.000002264 0.000000736 21 6 0.000000243 -0.000001958 0.000003879 22 6 0.000000723 -0.000002800 -0.000001888 23 6 -0.000000236 0.000000971 0.000000557 24 6 0.000000163 -0.000000298 -0.000001593 25 6 -0.000000479 0.000000199 0.000005401 26 6 0.000000372 -0.000001124 -0.000001957 27 6 -0.000000244 0.000001306 -0.000001074 28 6 0.000000157 -0.000000355 -0.000001748 29 6 -0.000000430 0.000002083 -0.000000929 30 6 -0.000000194 0.000001279 -0.000001313 31 6 -0.000000202 0.000002124 -0.000001278 32 1 0.000000432 -0.000001420 -0.000001944 33 1 0.000000193 -0.000001427 0.000001607 34 1 0.000000455 -0.000002600 0.000001000 35 1 -0.000000250 0.000002017 -0.000002393 36 1 -0.000000108 0.000001474 -0.000002685 37 1 0.000000124 0.000000664 -0.000004028 38 1 -0.000000429 0.000001562 0.000001872 39 1 -0.000000623 0.000002895 0.000000829 40 1 0.000000323 -0.000001599 0.000000062 41 1 -0.000000778 0.000003476 0.000000974 42 1 0.000000418 -0.000003124 0.000003434 43 1 0.000000876 -0.000003729 -0.000002084 44 1 -0.000000575 0.000001022 0.000006205 45 1 0.000000621 -0.000002356 -0.000002425 46 1 -0.000000343 0.000001924 -0.000000737 47 1 0.000000347 -0.000000960 -0.000002173 48 1 -0.000000639 0.000003356 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000054 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 16 17 18 100 DE= 1.96D-11 DEPred=-2.96D-12 R=-6.61D+00 Trust test=-6.61D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00067 0.00275 0.00409 0.00477 0.00566 Eigenvalues --- 0.00896 0.00940 0.01364 0.01499 0.01501 Eigenvalues --- 0.01599 0.01849 0.01964 0.02090 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02190 0.02196 Eigenvalues --- 0.02203 0.02214 0.02218 0.02238 0.02249 Eigenvalues --- 0.02273 0.02282 0.02307 0.02310 0.02486 Eigenvalues --- 0.02504 0.02718 0.02799 0.02975 0.04099 Eigenvalues --- 0.04878 0.05169 0.05302 0.05637 0.05699 Eigenvalues --- 0.05744 0.05829 0.06735 0.07049 0.07148 Eigenvalues --- 0.07825 0.08475 0.08848 0.09267 0.12258 Eigenvalues --- 0.14335 0.15078 0.15331 0.15963 0.15994 Eigenvalues --- 0.16000 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16035 0.16051 0.16107 0.16306 0.17252 Eigenvalues --- 0.17700 0.20211 0.20444 0.21283 0.22081 Eigenvalues --- 0.22512 0.22769 0.23047 0.23729 0.24119 Eigenvalues --- 0.24246 0.24518 0.24915 0.25001 0.25144 Eigenvalues --- 0.25508 0.25966 0.26642 0.26985 0.28024 Eigenvalues --- 0.28595 0.29341 0.30247 0.31095 0.31695 Eigenvalues --- 0.32639 0.33736 0.34107 0.34273 0.34561 Eigenvalues --- 0.34577 0.34660 0.35000 0.35097 0.35239 Eigenvalues --- 0.35460 0.35483 0.35542 0.35626 0.35685 Eigenvalues --- 0.35704 0.35873 0.35929 0.36365 0.36706 Eigenvalues --- 0.37127 0.40155 0.41448 0.42164 0.42823 Eigenvalues --- 0.43026 0.43481 0.44454 0.46019 0.46178 Eigenvalues --- 0.46556 0.46825 0.47302 0.47558 0.47684 Eigenvalues --- 0.48139 0.49599 0.50204 0.51324 0.52245 Eigenvalues --- 0.52951 0.53363 0.55403 0.56517 0.60580 Eigenvalues --- 0.63813 0.66299 1.30524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.05075942D-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: 0.53278 0.46722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.023440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550698 2.613048 2 9 0 -3.555459 -0.924289 1.740451 3 9 0 -6.938799 -0.986710 -1.491137 4 8 0 -0.783505 0.306816 -1.221870 5 7 0 -2.203786 2.004647 0.784488 6 7 0 1.569205 -1.036960 0.238665 7 7 0 -1.994674 2.742603 -0.325306 8 7 0 -3.829725 3.466293 0.764820 9 7 0 8.696821 0.780398 -1.731145 10 6 0 -1.506664 -0.179498 -0.116717 11 6 0 -0.867566 -1.537869 0.290943 12 6 0 -1.387737 0.834059 1.046905 13 6 0 -2.976277 -0.397512 -0.489790 14 6 0 -0.783451 -2.491126 -0.903814 15 6 0 0.498720 -1.349543 0.899589 16 6 0 -3.934629 -0.764333 0.453196 17 6 0 -3.420328 -0.237587 -1.803043 18 6 0 2.669097 -0.932661 1.066649 19 6 0 -5.270064 -0.968428 0.152987 20 6 0 -4.752100 -0.433365 -2.158062 21 6 0 -3.306606 2.438582 1.412940 22 6 0 2.416188 -1.173734 2.389663 23 6 0 -5.651865 -0.795516 -1.168834 24 6 0 3.973883 -0.574164 0.479467 25 6 0 -2.993501 3.608022 -0.292578 26 6 0 5.158061 -0.666367 1.223137 27 6 0 4.034258 -0.132027 -0.848415 28 6 0 6.375315 -0.316836 0.660586 29 6 0 5.247069 0.218513 -1.422338 30 6 0 6.420959 0.127783 -0.666388 31 6 0 7.681619 0.489266 -1.256095 32 1 0 -1.519498 -1.969446 1.057599 33 1 0 -0.343406 1.144270 1.131734 34 1 0 -1.718784 0.407352 1.993565 35 1 0 -0.125088 -2.073234 -1.666103 36 1 0 -1.773495 -2.650967 -1.336812 37 1 0 -0.383531 -3.455381 -0.583225 38 1 0 -1.026492 1.241695 -1.341721 39 1 0 -2.695112 0.039264 -2.559142 40 1 0 -5.980300 -1.248896 0.920515 41 1 0 -5.093703 -0.310232 -3.178588 42 1 0 -3.674660 1.985522 2.323013 43 1 0 3.095478 -1.143386 3.228635 44 1 0 -3.115064 4.364804 -1.054151 45 1 0 5.135328 -1.024903 2.246409 46 1 0 3.117395 -0.064870 -1.421927 47 1 0 7.289524 -0.391384 1.238457 48 1 0 5.290737 0.562852 -2.449480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531292 4.239657 6.295503 0.000000 5 N 4.975456 3.364455 6.045415 2.987524 0.000000 6 N 2.561247 5.341371 8.682216 3.078009 4.876962 7 N 5.885790 4.488819 6.301691 2.864230 1.349055 8 N 7.044971 4.506028 5.880895 4.817540 2.186429 9 N 9.345262 12.848202 15.736991 9.505800 11.253907 10 C 3.802584 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569768 2.876076 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953253 4.138978 6.363688 2.815961 5.007963 15 C 1.744572 4.162242 7.820736 2.981311 4.308988 16 C 5.225161 1.351436 3.585376 3.725961 3.282198 17 C 6.219562 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260925 9.942679 4.323666 5.696699 19 C 6.536528 2.337062 2.342682 4.862683 4.317410 20 C 7.373671 4.107476 2.352155 4.144160 4.593083 21 C 5.820145 3.387933 5.775735 4.225244 1.341441 22 C 1.715290 6.012010 10.129727 5.047102 5.832911 23 C 7.480432 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642229 11.096852 5.128686 6.701261 25 C 7.009093 4.999085 6.173612 4.079905 2.086752 26 C 4.698521 8.732672 12.401771 6.498258 7.843693 27 C 4.972873 8.058146 11.025043 4.852103 6.793007 28 C 6.073786 10.007766 13.503491 7.428411 8.888509 29 C 6.290301 9.423042 12.245517 6.034551 7.973430 30 C 6.755979 10.316425 13.431509 7.228064 8.945047 31 C 8.189680 11.715347 14.696611 8.467159 10.206938 32 H 2.789427 2.388258 6.068826 3.304396 4.041814 33 H 3.266469 3.868690 7.410786 2.536626 2.078904 34 H 3.217334 2.282698 6.429239 3.350206 2.061176 35 H 4.400419 4.969118 6.902015 2.509082 5.191868 36 H 4.818661 3.953019 5.428990 3.121181 5.134180 37 H 3.891868 4.676219 7.063298 3.836922 5.915731 38 H 5.159592 4.537284 6.320086 0.973348 2.547328 39 H 6.418894 4.489447 4.494679 2.348217 3.909475 40 H 6.953983 2.580216 2.608357 5.832385 4.986592 41 H 8.325984 5.190396 2.590270 4.773604 5.423676 42 H 5.677654 2.969947 5.834082 4.872681 2.128590 43 H 2.451437 6.818920 11.089974 6.079194 6.630699 44 H 7.964965 5.998187 6.591708 4.683115 3.127517 45 H 4.424200 8.706084 12.639433 6.988206 8.073288 46 H 4.904727 7.434125 10.098595 3.923671 6.120958 47 H 6.774717 10.869666 14.500010 8.468441 9.801530 48 H 7.116439 9.900621 12.364511 6.202339 8.288860 6 7 8 9 10 6 N 0.000000 7 N 5.225360 0.000000 8 N 7.050147 2.253778 0.000000 9 N 7.614844 10.960597 13.052135 0.000000 10 C 3.212866 2.969905 4.411973 10.374916 0.000000 11 C 2.488272 4.469069 5.834431 10.046925 1.555573 12 C 3.591305 2.427730 3.601601 10.460342 1.547726 13 C 4.647682 3.294074 4.151074 11.797866 1.531821 14 C 2.992465 5.403114 6.896011 10.062947 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534452 16 C 5.514757 4.082657 4.243384 12.911664 2.561610 17 C 5.450047 3.619078 4.525512 12.160048 2.551310 18 C 1.380651 6.098841 7.853444 6.862629 4.405064 19 C 6.840149 4.972795 4.702730 14.201487 3.854650 20 C 6.787306 4.587936 4.959975 13.510328 3.842446 21 C 6.101791 2.198885 1.322839 12.518671 3.526185 22 C 2.315789 6.493416 7.948673 7.761832 4.760170 23 C 7.360924 5.157991 5.022174 14.445916 4.320777 24 C 2.460618 6.875484 8.792214 5.387744 5.526988 25 C 6.532715 1.321998 1.355526 12.113157 4.072704 26 C 3.739841 8.073436 9.902991 4.831535 6.815483 27 C 2.842030 6.699639 8.797310 4.832310 5.589227 28 C 4.878041 8.965983 10.884198 3.509087 7.921405 29 C 4.226325 7.747086 9.885339 3.508827 6.890281 30 C 5.071021 8.819098 10.875225 2.595990 7.952595 31 C 6.474973 9.978704 12.060590 1.158044 9.282779 32 H 3.328704 4.933723 5.913554 10.941294 2.140817 33 H 3.035361 2.721088 4.204859 9.489688 2.159667 34 H 3.997073 3.302526 3.914461 11.067857 2.200609 35 H 2.751842 5.337168 7.093665 9.272191 2.809909 36 H 4.032467 5.492054 6.787180 11.025302 2.769114 37 H 3.215189 6.409158 7.848761 10.085253 3.494348 38 H 3.798359 2.055042 4.152646 9.742036 1.936747 39 H 5.212522 3.576125 4.907199 11.446003 2.725015 40 H 7.583196 5.776620 5.184806 15.052149 4.715175 41 H 7.523303 5.202403 5.604485 13.909102 4.717944 42 H 6.401408 3.226317 2.155155 13.074481 3.916605 43 H 3.358685 7.324006 8.676288 7.724986 5.770631 44 H 7.265866 2.101910 2.150981 12.362318 4.910846 45 H 4.092483 8.464322 10.135982 5.635981 7.100362 46 H 2.469699 5.934453 8.094038 5.651556 4.806104 47 H 5.842807 9.922881 11.778952 3.488853 8.902489 48 H 4.861617 7.895609 10.096758 3.487799 7.224786 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424883 5.880403 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829368 20 C 4.723045 4.816338 2.436794 4.643026 6.144894 21 C 4.797912 2.527950 3.431170 6.002972 5.393879 22 C 3.914111 4.506005 6.162179 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162051 6.512681 24 C 4.940031 5.572437 7.019643 5.312292 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180156 26 C 6.159276 6.717872 8.317082 6.569264 4.720262 27 C 5.225171 5.824397 7.024721 5.364582 4.127699 28 C 7.354379 7.857403 9.422428 7.643482 5.971430 29 C 6.588549 7.106104 8.298949 6.631605 5.513344 30 C 7.537472 8.025580 9.413562 7.669327 6.301404 31 C 8.921389 9.363542 10.722143 8.981328 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189654 2.642380 34 H 2.721651 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766269 3.750234 39 H 3.735005 3.917206 2.133553 3.577350 4.908378 40 H 5.159448 5.044433 3.426071 5.646109 6.479835 41 H 5.604014 5.735711 3.423558 5.339397 6.999063 42 H 4.942000 2.860827 3.752126 6.229918 5.528643 43 H 4.948876 5.363717 7.158857 5.825774 3.494297 44 H 6.457715 4.456933 4.797648 7.243120 7.037777 45 H 6.334171 6.888028 8.583621 6.863357 4.839158 46 H 4.580783 5.215307 6.173522 4.622960 3.727906 47 H 8.291582 8.765459 10.410261 8.612269 6.866434 48 H 7.060287 7.543228 8.550217 6.972204 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402085 4.185374 6.869805 4.129208 4.805162 22 C 6.652097 7.247074 1.368373 8.007705 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745805 1.475049 9.258110 9.116971 25 C 4.534246 4.153600 7.384465 5.130805 4.785970 26 C 9.125755 9.106612 2.508055 10.487242 10.473685 27 C 8.099208 7.516204 2.484381 9.395360 8.888536 28 C 10.321734 10.101008 3.778912 11.674634 11.479447 29 C 9.422695 8.687735 3.763801 10.700493 10.047368 30 C 10.454068 9.913446 4.266664 11.770856 11.286151 31 C 11.808065 11.139152 5.704594 13.109404 12.500486 32 H 2.765946 3.846526 4.315013 3.985863 4.811417 33 H 4.123113 4.471006 3.659652 5.449165 5.722611 34 H 2.942032 4.210158 4.680631 4.229904 5.209973 35 H 4.551621 3.774514 4.071402 5.567806 4.933602 36 H 3.381422 2.958688 5.335338 4.156493 3.803196 37 H 4.574517 4.589585 4.290074 5.532192 5.540495 38 H 3.962718 2.851587 4.917870 5.012654 4.165620 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335491 4.693744 7.094892 3.997517 5.204990 43 H 7.567639 8.282149 2.213683 8.914736 9.544900 44 H 5.408496 4.672904 8.125112 5.877463 5.188539 45 H 9.249196 9.498273 2.735441 10.614037 10.840227 46 H 7.330510 6.551100 2.673395 8.581739 7.912435 47 H 11.257768 11.134420 4.655195 12.619607 12.511547 48 H 9.761881 8.771616 4.633866 10.983996 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837631 0.000000 23 C 4.756594 8.826065 0.000000 24 C 7.934327 2.536681 9.768363 0.000000 25 C 2.091511 7.702230 5.217841 8.162792 0.000000 26 C 9.018166 3.022593 11.072158 1.401365 9.328224 27 C 8.100003 3.766756 9.714106 1.400856 7.980371 28 C 10.094452 4.404392 12.174931 2.421961 10.202340 29 C 9.280779 4.948090 10.948939 2.422024 8.981766 30 C 10.212194 5.203036 12.118498 2.791754 10.044095 31 C 11.474523 6.616788 13.395524 4.229700 11.163028 32 H 4.769773 4.230506 4.838550 5.697218 5.924847 33 H 3.245748 3.817183 6.102059 4.692276 3.888669 34 H 2.642763 4.444629 5.188139 5.971795 4.134688 35 H 6.321317 4.869951 5.694304 4.863358 6.510839 36 H 5.984570 5.798472 4.302635 6.375291 6.461717 37 H 6.875161 4.677863 5.930696 5.330833 7.535786 38 H 3.770890 5.622239 5.057093 5.622973 3.251050 39 H 4.680607 7.217162 3.372270 7.354246 4.238205 40 H 4.581333 8.524380 2.163054 9.986768 5.829426 41 H 5.641969 9.388798 2.141532 9.781214 5.300246 42 H 1.081185 6.861761 4.882265 8.273504 3.152428 43 H 7.557376 1.079922 9.796671 2.941690 8.488257 44 H 3.135850 8.551609 5.751297 8.774882 1.080504 45 H 9.162787 2.726975 11.317245 2.161991 9.694758 46 H 7.454632 4.031065 8.803284 2.146684 7.218630 47 H 10.968917 5.068210 13.169583 3.406310 11.139117 48 H 9.609941 5.890337 11.100710 3.406705 9.085917 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075693 7.531512 8.391743 33 H 5.792486 4.971304 6.891880 6.215603 7.072702 34 H 7.002673 6.439354 8.235030 7.760616 8.567901 35 H 6.183740 4.662302 7.124160 5.845648 6.978154 36 H 7.651042 6.349299 8.708666 7.584824 8.678709 37 H 6.461484 5.534606 7.555099 6.775342 7.690712 38 H 6.961889 5.267035 7.824640 6.356962 7.560516 39 H 8.745048 6.945528 9.631516 8.025128 9.310913 40 H 11.157687 10.230732 12.393446 11.562701 12.577945 41 H 11.162467 9.422374 12.094530 10.502168 11.793661 42 H 9.287583 8.600546 10.443491 9.836016 10.691549 43 H 2.916131 4.304241 4.246809 5.302421 5.276921 44 H 9.947026 8.448469 10.720325 9.340908 10.442147 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398320 3.329252 0.000000 34 H 9.946586 2.562210 1.782545 0.000000 35 H 8.226736 3.061651 4.269413 4.699612 0.000000 36 H 9.963271 2.502437 4.747916 4.521916 1.777485 37 H 9.003312 2.488117 4.909123 4.831507 1.774753 38 H 8.740977 4.038715 2.567894 3.507069 3.450581 39 H 10.467902 4.300907 4.513771 4.670744 3.444588 40 H 13.942986 4.520701 6.127514 4.696287 6.453962 41 H 12.943880 5.785604 6.577217 6.217409 5.484790 42 H 12.000578 4.678436 3.636496 2.534680 6.707161 43 H 6.618992 5.166603 4.632094 5.206468 5.932549 44 H 11.472965 6.864987 4.778286 5.186482 7.124800 45 H 4.587357 6.825844 5.997028 7.006721 6.639182 46 H 4.600729 5.592516 4.467700 5.939462 3.821890 47 H 2.674336 8.951081 7.786606 9.075119 8.138892 48 H 2.673181 8.067927 6.701247 8.300495 6.074026 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963693 4.801170 0.000000 39 H 3.095289 4.632516 2.390031 0.000000 40 H 4.975795 6.201099 5.988402 4.955787 0.000000 41 H 4.460377 6.230056 4.724909 2.501819 4.297649 42 H 6.205302 6.991507 4.582177 5.346295 4.212414 43 H 6.842734 5.655007 6.600562 8.272120 9.365271 44 H 7.148479 8.296887 3.768108 4.599092 6.604733 45 H 7.950811 6.661220 7.481990 9.248869 11.196667 46 H 5.533168 4.945247 4.345727 5.923626 9.468738 47 H 9.688965 8.460636 8.858916 10.691126 13.301302 48 H 7.840283 7.199057 6.449445 8.003746 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431172 7.512988 0.000000 44 H 5.503109 4.168857 9.340945 0.000000 45 H 11.600622 9.310447 2.267111 10.392864 0.000000 46 H 8.400487 8.022512 4.774035 7.655117 4.295394 47 H 13.147668 11.271170 4.702801 11.667597 2.461275 48 H 10.446553 10.255682 6.322294 9.330556 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729464906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2782 1536. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 -0.000003157 -0.000001995 2 9 0.000000513 -0.000002429 -0.000000149 3 9 -0.000000316 0.000001272 0.000000599 4 8 -0.000000316 0.000001419 0.000000657 5 7 0.000000035 -0.000001120 0.000003119 6 7 0.000000094 -0.000000200 -0.000001548 7 7 -0.000000222 0.000000365 0.000004088 8 7 -0.000000177 -0.000001340 0.000005227 9 7 -0.000000506 0.000002732 -0.000001091 10 6 -0.000000058 0.000000029 0.000000254 11 6 0.000000224 -0.000000438 -0.000001556 12 6 0.000000205 -0.000001397 0.000001472 13 6 -0.000000080 0.000000332 0.000000356 14 6 -0.000000036 0.000001042 -0.000002729 15 6 0.000000323 -0.000001077 -0.000001668 16 6 0.000000179 -0.000000866 0.000000129 17 6 -0.000000408 0.000001922 0.000000675 18 6 0.000000352 -0.000001133 -0.000001665 19 6 0.000000096 -0.000000615 0.000000210 20 6 -0.000000520 0.000002254 0.000000732 21 6 0.000000168 -0.000002030 0.000003883 22 6 0.000000652 -0.000002759 -0.000001926 23 6 -0.000000204 0.000000983 0.000000568 24 6 0.000000161 -0.000000314 -0.000001571 25 6 -0.000000286 0.000000081 0.000005192 26 6 0.000000377 -0.000001142 -0.000001992 27 6 -0.000000175 0.000001362 -0.000001068 28 6 0.000000191 -0.000000353 -0.000001961 29 6 -0.000000307 0.000002136 -0.000000892 30 6 -0.000000156 0.000001272 -0.000001323 31 6 -0.000000427 0.000002088 -0.000001144 32 1 0.000000397 -0.000001443 -0.000001906 33 1 0.000000189 -0.000001440 0.000001592 34 1 0.000000457 -0.000002583 0.000001035 35 1 -0.000000265 0.000001996 -0.000002397 36 1 -0.000000145 0.000001480 -0.000002703 37 1 0.000000111 0.000000656 -0.000004026 38 1 -0.000000422 0.000001538 0.000001879 39 1 -0.000000648 0.000002919 0.000000817 40 1 0.000000324 -0.000001604 0.000000055 41 1 -0.000000761 0.000003487 0.000000983 42 1 0.000000398 -0.000003166 0.000003430 43 1 0.000000883 -0.000003741 -0.000002050 44 1 -0.000000602 0.000001043 0.000006214 45 1 0.000000632 -0.000002413 -0.000002400 46 1 -0.000000358 0.000001979 -0.000000744 47 1 0.000000321 -0.000001018 -0.000002169 48 1 -0.000000663 0.000003391 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000072 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 16 17 18 101 DE= -5.91D-12 DEPred=-1.02D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00131 0.00226 0.00271 0.00456 0.00613 Eigenvalues --- 0.00890 0.00936 0.01324 0.01484 0.01503 Eigenvalues --- 0.01608 0.01848 0.01978 0.02090 0.02113 Eigenvalues --- 0.02148 0.02155 0.02188 0.02190 0.02196 Eigenvalues --- 0.02203 0.02214 0.02218 0.02239 0.02247 Eigenvalues --- 0.02272 0.02282 0.02306 0.02310 0.02486 Eigenvalues --- 0.02503 0.02703 0.02798 0.03060 0.04095 Eigenvalues --- 0.04885 0.05182 0.05312 0.05635 0.05701 Eigenvalues --- 0.05742 0.05854 0.06711 0.07002 0.07243 Eigenvalues --- 0.07839 0.08443 0.08863 0.09268 0.12286 Eigenvalues --- 0.14269 0.15056 0.15390 0.15953 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16042 0.16052 0.16108 0.16295 0.17264 Eigenvalues --- 0.17662 0.20148 0.20499 0.21318 0.22075 Eigenvalues --- 0.22518 0.22764 0.23003 0.23700 0.24075 Eigenvalues --- 0.24232 0.24474 0.24914 0.25004 0.25202 Eigenvalues --- 0.25485 0.25963 0.26627 0.26925 0.27984 Eigenvalues --- 0.28572 0.29328 0.30232 0.31084 0.31664 Eigenvalues --- 0.32623 0.33828 0.34091 0.34239 0.34557 Eigenvalues --- 0.34576 0.34631 0.35007 0.35086 0.35265 Eigenvalues --- 0.35455 0.35482 0.35539 0.35623 0.35682 Eigenvalues --- 0.35700 0.35876 0.35931 0.36354 0.36709 Eigenvalues --- 0.37032 0.40127 0.41295 0.42163 0.42796 Eigenvalues --- 0.43020 0.43470 0.44489 0.45983 0.46114 Eigenvalues --- 0.46575 0.46832 0.47265 0.47554 0.47692 Eigenvalues --- 0.48135 0.49568 0.49948 0.51335 0.52227 Eigenvalues --- 0.52951 0.53296 0.55401 0.56504 0.60611 Eigenvalues --- 0.63810 0.66169 1.30506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.01033846D-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: 0.43675 0.56325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.385628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550692 2.613052 2 9 0 -3.555461 -0.924295 1.740449 3 9 0 -6.938794 -0.986711 -1.491146 4 8 0 -0.783503 0.306821 -1.221862 5 7 0 -2.203791 2.004649 0.784493 6 7 0 1.569206 -1.036957 0.238667 7 7 0 -1.994671 2.742609 -0.325296 8 7 0 -3.829741 3.466282 0.764810 9 7 0 8.696822 0.780387 -1.731155 10 6 0 -1.506664 -0.179495 -0.116711 11 6 0 -0.867565 -1.537866 0.290949 12 6 0 -1.387742 0.834061 1.046912 13 6 0 -2.976275 -0.397511 -0.489788 14 6 0 -0.783451 -2.491123 -0.903808 15 6 0 0.498721 -1.349539 0.899593 16 6 0 -3.934629 -0.764336 0.453194 17 6 0 -3.420324 -0.237582 -1.803042 18 6 0 2.669100 -0.932658 1.066650 19 6 0 -5.270063 -0.968432 0.152982 20 6 0 -4.752094 -0.433360 -2.158065 21 6 0 -3.306623 2.438573 1.412932 22 6 0 2.416192 -1.173730 2.389665 23 6 0 -5.651861 -0.795516 -1.168840 24 6 0 3.973886 -0.574164 0.479465 25 6 0 -2.993505 3.608021 -0.292578 26 6 0 5.158064 -0.666370 1.223133 27 6 0 4.034259 -0.132027 -0.848416 28 6 0 6.375318 -0.316841 0.660580 29 6 0 5.247069 0.218510 -1.422342 30 6 0 6.420960 0.127778 -0.666394 31 6 0 7.681620 0.489258 -1.256103 32 1 0 -1.519496 -1.969442 1.057606 33 1 0 -0.343411 1.144274 1.131745 34 1 0 -1.718792 0.407354 1.993571 35 1 0 -0.125090 -2.073231 -1.666098 36 1 0 -1.773495 -2.650966 -1.336803 37 1 0 -0.383529 -3.455377 -0.583218 38 1 0 -1.026488 1.241701 -1.341712 39 1 0 -2.695106 0.039274 -2.559139 40 1 0 -5.980300 -1.248904 0.920506 41 1 0 -5.093695 -0.310224 -3.178591 42 1 0 -3.674685 1.985507 2.322999 43 1 0 3.095483 -1.143382 3.228636 44 1 0 -3.115063 4.364805 -1.054150 45 1 0 5.135333 -1.024906 2.246406 46 1 0 3.117395 -0.064869 -1.421927 47 1 0 7.289528 -0.391392 1.238450 48 1 0 5.290736 0.562849 -2.449484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531288 4.239657 6.295503 0.000000 5 N 4.975458 3.364458 6.045414 2.987523 0.000000 6 N 2.561247 5.341373 8.682215 3.078007 4.876966 7 N 5.885788 4.488826 6.301698 2.864231 1.349055 8 N 7.044976 4.506026 5.880876 4.817533 2.186429 9 N 9.345262 12.848207 15.736986 9.505798 11.253918 10 C 3.802584 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114852 6.351335 2.387160 3.818179 12 C 3.569769 2.876077 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953253 4.138971 6.363684 2.815963 5.007962 15 C 1.744572 4.162243 7.820737 2.981308 4.308990 16 C 5.225166 1.351436 3.585376 3.725961 3.282200 17 C 6.219564 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260929 9.942679 4.323662 5.696705 19 C 6.536533 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593080 21 C 5.820152 3.387930 5.775717 4.225238 1.341441 22 C 1.715290 6.012017 10.129731 5.047098 5.832916 23 C 7.480436 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642234 11.096850 5.128683 6.701268 25 C 7.009094 4.999088 6.173608 4.079902 2.086752 26 C 4.698521 8.732678 12.401771 6.498255 7.843701 27 C 4.972873 8.058149 11.025039 4.852100 6.793014 28 C 6.073786 10.007771 13.503490 7.428408 8.888519 29 C 6.290301 9.423046 12.245512 6.034549 7.973438 30 C 6.755979 10.316430 13.431505 7.228062 8.945057 31 C 8.189680 11.715352 14.696607 8.467158 10.206948 32 H 2.789427 2.388255 6.068830 3.304396 4.041812 33 H 3.266467 3.868691 7.410785 2.536626 2.078904 34 H 3.217339 2.282699 6.429238 3.350206 2.061176 35 H 4.400420 4.969111 6.902007 2.509084 5.191869 36 H 4.818660 3.953009 5.428985 3.121186 5.134179 37 H 3.891868 4.676212 7.063296 3.836923 5.915731 38 H 5.159588 4.537285 6.320088 0.973348 2.547327 39 H 6.418895 4.489447 4.494679 2.348217 3.909471 40 H 6.953989 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423672 42 H 5.677665 2.969937 5.834055 4.872674 2.128590 43 H 2.451437 6.818927 11.089979 6.079190 6.630705 44 H 7.964964 5.998193 6.591708 4.683112 3.127517 45 H 4.424201 8.706091 12.639434 6.988203 8.073297 46 H 4.904727 7.434127 10.098590 3.923669 6.120964 47 H 6.774717 10.869672 14.500009 8.468439 9.801540 48 H 7.116439 9.900624 12.364504 6.202337 8.288868 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050151 2.253778 0.000000 9 N 7.614844 10.960601 13.052151 0.000000 10 C 3.212867 2.969907 4.411967 10.374918 0.000000 11 C 2.488272 4.469071 5.834426 10.046925 1.555573 12 C 3.591311 2.427730 3.601601 10.460352 1.547727 13 C 4.647681 3.294079 4.151062 11.797866 1.531821 14 C 2.992465 5.403118 6.896002 10.062945 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514757 4.082664 4.243375 12.911665 2.561610 17 C 5.450045 3.619082 4.525493 12.160043 2.551310 18 C 1.380652 6.098841 7.853452 6.862629 4.405065 19 C 6.840149 4.972803 4.702718 14.201486 3.854650 20 C 6.787304 4.587942 4.959954 13.510321 3.842446 21 C 6.101796 2.198885 1.322838 12.518688 3.526179 22 C 2.315789 6.493415 7.948682 7.761832 4.760170 23 C 7.360923 5.157997 5.022156 14.445912 4.320777 24 C 2.460618 6.875485 8.792224 5.387744 5.526989 25 C 6.532716 1.321998 1.355526 12.113165 4.072702 26 C 3.739841 8.073437 9.903005 4.831535 6.815484 27 C 2.842030 6.699640 8.797319 4.832310 5.589228 28 C 4.878041 8.965985 10.884214 3.509087 7.921406 29 C 4.226325 7.747088 9.885350 3.508827 6.890282 30 C 5.071021 8.819100 10.875239 2.595990 7.952596 31 C 6.474973 9.978707 12.060605 1.158044 9.282780 32 H 3.328704 4.933724 5.913549 10.941293 2.140817 33 H 3.035369 2.721085 4.204862 9.489701 2.159667 34 H 3.997080 3.302526 3.914461 11.067870 2.200609 35 H 2.751842 5.337172 7.093656 9.272189 2.809909 36 H 4.032467 5.492059 6.787168 11.025300 2.769114 37 H 3.215187 6.409160 7.848753 10.085249 3.494348 38 H 3.798356 2.055043 4.152640 9.742035 1.936748 39 H 5.212519 3.576127 4.907180 11.445997 2.725016 40 H 7.583196 5.776629 5.184797 15.052150 4.715175 41 H 7.523301 5.202407 5.604462 13.909093 4.717944 42 H 6.401415 3.226317 2.155155 13.074504 3.916597 43 H 3.358685 7.324004 8.676300 7.724986 5.770632 44 H 7.265865 2.101910 2.150981 12.362323 4.910845 45 H 4.092483 8.464323 10.135997 5.635981 7.100363 46 H 2.469700 5.934454 8.094043 5.651556 4.806105 47 H 5.842807 9.922883 11.778969 3.488853 8.902491 48 H 4.861617 7.895612 10.096767 3.487799 7.224787 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840985 4.494033 17 C 3.548537 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424890 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854387 5.829369 20 C 4.723046 4.816337 2.436794 4.643024 6.144894 21 C 4.797907 2.527950 3.431158 6.002964 5.393881 22 C 3.914111 4.506010 6.162181 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162048 6.512681 24 C 4.940031 5.572445 7.019643 5.312290 3.585314 25 C 5.598238 3.473840 4.010421 6.515942 6.180155 26 C 6.159276 6.717881 8.317082 6.569262 4.720262 27 C 5.225171 5.824405 7.024720 5.364581 4.127699 28 C 7.354378 7.857412 9.422428 7.643480 5.971430 29 C 6.588549 7.106113 8.298947 6.631603 5.513344 30 C 7.537471 8.025589 9.413562 7.669325 6.301404 31 C 8.921389 9.363552 10.722142 8.981326 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033286 35 H 2.160537 4.172178 3.510129 1.090486 2.737818 36 H 2.170088 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750232 39 H 3.735007 3.917205 2.133553 3.577353 4.908377 40 H 5.159447 5.044433 3.426071 5.646102 6.479836 41 H 5.604016 5.735709 3.423558 5.339397 6.999064 42 H 4.941993 2.860827 3.752109 6.229906 5.528646 43 H 4.948876 5.363722 7.158859 5.825773 3.494297 44 H 6.457713 4.456933 4.797647 7.243119 7.037775 45 H 6.334171 6.888036 8.583622 6.863355 4.839158 46 H 4.580783 5.215314 6.173520 4.622960 3.727906 47 H 8.291582 8.765468 10.410262 8.612266 6.866434 48 H 7.060287 7.543236 8.550215 6.972203 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767521 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402074 4.185357 6.869816 4.129195 4.805143 22 C 6.652101 7.247074 1.368373 8.007709 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910844 7.745803 1.475049 9.258111 9.116968 25 C 4.534247 4.153593 7.384467 5.130805 4.785963 26 C 9.125758 9.106609 2.508055 10.487244 10.473683 27 C 8.099208 7.516200 2.484381 9.395359 8.888531 28 C 10.321737 10.101005 3.778912 11.674635 11.479444 29 C 9.422696 8.687730 3.763801 10.700492 10.047362 30 C 10.454069 9.913441 4.266664 11.770856 11.286146 31 C 11.808066 11.139147 5.704594 13.109404 12.500480 32 H 2.765947 3.846530 4.315013 3.985864 4.811421 33 H 4.123114 4.471006 3.659659 5.449165 5.722610 34 H 2.942032 4.210157 4.680641 4.229903 5.209972 35 H 4.551614 3.774511 4.071402 5.567798 4.933597 36 H 3.381414 2.958690 5.335337 4.156484 3.803195 37 H 4.574512 4.589586 4.290073 5.532187 5.540495 38 H 3.962720 2.851587 4.917867 5.012656 4.165621 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153592 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335472 4.693723 7.094906 3.997494 5.204965 43 H 7.567644 8.282150 2.213683 8.914742 9.544902 44 H 5.408499 4.672899 8.125112 5.877466 5.188535 45 H 9.249200 9.498272 2.735441 10.614041 10.840226 46 H 7.330509 6.551095 2.673395 8.581737 7.912430 47 H 11.257771 11.134417 4.655195 12.619609 12.511544 48 H 9.761881 8.771610 4.633866 10.983994 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756576 8.826068 0.000000 24 C 7.934340 2.536681 9.768362 0.000000 25 C 2.091511 7.702233 5.217838 8.162797 0.000000 26 C 9.018183 3.022593 11.072158 1.401365 9.328230 27 C 8.100014 3.766756 9.714103 1.400857 7.980375 28 C 10.094469 4.404392 12.174930 2.421961 10.202347 29 C 9.280792 4.948090 10.948935 2.422024 8.981771 30 C 10.212210 5.203036 12.118495 2.791754 10.044102 31 C 11.474540 6.616788 13.395521 4.229700 11.163035 32 H 4.769767 4.230506 4.838554 5.697218 5.924845 33 H 3.245751 3.817187 6.102058 4.692286 3.888669 34 H 2.642764 4.444638 5.188138 5.971806 4.134688 35 H 6.321310 4.869952 5.694297 4.863357 6.510836 36 H 5.984557 5.798471 4.302629 6.375290 6.461714 37 H 6.875154 4.677861 5.930694 5.330830 7.535784 38 H 3.770885 5.622235 5.057095 5.622970 3.251047 39 H 4.680591 7.217161 3.372270 7.354242 4.238195 40 H 4.581322 8.524386 2.163054 9.986771 5.829428 41 H 5.641950 9.388798 2.141532 9.781210 5.300237 42 H 1.081185 6.861778 4.882239 8.273521 3.152428 43 H 7.557391 1.079922 9.796675 2.941690 8.488260 44 H 3.135850 8.551609 5.751296 8.774884 1.080504 45 H 9.162804 2.726976 11.317246 2.161991 9.694764 46 H 7.454639 4.031065 8.803280 2.146684 7.218631 47 H 10.968936 5.068210 13.169582 3.406310 11.139125 48 H 9.609952 5.890337 11.100704 3.406705 9.085921 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075692 7.531512 8.391743 33 H 5.792496 4.971315 6.891891 6.215615 7.072714 34 H 7.002685 6.439364 8.235042 7.760627 8.567913 35 H 6.183739 4.662302 7.124159 5.845647 6.978153 36 H 7.651040 6.349298 8.708664 7.584823 8.678707 37 H 6.461480 5.534604 7.555095 6.775339 7.690708 38 H 6.961886 5.267033 7.824638 6.356960 7.560514 39 H 8.745045 6.945522 9.631511 8.025122 9.310907 40 H 11.157691 10.230732 12.393449 11.562701 12.577947 41 H 11.162463 9.422368 12.094525 10.502160 11.793653 42 H 9.287605 8.600560 10.443514 9.836033 10.691570 43 H 2.916131 4.304242 4.246810 5.302421 5.276922 44 H 9.947029 8.448469 10.720328 9.340909 10.442150 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398333 3.329249 0.000000 34 H 9.946599 2.562207 1.782545 0.000000 35 H 8.226735 3.061651 4.269418 4.699613 0.000000 36 H 9.963269 2.502436 4.747917 4.521914 1.777485 37 H 9.003308 2.488117 4.909124 4.831507 1.774753 38 H 8.740976 4.038715 2.567893 3.507068 3.450582 39 H 10.467896 4.300912 4.513770 4.670743 3.444588 40 H 13.942987 4.520701 6.127515 4.696287 6.453954 41 H 12.943872 5.785609 6.577216 6.217408 5.484785 42 H 12.000600 4.678427 3.636502 2.534681 6.707151 43 H 6.618992 5.166603 4.632097 5.206478 5.932549 44 H 11.472969 6.864986 4.778286 5.186482 7.124797 45 H 4.587357 6.825843 5.997036 7.006733 6.639181 46 H 4.600729 5.592516 4.467711 5.939471 3.821890 47 H 2.674336 8.951081 7.786617 9.075132 8.138890 48 H 2.673181 8.067927 6.701259 8.300506 6.074025 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801172 0.000000 39 H 3.095297 4.632520 2.390030 0.000000 40 H 4.975784 6.201093 5.988404 4.955787 0.000000 41 H 4.460379 6.230057 4.724909 2.501819 4.297649 42 H 6.205284 6.991496 4.582171 5.346276 4.212393 43 H 6.842734 5.655005 6.600557 8.272119 9.365278 44 H 7.148478 8.296885 3.768105 4.599084 6.604738 45 H 7.950809 6.661216 7.481987 9.248866 11.196672 46 H 5.533168 4.945245 4.345725 5.923619 9.468737 47 H 9.688962 8.460632 8.858913 10.691121 13.301306 48 H 7.840283 7.199054 6.449444 8.003739 11.902753 41 42 43 44 45 41 H 0.000000 42 H 6.127925 0.000000 43 H 10.431173 7.513009 0.000000 44 H 5.503102 4.168857 9.340946 0.000000 45 H 11.600620 9.310470 2.267112 10.392867 0.000000 46 H 8.400480 8.022522 4.774035 7.655116 4.295394 47 H 13.147663 11.271195 4.702801 11.667602 2.461275 48 H 10.446543 10.255697 6.322295 9.330557 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730209857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2466 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2830 2535. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003199 -0.000001960 2 9 0.000000489 -0.000002409 -0.000000146 3 9 -0.000000295 0.000001282 0.000000620 4 8 -0.000000342 0.000001420 0.000000669 5 7 -0.000000020 -0.000001180 0.000003007 6 7 0.000000173 -0.000000222 -0.000001531 7 7 -0.000000322 0.000000111 0.000003823 8 7 0.000000002 -0.000001151 0.000005329 9 7 -0.000000474 0.000002768 -0.000001079 10 6 0.000000044 -0.000000003 0.000000293 11 6 0.000000153 -0.000000435 -0.000001547 12 6 0.000000197 -0.000001399 0.000001459 13 6 -0.000000118 0.000000372 0.000000359 14 6 -0.000000041 0.000001009 -0.000002760 15 6 0.000000328 -0.000001044 -0.000001688 16 6 0.000000174 -0.000000873 0.000000186 17 6 -0.000000459 0.000001922 0.000000622 18 6 0.000000321 -0.000001125 -0.000001715 19 6 0.000000074 -0.000000595 0.000000186 20 6 -0.000000492 0.000002255 0.000000763 21 6 0.000000214 -0.000001971 0.000003990 22 6 0.000000704 -0.000002738 -0.000001926 23 6 -0.000000211 0.000000979 0.000000531 24 6 0.000000158 -0.000000313 -0.000001589 25 6 -0.000000382 0.000000086 0.000005314 26 6 0.000000322 -0.000001137 -0.000001988 27 6 -0.000000230 0.000001302 -0.000001018 28 6 0.000000184 -0.000000360 -0.000001801 29 6 -0.000000409 0.000002116 -0.000000923 30 6 -0.000000168 0.000001285 -0.000001317 31 6 -0.000000319 0.000002090 -0.000001227 32 1 0.000000409 -0.000001431 -0.000001938 33 1 0.000000187 -0.000001418 0.000001597 34 1 0.000000451 -0.000002603 0.000001020 35 1 -0.000000251 0.000002013 -0.000002398 36 1 -0.000000126 0.000001478 -0.000002692 37 1 0.000000118 0.000000670 -0.000004022 38 1 -0.000000420 0.000001549 0.000001884 39 1 -0.000000627 0.000002884 0.000000826 40 1 0.000000328 -0.000001591 0.000000065 41 1 -0.000000763 0.000003472 0.000000989 42 1 0.000000422 -0.000003123 0.000003458 43 1 0.000000883 -0.000003724 -0.000002065 44 1 -0.000000590 0.000001016 0.000006206 45 1 0.000000630 -0.000002381 -0.000002431 46 1 -0.000000340 0.000001950 -0.000000737 47 1 0.000000345 -0.000000982 -0.000002178 48 1 -0.000000643 0.000003380 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000048 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 16 17 18 102 DE= 4.77D-11 DEPred=-1.39D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00255 0.00406 0.00474 0.00608 Eigenvalues --- 0.00883 0.00938 0.01342 0.01475 0.01501 Eigenvalues --- 0.01606 0.01848 0.01973 0.02091 0.02113 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02196 Eigenvalues --- 0.02203 0.02214 0.02218 0.02239 0.02246 Eigenvalues --- 0.02272 0.02282 0.02307 0.02310 0.02476 Eigenvalues --- 0.02503 0.02701 0.02798 0.03048 0.04100 Eigenvalues --- 0.04878 0.05139 0.05295 0.05636 0.05695 Eigenvalues --- 0.05741 0.05833 0.06714 0.06998 0.07067 Eigenvalues --- 0.07815 0.08484 0.08817 0.09258 0.12234 Eigenvalues --- 0.14269 0.14787 0.15261 0.15955 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16040 0.16053 0.16108 0.16305 0.17248 Eigenvalues --- 0.17797 0.19999 0.20461 0.20759 0.22077 Eigenvalues --- 0.22476 0.22763 0.23054 0.23750 0.24086 Eigenvalues --- 0.24242 0.24488 0.24923 0.25003 0.25176 Eigenvalues --- 0.25526 0.25967 0.26646 0.27036 0.27974 Eigenvalues --- 0.28454 0.29326 0.30257 0.31087 0.31657 Eigenvalues --- 0.32604 0.33712 0.34090 0.34203 0.34558 Eigenvalues --- 0.34575 0.34618 0.34998 0.35080 0.35228 Eigenvalues --- 0.35461 0.35482 0.35542 0.35628 0.35668 Eigenvalues --- 0.35703 0.35881 0.35930 0.36344 0.36694 Eigenvalues --- 0.37157 0.40146 0.41464 0.42180 0.42812 Eigenvalues --- 0.42892 0.43384 0.44423 0.46030 0.46149 Eigenvalues --- 0.46565 0.46816 0.47303 0.47551 0.47682 Eigenvalues --- 0.48156 0.49558 0.50300 0.51401 0.52209 Eigenvalues --- 0.52952 0.53361 0.55401 0.56508 0.60512 Eigenvalues --- 0.63590 0.66144 1.30517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.15028497D-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= 1.08406585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09235 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12466 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 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0.00001 -1.01989 D11 1.05743 0.00000 0.00000 0.00001 0.00001 1.05745 D12 3.12680 0.00000 0.00000 0.00001 0.00001 3.12681 D13 1.96643 0.00000 0.00000 0.00003 0.00003 1.96646 D14 -2.23942 0.00000 0.00000 0.00003 0.00003 -2.23939 D15 -0.17006 0.00000 0.00000 0.00003 0.00003 -0.17002 D16 -0.01984 -0.00000 0.00000 0.00000 0.00000 -0.01984 D17 3.12892 0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01905 -0.00000 0.00000 -0.00002 -0.00002 -3.01907 D19 0.12971 -0.00000 0.00000 -0.00002 -0.00002 0.12969 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 0.00000 0.00000 0.00001 0.00001 -0.92873 D31 1.22457 0.00000 0.00000 0.00001 0.00001 1.22458 D32 -3.00910 0.00000 0.00000 0.00001 0.00001 -3.00909 D33 -2.99482 0.00000 0.00000 0.00001 0.00001 -2.99481 D34 -0.84151 0.00000 0.00000 0.00001 0.00001 -0.84150 D35 1.20801 0.00000 0.00000 0.00001 0.00001 1.20802 D36 1.16520 0.00000 0.00000 0.00001 0.00001 1.16521 D37 -2.96467 0.00000 0.00000 0.00001 0.00001 -2.96466 D38 -0.91516 0.00000 0.00000 0.00001 0.00001 -0.91515 D39 1.29056 -0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 -0.00000 0.00000 0.00000 0.00000 -2.94488 D43 1.25788 -0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85338 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 -0.00000 -0.00000 -2.91251 D47 1.25940 0.00000 0.00000 0.00000 0.00000 1.25940 D48 -3.04263 0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00001 0.00001 0.10022 D50 1.18224 0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95810 0.00000 0.00000 0.00001 0.00001 -1.95809 D52 -0.93657 0.00000 0.00000 0.00000 0.00000 -0.93657 D53 2.20628 0.00000 0.00000 0.00001 0.00001 2.20628 D54 1.10613 -0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08735 -0.00000 0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 0.00000 0.00000 0.00000 3.11906 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D61 1.05321 0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03913 0.00000 0.00000 0.00000 0.00000 -1.03913 D63 1.86191 0.00000 0.00000 0.00001 0.00001 1.86192 D64 -1.28299 0.00000 0.00000 0.00001 0.00001 -1.28298 D65 -2.25667 0.00000 0.00000 0.00001 0.00001 -2.25666 D66 0.88162 0.00000 0.00000 0.00001 0.00001 0.88163 D67 -0.17298 0.00000 0.00000 0.00001 0.00001 -0.17297 D68 2.96531 0.00000 0.00000 0.00001 0.00001 2.96532 D69 0.00761 0.00000 0.00000 -0.00000 -0.00000 0.00761 D70 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13275 D77 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95711 -0.00000 0.00000 0.00003 0.00003 -2.95708 D90 0.18455 0.00000 0.00000 0.00003 0.00003 0.18459 D91 0.19264 0.00000 0.00000 0.00004 0.00004 0.19268 D92 -2.94888 0.00000 0.00000 0.00004 0.00004 -2.94884 D93 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 0.000029 0.000004 NO Predicted change in Energy=-1.733804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757808 -1.550703 2.613047 2 9 0 -3.555455 -0.924276 1.740457 3 9 0 -6.938806 -0.986716 -1.491120 4 8 0 -0.783509 0.306803 -1.221882 5 7 0 -2.203779 2.004649 0.784470 6 7 0 1.569204 -1.036961 0.238665 7 7 0 -1.994676 2.742593 -0.325332 8 7 0 -3.829705 3.466310 0.764813 9 7 0 8.696818 0.780418 -1.731131 10 6 0 -1.506665 -0.179503 -0.116723 11 6 0 -0.867568 -1.537873 0.290942 12 6 0 -1.387732 0.834061 1.046892 13 6 0 -2.976279 -0.397517 -0.489790 14 6 0 -0.783452 -2.491134 -0.903811 15 6 0 0.498718 -1.349546 0.899589 16 6 0 -3.934629 -0.764328 0.453202 17 6 0 -3.420334 -0.237602 -1.803043 18 6 0 2.669095 -0.932663 1.066650 19 6 0 -5.270065 -0.968424 0.152999 20 6 0 -4.752107 -0.433380 -2.158056 21 6 0 -3.306587 2.438599 1.412935 22 6 0 2.416186 -1.173739 2.389663 23 6 0 -5.651870 -0.795522 -1.168823 24 6 0 3.973881 -0.574163 0.479470 25 6 0 -2.993495 3.608022 -0.292598 26 6 0 5.158063 -0.666408 1.223128 27 6 0 4.034251 -0.131981 -0.848397 28 6 0 6.375317 -0.316871 0.660580 29 6 0 5.247061 0.218564 -1.422317 30 6 0 6.420956 0.127794 -0.666379 31 6 0 7.681616 0.489282 -1.256083 32 1 0 -1.519501 -1.969446 1.057599 33 1 0 -0.343399 1.144271 1.131716 34 1 0 -1.718777 0.407360 1.993556 35 1 0 -0.125087 -2.073245 -1.666101 36 1 0 -1.773496 -2.650976 -1.336810 37 1 0 -0.383534 -3.455388 -0.583218 38 1 0 -1.026496 1.241682 -1.341738 39 1 0 -2.695119 0.039242 -2.559147 40 1 0 -5.980299 -1.248884 0.920531 41 1 0 -5.093713 -0.310255 -3.178583 42 1 0 -3.674632 1.985550 2.323017 43 1 0 3.095477 -1.143389 3.228636 44 1 0 -3.115061 4.364798 -1.054176 45 1 0 5.135333 -1.024982 2.246387 46 1 0 3.117384 -0.064794 -1.421900 47 1 0 7.289530 -0.391452 1.238441 48 1 0 5.290726 0.562939 -2.449447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740717 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975462 3.364453 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682217 3.078012 4.876956 7 N 5.885799 4.488814 6.301684 2.864227 1.349055 8 N 7.044974 4.506033 5.880916 4.817546 2.186429 9 N 9.345261 12.848195 15.736998 9.505801 11.253889 10 C 3.802588 2.863800 5.661159 1.407417 2.463460 11 C 2.834463 3.114856 6.351334 2.387160 3.818179 12 C 3.569774 2.876075 6.369549 2.406329 1.450887 13 C 4.990074 2.363666 4.129338 2.416665 2.826817 14 C 3.953251 4.138985 6.363692 2.815958 5.007963 15 C 1.744572 4.162239 7.820735 2.981315 4.308987 16 C 5.225158 1.351436 3.585376 3.725961 3.282197 17 C 6.219563 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260919 9.942679 4.323671 5.696695 19 C 6.536523 2.337062 2.342682 4.862683 4.317410 20 C 7.373670 4.107476 2.352155 4.144160 4.593085 21 C 5.820147 3.387940 5.775754 4.225250 1.341441 22 C 1.715290 6.012005 10.129725 5.047110 5.832913 23 C 7.480428 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642223 11.096853 5.128690 6.701253 25 C 7.009100 4.999084 6.173617 4.079908 2.086751 26 C 4.698521 8.732670 12.401773 6.498268 7.843704 27 C 4.972871 8.058135 11.025046 4.852096 6.792972 28 C 6.073786 10.007763 13.503495 7.428420 8.888515 29 C 6.290300 9.423031 12.245521 6.034546 7.973396 30 C 6.755978 10.316418 13.431514 7.228066 8.945032 31 C 8.189679 11.715339 14.696617 8.467161 10.206921 32 H 2.789426 2.388260 6.068822 3.304396 4.041815 33 H 3.266479 3.868689 7.410786 2.536626 2.078904 34 H 3.217336 2.282696 6.429239 3.350205 2.061176 35 H 4.400417 4.969123 6.902023 2.509080 5.191867 36 H 4.818659 3.953029 5.428996 3.121176 5.134181 37 H 3.891863 4.676225 7.063301 3.836920 5.915731 38 H 5.159601 4.537283 6.320086 0.973348 2.547328 39 H 6.418896 4.489447 4.494680 2.348216 3.909477 40 H 6.953976 2.580216 2.608357 5.832385 4.986591 41 H 8.325983 5.190396 2.590270 4.773604 5.423678 42 H 5.677652 2.969961 5.834109 4.872688 2.128591 43 H 2.451438 6.818914 11.089971 6.079202 6.630702 44 H 7.964973 5.998185 6.591710 4.683117 3.127516 45 H 4.424201 8.706085 12.639433 6.988221 8.073317 46 H 4.904725 7.434110 10.098598 3.923654 6.120902 47 H 6.774718 10.869665 14.500013 8.468454 9.801546 48 H 7.116438 9.900608 12.364517 6.202327 8.288810 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960586 13.052108 0.000000 10 C 3.212865 2.969902 4.411980 10.374913 0.000000 11 C 2.488273 4.469067 5.834437 10.046927 1.555573 12 C 3.591298 2.427730 3.601601 10.460327 1.547726 13 C 4.647682 3.294068 4.151087 11.797867 1.531821 14 C 2.992467 5.403110 6.896020 10.062954 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082650 4.243396 12.911661 2.561610 17 C 5.450049 3.619073 4.525531 12.160054 2.551310 18 C 1.380651 6.098843 7.853437 6.862629 4.405064 19 C 6.840148 4.972788 4.702745 14.201486 3.854650 20 C 6.787308 4.587931 4.959997 13.510335 3.842446 21 C 6.101784 2.198885 1.322839 12.518644 3.526192 22 C 2.315790 6.493425 7.948669 7.761831 4.760172 23 C 7.360925 5.157984 5.022195 14.445920 4.320777 24 C 2.460619 6.875482 8.792201 5.387743 5.526987 25 C 6.532712 1.321998 1.355525 12.113139 4.072706 26 C 3.739838 8.073456 9.902999 4.831535 6.815488 27 C 2.842033 6.699607 8.797270 4.832310 5.589217 28 C 4.878039 8.965998 10.884199 3.509087 7.921408 29 C 4.226328 7.747054 9.885296 3.508827 6.890272 30 C 5.071022 8.819090 10.875203 2.595990 7.952592 31 C 6.474973 9.978694 12.060565 1.158044 9.282775 32 H 3.328705 4.933721 5.913561 10.941295 2.140817 33 H 3.035352 2.721091 4.204855 9.489669 2.159667 34 H 3.997064 3.302525 3.914460 11.067840 2.200608 35 H 2.751843 5.337164 7.093674 9.272197 2.809909 36 H 4.032468 5.492048 6.787194 11.025308 2.769114 37 H 3.215192 6.409154 7.848770 10.085264 3.494348 38 H 3.798361 2.055039 4.152651 9.742034 1.936747 39 H 5.212525 3.576122 4.907218 11.446012 2.725015 40 H 7.583194 5.776613 5.184820 15.052147 4.715175 41 H 7.523307 5.202398 5.604509 13.909113 4.717944 42 H 6.401399 3.226317 2.155155 13.074450 3.916614 43 H 3.358685 7.324015 8.676283 7.724982 5.770633 44 H 7.265864 2.101910 2.150981 12.362303 4.910848 45 H 4.092478 8.464360 10.136009 5.635982 7.100371 46 H 2.469706 5.934394 8.093976 5.651556 4.806087 47 H 5.842805 9.922908 11.778966 3.488853 8.902496 48 H 4.861621 7.895558 10.096697 3.487798 7.224773 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059924 0.000000 15 C 1.507533 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840997 4.494030 17 C 3.548534 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424879 5.880403 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854399 5.829366 20 C 4.723044 4.816339 2.436794 4.643027 6.144893 21 C 4.797917 2.527951 3.431183 6.002982 5.393877 22 C 3.914111 4.506006 6.162179 4.777049 2.434731 23 C 5.056831 5.074229 2.788956 5.162056 6.512680 24 C 4.940031 5.572429 7.019644 5.312294 3.585314 25 C 5.598242 3.473840 4.010427 6.515947 6.180156 26 C 6.159273 6.717879 8.317086 6.569254 4.720260 27 C 5.225175 5.824368 7.024717 5.364601 4.127701 28 C 7.354377 7.857405 9.422431 7.643476 5.971429 29 C 6.588552 7.106076 8.298945 6.631622 5.513346 30 C 7.537472 8.025566 9.413563 7.669332 6.301404 31 C 8.921390 9.363527 10.722143 8.981334 7.721544 32 H 1.095004 2.806623 2.643403 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189652 2.642379 34 H 2.721650 1.089879 2.897610 4.203669 3.033276 35 H 2.160537 4.172174 3.510138 1.090486 2.737816 36 H 2.170088 4.239850 2.691135 1.092347 3.443567 37 H 2.162246 4.697345 4.010191 1.092017 2.722436 38 H 3.227512 2.449939 2.685972 3.766267 3.750238 39 H 3.735003 3.917207 2.133553 3.577347 4.908378 40 H 5.159449 5.044432 3.426071 5.646115 6.479832 41 H 5.604012 5.735712 3.423558 5.339398 6.999064 42 H 4.942008 2.860827 3.752144 6.229931 5.528640 43 H 4.948877 5.363719 7.158857 5.825773 3.494298 44 H 6.457716 4.456933 4.797649 7.243122 7.037778 45 H 6.334165 6.888049 8.583626 6.863336 4.839154 46 H 4.580790 5.215261 6.173513 4.622994 3.727910 47 H 8.291579 8.765469 10.410267 8.612256 6.866432 48 H 7.060293 7.543189 8.550211 6.972230 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767525 0.000000 19 C 1.383896 2.789571 7.991639 0.000000 20 C 2.756169 1.392114 8.106926 2.428071 0.000000 21 C 3.402098 4.185391 6.869796 4.129224 4.805182 22 C 6.652094 7.247076 1.368373 8.007701 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745809 1.475049 9.258108 9.116975 25 C 4.534247 4.153608 7.384463 5.130807 4.785978 26 C 9.125756 9.106617 2.508055 10.487242 10.473690 27 C 8.099202 7.516206 2.484381 9.395357 8.888540 28 C 10.321735 10.101015 3.778912 11.674634 11.479453 29 C 9.422690 8.687738 3.763800 10.700491 10.047374 30 C 10.454065 9.913451 4.266664 11.770856 11.286158 31 C 11.808063 11.139157 5.704594 13.109404 12.500493 32 H 2.765944 3.846521 4.315013 3.985860 4.811412 33 H 4.123113 4.471008 3.659646 5.449165 5.722612 34 H 2.942031 4.210158 4.680623 4.229903 5.209973 35 H 4.551628 3.774519 4.071402 5.567814 4.933608 36 H 3.381431 2.958686 5.335338 4.156502 3.803196 37 H 4.574521 4.589584 4.290075 5.532196 5.540495 38 H 3.962717 2.851586 4.917876 5.012653 4.165620 39 H 3.355049 1.083638 6.547198 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400547 1.083203 42 H 3.335511 4.693766 7.094878 3.997542 5.205016 43 H 7.567635 8.282151 2.213682 8.914732 9.544901 44 H 5.408495 4.672909 8.125113 5.877463 5.188544 45 H 9.249198 9.498279 2.735440 10.614037 10.840230 46 H 7.330501 6.551099 2.673395 8.581734 7.912438 47 H 11.257770 11.134428 4.655195 12.619608 12.511554 48 H 9.761874 8.771618 4.633866 10.983993 10.096339 21 22 23 24 25 21 C 0.000000 22 C 6.837625 0.000000 23 C 4.756612 8.826063 0.000000 24 C 7.934312 2.536680 9.768365 0.000000 25 C 2.091511 7.702234 5.217846 8.162787 0.000000 26 C 9.018170 3.022595 11.072161 1.401365 9.328240 27 C 8.099963 3.766753 9.714108 1.400856 7.980335 28 C 10.094450 4.404392 12.174935 2.421961 10.202351 29 C 9.280738 4.948086 10.948942 2.422024 8.981729 30 C 10.212172 5.203034 12.118501 2.791753 10.044082 31 C 11.474498 6.616786 13.395528 4.229700 11.163012 32 H 4.769780 4.230505 4.838546 5.697218 5.924849 33 H 3.245743 3.817187 6.102059 4.692265 3.888669 34 H 2.642763 4.444625 5.188139 5.971784 4.134687 35 H 6.321324 4.869949 5.694312 4.863359 6.510842 36 H 5.984583 5.798471 4.302640 6.375293 6.461720 37 H 6.875169 4.677860 5.930699 5.330837 7.535789 38 H 3.770895 5.622248 5.057092 5.622976 3.251053 39 H 4.680623 7.217166 3.372270 7.354252 4.238214 40 H 4.581346 8.524374 2.163054 9.986765 5.829427 41 H 5.641990 9.388800 2.141532 9.781220 5.300256 42 H 1.081185 6.861750 4.882292 8.273485 3.152428 43 H 7.557369 1.079922 9.796669 2.941688 8.488261 44 H 3.135850 8.551615 5.751299 8.774880 1.080504 45 H 9.162808 2.726980 11.317246 2.161991 9.694793 46 H 7.454574 4.031061 8.803285 2.146684 7.218569 47 H 10.968926 5.068211 13.169587 3.406310 11.139141 48 H 9.609885 5.890333 11.100713 3.406705 9.085860 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152500 8.075690 7.531516 8.391744 33 H 5.792495 4.971267 6.891883 6.215567 7.072685 34 H 7.002675 6.439325 8.235028 7.760588 8.567885 35 H 6.183730 4.662322 7.124153 5.845666 6.978159 36 H 7.651032 6.349315 8.708660 7.584840 8.678714 37 H 6.461470 5.534634 7.555090 6.775368 7.690721 38 H 6.961904 5.267020 7.824653 6.356948 7.560515 39 H 8.745057 6.945532 9.631525 8.025134 9.310920 40 H 11.157685 10.230727 12.393444 11.562697 12.577942 41 H 11.162473 9.422382 12.094539 10.502178 11.793670 42 H 9.287580 8.600505 10.443482 9.835974 10.691522 43 H 2.916134 4.304235 4.246810 5.302414 5.276918 44 H 9.947046 8.448434 10.720340 9.340871 10.442136 45 H 1.084505 3.404044 2.133955 3.875342 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398302 3.329255 0.000000 34 H 9.946570 2.562213 1.782545 0.000000 35 H 8.226742 3.061651 4.269409 4.699610 0.000000 36 H 9.963276 2.502437 4.747914 4.521918 1.777485 37 H 9.003322 2.488117 4.909121 4.831507 1.774753 38 H 8.740976 4.038715 2.567895 3.507069 3.450579 39 H 10.467910 4.300902 4.513772 4.670744 3.444590 40 H 13.942983 4.520699 6.127514 4.696286 6.453970 41 H 12.943890 5.785598 6.577218 6.217410 5.484795 42 H 12.000548 4.678447 3.636490 2.534679 6.707171 43 H 6.618988 5.166603 4.632098 5.206465 5.932547 44 H 11.472952 6.864988 4.778287 5.186482 7.124802 45 H 4.587357 6.825837 5.997055 7.006736 6.639160 46 H 4.600729 5.592523 4.467641 5.939421 3.821928 47 H 2.674336 8.951078 7.786620 9.075125 8.138879 48 H 2.673181 8.067933 6.701197 8.300458 6.074054 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801169 0.000000 39 H 3.095282 4.632512 2.390031 0.000000 40 H 4.975805 6.201104 5.988401 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501820 4.297649 42 H 6.205322 6.991519 4.582182 5.346314 4.212438 43 H 6.842733 5.655005 6.600571 8.272125 9.365264 44 H 7.148480 8.296888 3.768110 4.599100 6.604732 45 H 7.950791 6.661188 7.482015 9.248876 11.196665 46 H 5.533198 4.945295 4.345693 5.923626 9.468732 47 H 9.688952 8.460618 8.858935 10.691136 13.301301 48 H 7.840309 7.199097 6.449419 8.003750 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127977 0.000000 43 H 10.431174 7.512974 0.000000 44 H 5.503116 4.168857 9.340952 0.000000 45 H 11.600626 9.310460 2.267124 10.392904 0.000000 46 H 8.400494 8.022456 4.774027 7.655056 4.295394 47 H 13.147677 11.271171 4.702805 11.667627 2.461276 48 H 10.446563 10.255627 6.322286 9.330497 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6727537627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000868 -0.000003106 -0.000002115 2 9 0.000000537 -0.000002418 -0.000000174 3 9 -0.000000393 0.000001258 0.000000574 4 8 -0.000000257 0.000001432 0.000000668 5 7 0.000000093 -0.000001001 0.000003336 6 7 -0.000000090 -0.000000141 -0.000001614 7 7 -0.000000257 0.000000338 0.000004319 8 7 -0.000000263 -0.000001343 0.000005276 9 7 -0.000000584 0.000002697 -0.000001057 10 6 -0.000000289 -0.000000024 0.000000233 11 6 0.000000275 -0.000000327 -0.000001571 12 6 0.000000153 -0.000001447 0.000001465 13 6 -0.000000116 0.000000265 0.000000290 14 6 -0.000000019 0.000001085 -0.000002687 15 6 0.000000354 -0.000001202 -0.000001608 16 6 0.000000264 -0.000000829 -0.000000036 17 6 -0.000000215 0.000001903 0.000000931 18 6 0.000000373 -0.000001170 -0.000001589 19 6 0.000000165 -0.000000631 0.000000315 20 6 -0.000000545 0.000002260 0.000000643 21 6 0.000000272 -0.000002160 0.000003652 22 6 0.000000550 -0.000002788 -0.000001843 23 6 -0.000000213 0.000000989 0.000000614 24 6 0.000000178 -0.000000295 -0.000001578 25 6 -0.000000284 0.000000141 0.000005048 26 6 0.000000539 -0.000001062 -0.000001960 27 6 -0.000000095 0.000001368 -0.000001207 28 6 0.000000151 -0.000000216 -0.000002173 29 6 -0.000000092 0.000002054 -0.000000849 30 6 -0.000000170 0.000001264 -0.000001318 31 6 -0.000000541 0.000002063 -0.000001081 32 1 0.000000412 -0.000001438 -0.000001882 33 1 0.000000194 -0.000001470 0.000001572 34 1 0.000000493 -0.000002538 0.000001026 35 1 -0.000000281 0.000001970 -0.000002398 36 1 -0.000000154 0.000001480 -0.000002716 37 1 0.000000107 0.000000628 -0.000004037 38 1 -0.000000431 0.000001498 0.000001864 39 1 -0.000000698 0.000002941 0.000000786 40 1 0.000000295 -0.000001612 0.000000034 41 1 -0.000000770 0.000003498 0.000000952 42 1 0.000000423 -0.000003138 0.000003406 43 1 0.000000880 -0.000003749 -0.000002025 44 1 -0.000000617 0.000001085 0.000006223 45 1 0.000000609 -0.000002363 -0.000002312 46 1 -0.000000394 0.000001910 -0.000000783 47 1 0.000000265 -0.000000963 -0.000002127 48 1 -0.000000684 0.000003306 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001707 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 0.000000098 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 16 17 18 103 DE= -5.46D-12 DEPred=-1.73D-11 R= 3.15D-01 Trust test= 3.15D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00043 0.00277 0.00326 0.00448 0.00648 Eigenvalues --- 0.00907 0.00961 0.01363 0.01498 0.01572 Eigenvalues --- 0.01608 0.01853 0.01980 0.02090 0.02115 Eigenvalues --- 0.02149 0.02154 0.02187 0.02192 0.02200 Eigenvalues --- 0.02202 0.02214 0.02220 0.02239 0.02261 Eigenvalues --- 0.02274 0.02282 0.02309 0.02311 0.02495 Eigenvalues --- 0.02511 0.02771 0.02799 0.03066 0.04097 Eigenvalues --- 0.04892 0.05213 0.05315 0.05636 0.05712 Eigenvalues --- 0.05765 0.05825 0.06754 0.07262 0.07598 Eigenvalues --- 0.07865 0.08460 0.08909 0.09295 0.12446 Eigenvalues --- 0.14433 0.15154 0.15441 0.15956 0.15994 Eigenvalues --- 0.16000 0.16000 0.16007 0.16008 0.16016 Eigenvalues --- 0.16035 0.16053 0.16108 0.16299 0.17273 Eigenvalues --- 0.17743 0.20256 0.20461 0.21628 0.22083 Eigenvalues --- 0.22617 0.22775 0.23017 0.23677 0.24118 Eigenvalues --- 0.24247 0.24504 0.24929 0.25007 0.25227 Eigenvalues --- 0.25447 0.25975 0.26704 0.26950 0.28055 Eigenvalues --- 0.28705 0.29337 0.30359 0.31027 0.31813 Eigenvalues --- 0.32657 0.33819 0.34079 0.34294 0.34565 Eigenvalues --- 0.34577 0.34672 0.34998 0.35097 0.35248 Eigenvalues --- 0.35461 0.35483 0.35542 0.35625 0.35696 Eigenvalues --- 0.35722 0.35886 0.35926 0.36411 0.36671 Eigenvalues --- 0.37116 0.40134 0.41352 0.42219 0.42848 Eigenvalues --- 0.43260 0.43619 0.44516 0.46021 0.46374 Eigenvalues --- 0.46602 0.47090 0.47287 0.47556 0.47754 Eigenvalues --- 0.48198 0.49636 0.50372 0.51683 0.52229 Eigenvalues --- 0.52957 0.53430 0.55505 0.56537 0.60868 Eigenvalues --- 0.63815 0.66356 1.30612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.25331857D-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: 0.24130 0.75870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 0.00000 -0.00000 2.18058 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 A44 2.09235 -0.00000 -0.00000 0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 0.00000 2.11466 A50 2.12638 -0.00000 -0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12466 0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09165 A54 1.92505 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-3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.767732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757808 -1.550703 2.613045 2 9 0 -3.555458 -0.924286 1.740451 3 9 0 -6.938802 -0.986708 -1.491133 4 8 0 -0.783507 0.306814 -1.221874 5 7 0 -2.203783 2.004646 0.784486 6 7 0 1.569205 -1.036962 0.238663 7 7 0 -1.994676 2.742599 -0.325310 8 7 0 -3.829718 3.466297 0.764828 9 7 0 8.696820 0.780403 -1.731140 10 6 0 -1.506664 -0.179499 -0.116719 11 6 0 -0.867567 -1.537871 0.290939 12 6 0 -1.387735 0.834058 1.046902 13 6 0 -2.976278 -0.397513 -0.489791 14 6 0 -0.783451 -2.491126 -0.903819 15 6 0 0.498719 -1.349546 0.899586 16 6 0 -3.934629 -0.764331 0.453197 17 6 0 -3.420330 -0.237589 -1.803043 18 6 0 2.669096 -0.932663 1.066648 19 6 0 -5.270064 -0.968426 0.152990 20 6 0 -4.752102 -0.433366 -2.158061 21 6 0 -3.306598 2.438585 1.412945 22 6 0 2.416186 -1.173738 2.389662 23 6 0 -5.651866 -0.795515 -1.168832 24 6 0 3.973883 -0.574164 0.479467 25 6 0 -2.993501 3.608022 -0.292577 26 6 0 5.158059 -0.666361 1.223140 27 6 0 4.034259 -0.132033 -0.848416 28 6 0 6.375313 -0.316828 0.660591 29 6 0 5.247069 0.218508 -1.422339 30 6 0 6.420958 0.127785 -0.666385 31 6 0 7.681618 0.489270 -1.256091 32 1 0 -1.519499 -1.969448 1.057594 33 1 0 -0.343403 1.144269 1.131729 34 1 0 -1.718779 0.407351 1.993563 35 1 0 -0.125088 -2.073234 -1.666107 36 1 0 -1.773495 -2.650967 -1.336817 37 1 0 -0.383531 -3.455382 -0.583230 38 1 0 -1.026494 1.241693 -1.341725 39 1 0 -2.695114 0.039261 -2.559144 40 1 0 -5.980299 -1.248892 0.920518 41 1 0 -5.093706 -0.310234 -3.178587 42 1 0 -3.674647 1.985528 2.323022 43 1 0 3.095476 -1.143391 3.228635 44 1 0 -3.115066 4.364803 -1.054150 45 1 0 5.135325 -1.024892 2.246414 46 1 0 3.117397 -0.064882 -1.421931 47 1 0 7.289521 -0.391371 1.238464 48 1 0 5.290739 0.562843 -2.449482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740719 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975455 3.364452 6.045415 2.987524 0.000000 6 N 2.561247 5.341370 8.682217 3.078011 4.876960 7 N 5.885792 4.488815 6.301686 2.864229 1.349055 8 N 7.044969 4.506027 5.880903 4.817543 2.186429 9 N 9.345262 12.848200 15.736993 9.505800 11.253902 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114856 6.351335 2.387160 3.818179 12 C 3.569768 2.876075 6.369549 2.406329 1.450887 13 C 4.990074 2.363666 4.129338 2.416664 2.826817 14 C 3.953253 4.138982 6.363690 2.815960 5.007963 15 C 1.744572 4.162241 7.820735 2.981312 4.308987 16 C 5.225159 1.351436 3.585376 3.725961 3.282197 17 C 6.219562 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260922 9.942679 4.323667 5.696696 19 C 6.536525 2.337062 2.342682 4.862683 4.317409 20 C 7.373670 4.107476 2.352155 4.144160 4.593084 21 C 5.820142 3.387934 5.775743 4.225247 1.341441 22 C 1.715290 6.012007 10.129726 5.047104 5.832909 23 C 7.480430 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642227 11.096852 5.128687 6.701258 25 C 7.009094 4.999081 6.173611 4.079907 2.086751 26 C 4.698521 8.732669 12.401771 6.498258 7.843686 27 C 4.972873 8.058145 11.025045 4.852105 6.793007 28 C 6.073787 10.007762 13.503492 7.428411 8.888502 29 C 6.290302 9.423041 12.245519 6.034553 7.973429 30 C 6.755979 10.316423 13.431511 7.228065 8.945043 31 C 8.189680 11.715344 14.696613 8.467160 10.206933 32 H 2.789427 2.388259 6.068824 3.304395 4.041814 33 H 3.266471 3.868690 7.410786 2.536625 2.078904 34 H 3.217331 2.282698 6.429241 3.350205 2.061176 35 H 4.400419 4.969120 6.902018 2.509081 5.191868 36 H 4.818660 3.953024 5.428993 3.121179 5.134181 37 H 3.891867 4.676222 7.063300 3.836921 5.915731 38 H 5.159595 4.537283 6.320085 0.973348 2.547329 39 H 6.418894 4.489447 4.494680 2.348217 3.909477 40 H 6.953980 2.580216 2.608357 5.832385 4.986591 41 H 8.325983 5.190396 2.590270 4.773604 5.423677 42 H 5.677649 2.969952 5.834095 4.872685 2.128590 43 H 2.451437 6.818916 11.089972 6.079196 6.630697 44 H 7.964966 5.998183 6.591705 4.683116 3.127516 45 H 4.424200 8.706080 12.639432 6.988207 8.073280 46 H 4.904727 7.434125 10.098598 3.923675 6.120962 47 H 6.774717 10.869662 14.500010 8.468441 9.801521 48 H 7.116440 9.900620 12.364514 6.202341 8.288861 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960596 13.052128 0.000000 10 C 3.212866 2.969903 4.411976 10.374915 0.000000 11 C 2.488272 4.469068 5.834433 10.046925 1.555573 12 C 3.591303 2.427730 3.601601 10.460337 1.547726 13 C 4.647682 3.294070 4.151079 11.797867 1.531821 14 C 2.992466 5.403112 6.896015 10.062948 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534452 16 C 5.514756 4.082652 4.243387 12.911663 2.561610 17 C 5.450048 3.619075 4.525520 12.160050 2.551309 18 C 1.380652 6.098842 7.853440 6.862629 4.405064 19 C 6.840149 4.972790 4.702734 14.201486 3.854650 20 C 6.787307 4.587933 4.959985 13.510330 3.842446 21 C 6.101788 2.198885 1.322839 12.518662 3.526188 22 C 2.315789 6.493418 7.948668 7.761832 4.760170 23 C 7.360924 5.157986 5.022182 14.445917 4.320777 24 C 2.460618 6.875484 8.792209 5.387744 5.526988 25 C 6.532715 1.321998 1.355525 12.113154 4.072704 26 C 3.739841 8.073433 9.902981 4.831535 6.815482 27 C 2.842029 6.699643 8.797310 4.832310 5.589227 28 C 4.878042 8.965981 10.884188 3.509087 7.921403 29 C 4.226325 7.747089 9.885337 3.508827 6.890281 30 C 5.071021 8.819098 10.875219 2.595990 7.952594 31 C 6.474973 9.978703 12.060583 1.158044 9.282777 32 H 3.328704 4.933721 5.913556 10.941294 2.140817 33 H 3.035358 2.721089 4.204857 9.489681 2.159667 34 H 3.997068 3.302526 3.914461 11.067850 2.200609 35 H 2.751842 5.337166 7.093668 9.272192 2.809909 36 H 4.032467 5.492051 6.787186 11.025303 2.769114 37 H 3.215189 6.409156 7.848764 10.085255 3.494348 38 H 3.798361 2.055041 4.152649 9.742037 1.936747 39 H 5.212523 3.576124 4.907208 11.446006 2.725015 40 H 7.583195 5.776615 5.184809 15.052149 4.715175 41 H 7.523305 5.202400 5.604496 13.909106 4.717944 42 H 6.401404 3.226317 2.155155 13.074470 3.916609 43 H 3.358685 7.324008 8.676282 7.724986 5.770631 44 H 7.265867 2.101910 2.150981 12.362318 4.910846 45 H 4.092484 8.464318 10.135969 5.635981 7.100360 46 H 2.469698 5.934460 8.094043 5.651556 4.806106 47 H 5.842808 9.922876 11.778939 3.488853 8.902488 48 H 4.861616 7.895614 10.096760 3.487798 7.224787 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507533 2.889383 3.861649 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840994 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424880 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854396 5.829367 20 C 4.723044 4.816339 2.436794 4.643026 6.144893 21 C 4.797914 2.527950 3.431176 6.002976 5.393877 22 C 3.914111 4.506003 6.162178 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572433 7.019643 5.312292 3.585314 25 C 5.598241 3.473840 4.010423 6.515945 6.180156 26 C 6.159277 6.717866 8.317081 6.569267 4.720262 27 C 5.225171 5.824395 7.024722 5.364580 4.127698 28 C 7.354379 7.857396 9.422427 7.643485 5.971430 29 C 6.588548 7.106101 8.298950 6.631603 5.513344 30 C 7.537472 8.025575 9.413563 7.669328 6.301404 31 C 8.921389 9.363537 10.722143 8.981329 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189653 2.642380 34 H 2.721650 1.089879 2.897612 4.203669 3.033277 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162246 4.697345 4.010191 1.092017 2.722435 38 H 3.227511 2.449939 2.685972 3.766268 3.750236 39 H 3.735004 3.917207 2.133553 3.577348 4.908378 40 H 5.159449 5.044433 3.426071 5.646112 6.479834 41 H 5.604013 5.735712 3.423558 5.339397 6.999063 42 H 4.942003 2.860827 3.752135 6.229923 5.528641 43 H 4.948876 5.363715 7.158856 5.825774 3.494297 44 H 6.457715 4.456933 4.797646 7.243120 7.037777 45 H 6.334173 6.888021 8.583619 6.863361 4.839159 46 H 4.580781 5.215308 6.173524 4.622955 3.727905 47 H 8.291583 8.765451 10.410260 8.612272 6.866435 48 H 7.060286 7.543227 8.550219 6.972201 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402089 4.185383 6.869800 4.129214 4.805172 22 C 6.652095 7.247074 1.368373 8.007703 8.521402 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745807 1.475049 9.258109 9.116973 25 C 4.534244 4.153602 7.384464 5.130803 4.785972 26 C 9.125753 9.106612 2.508055 10.487240 10.473686 27 C 8.099208 7.516206 2.484381 9.395360 8.888538 28 C 10.321733 10.101009 3.778912 11.674632 11.479449 29 C 9.422695 8.687737 3.763801 10.700494 10.047371 30 C 10.454067 9.913447 4.266664 11.770856 11.286153 31 C 11.808064 11.139153 5.704594 13.109404 12.500488 32 H 2.765946 3.846524 4.315013 3.985862 4.811415 33 H 4.123113 4.471007 3.659648 5.449165 5.722611 34 H 2.942033 4.210160 4.680626 4.229905 5.209975 35 H 4.551624 3.774515 4.071402 5.567809 4.933604 36 H 3.381427 2.958687 5.335338 4.156497 3.803196 37 H 4.574520 4.589584 4.290075 5.532195 5.540495 38 H 3.962717 2.851586 4.917873 5.012653 4.165619 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335500 4.693756 7.094884 3.997529 5.205004 43 H 7.567636 8.282149 2.213683 8.914733 9.544900 44 H 5.408492 4.672904 8.125113 5.877459 5.188538 45 H 9.249194 9.498273 2.735442 10.614035 10.840227 46 H 7.330511 6.551103 2.673395 8.581740 7.912438 47 H 11.257765 11.134421 4.655195 12.619605 12.511548 48 H 9.761882 8.771619 4.633866 10.983998 10.096337 21 22 23 24 25 21 C 0.000000 22 C 6.837625 0.000000 23 C 4.756602 8.826064 0.000000 24 C 7.934320 2.536681 9.768364 0.000000 25 C 2.091511 7.702230 5.217841 8.162791 0.000000 26 C 9.018156 3.022593 11.072158 1.401365 9.328219 27 C 8.100001 3.766757 9.714108 1.400856 7.980374 28 C 10.094441 4.404392 12.174932 2.421961 10.202335 29 C 9.280776 4.948090 10.948941 2.422024 8.981768 30 C 10.212187 5.203036 12.118499 2.791754 10.044093 31 C 11.474515 6.616788 13.395525 4.229700 11.163026 32 H 4.769775 4.230506 4.838548 5.697218 5.924847 33 H 3.245746 3.817182 6.102059 4.692271 3.888669 34 H 2.642763 4.444623 5.188140 5.971789 4.134688 35 H 6.321320 4.869951 5.694307 4.863358 6.510840 36 H 5.984576 5.798472 4.302637 6.375292 6.461718 37 H 6.875164 4.677863 5.930698 5.330834 7.535787 38 H 3.770893 5.622242 5.057092 5.622975 3.251052 39 H 4.680616 7.217163 3.372270 7.354248 4.238209 40 H 4.581337 8.524377 2.163054 9.986767 5.829423 41 H 5.641980 9.388797 2.141532 9.781216 5.300249 42 H 1.081185 6.861753 4.882278 8.273495 3.152428 43 H 7.557369 1.079922 9.796669 2.941690 8.488256 44 H 3.135850 8.551610 5.751294 8.774883 1.080504 45 H 9.162773 2.726975 11.317244 2.161991 9.694750 46 H 7.454635 4.031066 8.803287 2.146684 7.218638 47 H 10.968903 5.068209 13.169583 3.406310 11.139109 48 H 9.609941 5.890337 11.100712 3.406705 9.085922 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152495 8.075693 7.531512 8.391743 33 H 5.792479 4.971302 6.891873 6.215599 7.072696 34 H 7.002665 6.439350 8.235021 7.760612 8.567894 35 H 6.183743 4.662300 7.124162 5.845646 6.978155 36 H 7.651044 6.349297 8.708669 7.584822 8.678710 37 H 6.461488 5.534604 7.555103 6.775340 7.690713 38 H 6.961889 5.267039 7.824640 6.356965 7.560517 39 H 8.745050 6.945531 9.631518 8.025132 9.310915 40 H 11.157685 10.230732 12.393444 11.562701 12.577944 41 H 11.162469 9.422378 12.094533 10.502172 11.793664 42 H 9.287569 8.600541 10.443477 9.836011 10.691539 43 H 2.916130 4.304242 4.246809 5.302422 5.276922 44 H 9.947022 8.448474 10.720321 9.340912 10.442147 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398313 3.329254 0.000000 34 H 9.946579 2.562211 1.782545 0.000000 35 H 8.226737 3.061651 4.269411 4.699611 0.000000 36 H 9.963271 2.502437 4.747915 4.521918 1.777485 37 H 9.003314 2.488117 4.909122 4.831507 1.774753 38 H 8.740978 4.038715 2.567894 3.507069 3.450579 39 H 10.467905 4.300905 4.513771 4.670745 3.444588 40 H 13.942985 4.520700 6.127514 4.696288 6.453966 41 H 12.943883 5.785601 6.577217 6.217411 5.484791 42 H 12.000567 4.678440 3.636494 2.534680 6.707165 43 H 6.618992 5.166603 4.632093 5.206463 5.932549 44 H 11.472965 6.864986 4.778287 5.186482 7.124800 45 H 4.587357 6.825846 5.997019 7.006711 6.639186 46 H 4.600729 5.592515 4.467701 5.939461 3.821885 47 H 2.674336 8.951083 7.786598 9.075109 8.138895 48 H 2.673181 8.067926 6.701244 8.300492 6.074023 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095286 4.632513 2.390030 0.000000 40 H 4.975800 6.201102 5.988401 4.955787 0.000000 41 H 4.460376 6.230055 4.724908 2.501819 4.297649 42 H 6.205311 6.991512 4.582180 5.346306 4.212425 43 H 6.842734 5.655007 6.600565 8.272121 9.365267 44 H 7.148478 8.296887 3.768109 4.599095 6.604729 45 H 7.950815 6.661227 7.481989 9.248870 11.196664 46 H 5.533164 4.945240 4.345734 5.923629 9.468739 47 H 9.688968 8.460642 8.858915 10.691128 13.301299 48 H 7.840280 7.199053 6.449449 8.003750 11.902755 41 42 43 44 45 41 H 0.000000 42 H 6.127965 0.000000 43 H 10.431172 7.512977 0.000000 44 H 5.503110 4.168857 9.340946 0.000000 45 H 11.600623 9.310430 2.267109 10.392858 0.000000 46 H 8.400491 8.022512 4.774036 7.655127 4.295394 47 H 13.147670 11.271153 4.702800 11.667592 2.461275 48 H 10.446557 10.255680 6.322295 9.330563 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729396342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3345. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2655 202. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3513. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000722 -0.000003140 -0.000002024 2 9 0.000000549 -0.000002417 -0.000000126 3 9 -0.000000280 0.000001275 0.000000620 4 8 -0.000000286 0.000001387 0.000000616 5 7 0.000000119 -0.000001112 0.000003144 6 7 0.000000180 -0.000000174 -0.000001481 7 7 -0.000000346 0.000000368 0.000003895 8 7 -0.000000068 -0.000001301 0.000005263 9 7 -0.000000534 0.000002729 -0.000001069 10 6 0.000000021 0.000000052 0.000000220 11 6 0.000000289 -0.000000446 -0.000001555 12 6 0.000000212 -0.000001480 0.000001451 13 6 0.000000030 0.000000341 0.000000365 14 6 -0.000000029 0.000001050 -0.000002708 15 6 0.000000274 -0.000001119 -0.000001623 16 6 0.000000079 -0.000000911 0.000000265 17 6 -0.000000500 0.000001922 0.000000525 18 6 0.000000418 -0.000001091 -0.000001704 19 6 0.000000030 -0.000000602 0.000000145 20 6 -0.000000565 0.000002225 0.000000766 21 6 0.000000002 -0.000001915 0.000003882 22 6 0.000000662 -0.000002749 -0.000002026 23 6 -0.000000164 0.000001011 0.000000530 24 6 0.000000149 -0.000000334 -0.000001546 25 6 -0.000000240 0.000000022 0.000005272 26 6 0.000000289 -0.000001115 -0.000002060 27 6 -0.000000153 0.000001337 -0.000000994 28 6 0.000000143 -0.000000379 -0.000001873 29 6 -0.000000410 0.000002122 -0.000000941 30 6 -0.000000215 0.000001259 -0.000001308 31 6 -0.000000279 0.000002131 -0.000001218 32 1 0.000000375 -0.000001454 -0.000001873 33 1 0.000000213 -0.000001443 0.000001590 34 1 0.000000429 -0.000002592 0.000001080 35 1 -0.000000266 0.000001997 -0.000002400 36 1 -0.000000174 0.000001480 -0.000002720 37 1 0.000000100 0.000000654 -0.000004028 38 1 -0.000000456 0.000001538 0.000001906 39 1 -0.000000630 0.000002924 0.000000817 40 1 0.000000334 -0.000001597 0.000000061 41 1 -0.000000736 0.000003481 0.000001007 42 1 0.000000424 -0.000003159 0.000003466 43 1 0.000000894 -0.000003748 -0.000002030 44 1 -0.000000607 0.000001029 0.000006234 45 1 0.000000645 -0.000002418 -0.000002379 46 1 -0.000000333 0.000001978 -0.000000761 47 1 0.000000341 -0.000001011 -0.000002155 48 1 -0.000000651 0.000003394 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001708 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 0.000000040 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 16 17 18 104 DE= -5.96D-11 DEPred=-5.77D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00089 0.00262 0.00367 0.00444 0.00608 Eigenvalues --- 0.00912 0.00942 0.01260 0.01489 0.01500 Eigenvalues --- 0.01609 0.01849 0.01974 0.02091 0.02113 Eigenvalues --- 0.02148 0.02155 0.02187 0.02190 0.02198 Eigenvalues --- 0.02203 0.02214 0.02218 0.02239 0.02254 Eigenvalues --- 0.02272 0.02282 0.02306 0.02310 0.02479 Eigenvalues --- 0.02504 0.02723 0.02798 0.03045 0.04099 Eigenvalues --- 0.04870 0.05149 0.05306 0.05637 0.05707 Eigenvalues --- 0.05751 0.05832 0.06705 0.07020 0.07082 Eigenvalues --- 0.07823 0.08395 0.08871 0.09247 0.12125 Eigenvalues --- 0.13783 0.14798 0.15347 0.15968 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16014 Eigenvalues --- 0.16032 0.16053 0.16108 0.16288 0.17270 Eigenvalues --- 0.17631 0.19809 0.20430 0.20771 0.22064 Eigenvalues --- 0.22440 0.22777 0.23068 0.23732 0.24025 Eigenvalues --- 0.24240 0.24494 0.24923 0.25002 0.25172 Eigenvalues --- 0.25394 0.25969 0.26692 0.26943 0.28000 Eigenvalues --- 0.28315 0.29317 0.30193 0.31096 0.31499 Eigenvalues --- 0.32608 0.33750 0.34077 0.34283 0.34540 Eigenvalues --- 0.34577 0.34669 0.35008 0.35044 0.35143 Eigenvalues --- 0.35441 0.35483 0.35512 0.35619 0.35670 Eigenvalues --- 0.35697 0.35888 0.35931 0.36387 0.36721 Eigenvalues --- 0.37064 0.40118 0.40661 0.42189 0.42536 Eigenvalues --- 0.42897 0.43399 0.44475 0.45903 0.46107 Eigenvalues --- 0.46595 0.46810 0.47276 0.47570 0.47686 Eigenvalues --- 0.48101 0.49477 0.49791 0.51643 0.52281 Eigenvalues --- 0.52956 0.53331 0.55456 0.56527 0.60605 Eigenvalues --- 0.63641 0.66258 1.30692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.90642181D-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: 0.74158 0.25842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.905959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550697 2.613051 2 9 0 -3.555460 -0.924289 1.740451 3 9 0 -6.938796 -0.986710 -1.491140 4 8 0 -0.783503 0.306816 -1.221866 5 7 0 -2.203787 2.004649 0.784488 6 7 0 1.569206 -1.036958 0.238667 7 7 0 -1.994670 2.742606 -0.325304 8 7 0 -3.829735 3.466285 0.764806 9 7 0 8.696820 0.780397 -1.731150 10 6 0 -1.506663 -0.179496 -0.116713 11 6 0 -0.867566 -1.537868 0.290949 12 6 0 -1.387739 0.834061 1.046908 13 6 0 -2.976275 -0.397512 -0.489788 14 6 0 -0.783453 -2.491126 -0.903807 15 6 0 0.498721 -1.349542 0.899593 16 6 0 -3.934628 -0.764332 0.453196 17 6 0 -3.420325 -0.237586 -1.803042 18 6 0 2.669099 -0.932660 1.066650 19 6 0 -5.270063 -0.968428 0.152986 20 6 0 -4.752096 -0.433364 -2.158063 21 6 0 -3.306617 2.438576 1.412930 22 6 0 2.416191 -1.173735 2.389664 23 6 0 -5.651862 -0.795516 -1.168836 24 6 0 3.973884 -0.574164 0.479466 25 6 0 -2.993502 3.608019 -0.292585 26 6 0 5.158064 -0.666379 1.223131 27 6 0 4.034257 -0.132015 -0.848411 28 6 0 6.375317 -0.316848 0.660579 29 6 0 5.247066 0.218525 -1.422336 30 6 0 6.420958 0.127783 -0.666391 31 6 0 7.681618 0.489266 -1.256099 32 1 0 -1.519497 -1.969443 1.057606 33 1 0 -0.343407 1.144273 1.131738 34 1 0 -1.718787 0.407356 1.993568 35 1 0 -0.125090 -2.073236 -1.666098 36 1 0 -1.773497 -2.650968 -1.336803 37 1 0 -0.383533 -3.455381 -0.583217 38 1 0 -1.026488 1.241696 -1.341717 39 1 0 -2.695108 0.039266 -2.559141 40 1 0 -5.980300 -1.248896 0.920512 41 1 0 -5.093698 -0.310230 -3.178589 42 1 0 -3.674675 1.985513 2.323000 43 1 0 3.095483 -1.143387 3.228636 44 1 0 -3.115063 4.364801 -1.054158 45 1 0 5.135333 -1.024925 2.246401 46 1 0 3.117392 -0.064850 -1.421920 47 1 0 7.289528 -0.391406 1.238446 48 1 0 5.290733 0.562873 -2.449475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531291 4.239656 6.295503 0.000000 5 N 4.975460 3.364456 6.045414 2.987524 0.000000 6 N 2.561247 5.341371 8.682215 3.078006 4.876963 7 N 5.885792 4.488823 6.301695 2.864231 1.349055 8 N 7.044978 4.506023 5.880877 4.817534 2.186430 9 N 9.345261 12.848203 15.736987 9.505797 11.253908 10 C 3.802586 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569772 2.876076 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138974 6.363685 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981309 4.308990 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260927 9.942679 4.323663 5.696702 19 C 6.536532 2.337062 2.342681 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593081 21 C 5.820153 3.387928 5.775719 4.225240 1.341441 22 C 1.715290 6.012014 10.129729 5.047100 5.832916 23 C 7.480435 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642231 11.096850 5.128683 6.701264 25 C 7.009097 4.999085 6.173606 4.079902 2.086752 26 C 4.698521 8.732676 12.401770 6.498256 7.843701 27 C 4.972872 8.058145 11.025039 4.852097 6.793002 28 C 6.073786 10.007769 13.503490 7.428409 8.888517 29 C 6.290301 9.423041 12.245512 6.034546 7.973426 30 C 6.755978 10.316427 13.431506 7.228061 8.945049 31 C 8.189679 11.715348 14.696607 8.467156 10.206939 32 H 2.789427 2.388256 6.068828 3.304396 4.041813 33 H 3.266472 3.868690 7.410785 2.536626 2.078904 34 H 3.217340 2.282699 6.429239 3.350206 2.061176 35 H 4.400419 4.969114 6.902010 2.509083 5.191869 36 H 4.818660 3.953012 5.428986 3.121183 5.134179 37 H 3.891866 4.676214 7.063295 3.836923 5.915731 38 H 5.159591 4.537284 6.320087 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909473 40 H 6.953987 2.580217 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423673 42 H 5.677664 2.969937 5.834060 4.872676 2.128590 43 H 2.451437 6.818925 11.089977 6.079193 6.630705 44 H 7.964968 5.998188 6.591704 4.683112 3.127517 45 H 4.424201 8.706090 12.639434 6.988206 8.073301 46 H 4.904727 7.434122 10.098591 3.923663 6.120948 47 H 6.774717 10.869670 14.500009 8.468440 9.801540 48 H 7.116439 9.900619 12.364505 6.202332 8.288851 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050148 2.253778 0.000000 9 N 7.614844 10.960594 13.052140 0.000000 10 C 3.212866 2.969906 4.411968 10.374915 0.000000 11 C 2.488272 4.469070 5.834426 10.046925 1.555573 12 C 3.591307 2.427730 3.601601 10.460344 1.547726 13 C 4.647681 3.294077 4.151063 11.797864 1.531821 14 C 2.992466 5.403116 6.896003 10.062949 2.546798 15 C 1.296329 4.946013 6.476564 8.869401 2.534452 16 C 5.514756 4.082661 4.243374 12.911663 2.561610 17 C 5.450045 3.619081 4.525497 12.160044 2.551310 18 C 1.380652 6.098840 7.853450 6.862629 4.405064 19 C 6.840148 4.972800 4.702717 14.201485 3.854650 20 C 6.787304 4.587940 4.959957 13.510323 3.842446 21 C 6.101793 2.198885 1.322839 12.518677 3.526180 22 C 2.315789 6.493418 7.948682 7.761832 4.760171 23 C 7.360922 5.157994 5.022157 14.445912 4.320777 24 C 2.460618 6.875482 8.792219 5.387743 5.526988 25 C 6.532714 1.321998 1.355526 12.113156 4.072701 26 C 3.739840 8.073440 9.903005 4.831535 6.815484 27 C 2.842031 6.699630 8.797306 4.832310 5.589224 28 C 4.878041 8.965986 10.884211 3.509087 7.921406 29 C 4.226326 7.747077 9.885336 3.508827 6.890278 30 C 5.071021 8.819095 10.875230 2.595990 7.952594 31 C 6.474973 9.978701 12.060595 1.158044 9.282778 32 H 3.328704 4.933724 5.913549 10.941294 2.140817 33 H 3.035364 2.721086 4.204862 9.489691 2.159667 34 H 3.997076 3.302526 3.914461 11.067861 2.200609 35 H 2.751843 5.337171 7.093658 9.272193 2.809909 36 H 4.032468 5.492057 6.787168 11.025303 2.769114 37 H 3.215190 6.409159 7.848754 10.085255 3.494348 38 H 3.798356 2.055043 4.152641 9.742032 1.936747 39 H 5.212520 3.576127 4.907184 11.445998 2.725016 40 H 7.583196 5.776625 5.184795 15.052149 4.715175 41 H 7.523301 5.202405 5.604466 13.909095 4.717944 42 H 6.401411 3.226317 2.155155 13.074491 3.916598 43 H 3.358685 7.324007 8.676300 7.724985 5.770632 44 H 7.265864 2.101910 2.150981 12.362315 4.910844 45 H 4.092482 8.464331 10.136002 5.635981 7.100365 46 H 2.469701 5.934437 8.094026 5.651556 4.806099 47 H 5.842807 9.922887 11.778970 3.488853 8.902491 48 H 4.861618 7.895595 10.096749 3.487798 7.224782 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840987 4.494032 17 C 3.548536 3.660881 1.395490 3.583317 4.888722 18 C 3.670965 4.424887 5.880402 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854389 5.829368 20 C 4.723046 4.816338 2.436794 4.643024 6.144894 21 C 4.797908 2.527950 3.431160 6.002965 5.393880 22 C 3.914111 4.506009 6.162180 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162048 6.512681 24 C 4.940031 5.572440 7.019642 5.312292 3.585314 25 C 5.598238 3.473840 4.010419 6.515941 6.180155 26 C 6.159275 6.717880 8.317082 6.569261 4.720261 27 C 5.225172 5.824394 7.024718 5.364587 4.127699 28 C 7.354378 7.857409 9.422427 7.643480 5.971430 29 C 6.588550 7.106102 8.298945 6.631609 5.513345 30 C 7.537471 8.025582 9.413560 7.669328 6.301404 31 C 8.921389 9.363544 10.722141 8.981329 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189656 2.642382 34 H 2.721651 1.089879 2.897611 4.203669 3.033284 35 H 2.160537 4.172177 3.510130 1.090486 2.737817 36 H 2.170087 4.239849 2.691129 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722436 38 H 3.227511 2.449938 2.685973 3.766270 3.750233 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159448 5.044433 3.426071 5.646104 6.479836 41 H 5.604015 5.735710 3.423558 5.339396 6.999063 42 H 4.941994 2.860827 3.752112 6.229908 5.528645 43 H 4.948876 5.363722 7.158858 5.825773 3.494297 44 H 6.457713 4.456933 4.797645 7.243117 7.037776 45 H 6.334170 6.888039 8.583622 6.863351 4.839157 46 H 4.580785 5.215300 6.173517 4.622970 3.727907 47 H 8.291581 8.765467 10.410262 8.612265 6.866434 48 H 7.060289 7.543223 8.550212 6.972211 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767521 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402075 4.185361 6.869812 4.129196 4.805147 22 C 6.652099 7.247074 1.368373 8.007708 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745803 1.475049 9.258110 9.116969 25 C 4.534244 4.153593 7.384466 5.130802 4.785963 26 C 9.125757 9.106610 2.508055 10.487243 10.473683 27 C 8.099206 7.516199 2.484381 9.395358 8.888532 28 C 10.321736 10.101006 3.778912 11.674634 11.479445 29 C 9.422693 8.687730 3.763801 10.700491 10.047363 30 C 10.454067 9.913442 4.266664 11.770855 11.286147 31 C 11.808064 11.139147 5.704594 13.109402 12.500482 32 H 2.765946 3.846528 4.315013 3.985864 4.811419 33 H 4.123114 4.471006 3.659656 5.449165 5.722610 34 H 2.942032 4.210158 4.680636 4.229904 5.209973 35 H 4.551617 3.774512 4.071403 5.567801 4.933598 36 H 3.381417 2.958687 5.335338 4.156487 3.803194 37 H 4.574513 4.589584 4.290075 5.532188 5.540494 38 H 3.962719 2.851587 4.917868 5.012655 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335475 4.693728 7.094901 3.997498 5.204971 43 H 7.567642 8.282150 2.213683 8.914740 9.544902 44 H 5.408495 4.672899 8.125112 5.877462 5.188533 45 H 9.249200 9.498273 2.735441 10.614040 10.840226 46 H 7.330506 6.551094 2.673395 8.581735 7.912430 47 H 11.257770 11.134418 4.655195 12.619608 12.511545 48 H 9.761878 8.771610 4.633866 10.983992 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756579 8.826067 0.000000 24 C 7.934334 2.536681 9.768362 0.000000 25 C 2.091511 7.702235 5.217836 8.162794 0.000000 26 C 9.018181 3.022594 11.072158 1.401365 9.328232 27 C 8.100001 3.766755 9.714103 1.400856 7.980363 28 C 10.094466 4.404392 12.174930 2.421961 10.202347 29 C 9.280779 4.948089 10.948935 2.422024 8.981758 30 C 10.212201 5.203035 12.118495 2.791753 10.044095 31 C 11.474529 6.616788 13.395521 4.229700 11.163027 32 H 4.769767 4.230505 4.838552 5.697218 5.924845 33 H 3.245751 3.817188 6.102058 4.692280 3.888669 34 H 2.642764 4.444635 5.188139 5.971799 4.134688 35 H 6.321311 4.869951 5.694299 4.863359 6.510836 36 H 5.984559 5.798471 4.302631 6.375292 6.461712 37 H 6.875155 4.677861 5.930694 5.330834 7.535783 38 H 3.770887 5.622237 5.057094 5.622969 3.251047 39 H 4.680596 7.217162 3.372270 7.354243 4.238197 40 H 4.581322 8.524384 2.163054 9.986769 5.829424 41 H 5.641954 9.388798 2.141532 9.781211 5.300238 42 H 1.081185 6.861774 4.882244 8.273514 3.152428 43 H 7.557389 1.079922 9.796674 2.941690 8.488263 44 H 3.135850 8.551612 5.751293 8.774882 1.080504 45 H 9.162807 2.726977 11.317246 2.161991 9.694772 46 H 7.454622 4.031064 8.803280 2.146684 7.218614 47 H 10.968935 5.068210 13.169582 3.406310 11.139128 48 H 9.609935 5.890336 11.100704 3.406705 9.085903 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805527 6.152497 8.075692 7.531514 8.391743 33 H 5.792495 4.971302 6.891888 6.215601 7.072705 34 H 7.002682 6.439354 8.235038 7.760616 8.567905 35 H 6.183738 4.662308 7.124158 5.845653 6.978155 36 H 7.651039 6.349303 8.708664 7.584828 8.678710 37 H 6.461480 5.534614 7.555096 6.775349 7.690714 38 H 6.961888 5.267027 7.824639 6.356954 7.560511 39 H 8.745046 6.945523 9.631513 8.025123 9.310908 40 H 11.157690 10.230731 12.393448 11.562699 12.577945 41 H 11.162464 9.422369 12.094527 10.502162 11.793655 42 H 9.287601 8.600547 10.443508 9.836019 10.691559 43 H 2.916132 4.304240 4.246810 5.302420 5.276921 44 H 9.947032 8.448459 10.720330 9.340897 10.442145 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398323 3.329251 0.000000 34 H 9.946590 2.562209 1.782545 0.000000 35 H 8.226738 3.061651 4.269416 4.699613 0.000000 36 H 9.963272 2.502436 4.747916 4.521915 1.777485 37 H 9.003315 2.488117 4.909124 4.831507 1.774753 38 H 8.740973 4.038715 2.567892 3.507069 3.450582 39 H 10.467897 4.300910 4.513771 4.670745 3.444588 40 H 13.942985 4.520701 6.127514 4.696287 6.453957 41 H 12.943874 5.785607 6.577216 6.217409 5.484786 42 H 12.000588 4.678428 3.636501 2.534681 6.707153 43 H 6.618991 5.166602 4.632098 5.206475 5.932548 44 H 11.472963 6.864985 4.778286 5.186482 7.124797 45 H 4.587357 6.825842 5.997040 7.006733 6.639176 46 H 4.600729 5.592518 4.467692 5.939458 3.821901 47 H 2.674336 8.951080 7.786617 9.075129 8.138888 48 H 2.673181 8.067928 6.701242 8.300493 6.074034 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963695 4.801171 0.000000 39 H 3.095292 4.632517 2.390031 0.000000 40 H 4.975788 6.201095 5.988403 4.955788 0.000000 41 H 4.460377 6.230055 4.724909 2.501819 4.297649 42 H 6.205287 6.991498 4.582173 5.346281 4.212396 43 H 6.842733 5.655005 6.600560 8.272120 9.365276 44 H 7.148475 8.296884 3.768106 4.599085 6.604733 45 H 7.950805 6.661211 7.481992 9.248867 11.196671 46 H 5.533177 4.945260 4.345715 5.923619 9.468735 47 H 9.688961 8.460630 8.858916 10.691123 13.301304 48 H 7.840291 7.199068 6.449435 8.003739 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127932 0.000000 43 H 10.431173 7.513004 0.000000 44 H 5.503102 4.168857 9.340950 0.000000 45 H 11.600620 9.310471 2.267115 10.392876 0.000000 46 H 8.400482 8.022505 4.774033 7.655099 4.295394 47 H 13.147665 11.271192 4.702802 11.667607 2.461275 48 H 10.446546 10.255679 6.322293 9.330539 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731904998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3358 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000736 -0.000003190 -0.000002015 2 9 0.000000456 -0.000002410 -0.000000171 3 9 -0.000000362 0.000001273 0.000000598 4 8 -0.000000360 0.000001458 0.000000676 5 7 -0.000000135 -0.000001158 0.000003110 6 7 0.000000052 -0.000000260 -0.000001514 7 7 -0.000000271 0.000000009 0.000003911 8 7 0.000000024 -0.000001199 0.000005365 9 7 -0.000000564 0.000002740 -0.000001036 10 6 -0.000000024 -0.000000065 0.000000327 11 6 0.000000113 -0.000000371 -0.000001543 12 6 0.000000210 -0.000001347 0.000001456 13 6 -0.000000282 0.000000342 0.000000292 14 6 -0.000000043 0.000000965 -0.000002778 15 6 0.000000437 -0.000001023 -0.000001720 16 6 0.000000314 -0.000000843 0.000000062 17 6 -0.000000339 0.000001920 0.000000819 18 6 0.000000207 -0.000001131 -0.000001726 19 6 0.000000124 -0.000000600 0.000000240 20 6 -0.000000472 0.000002269 0.000000709 21 6 0.000000383 -0.000002041 0.000003919 22 6 0.000000730 -0.000002766 -0.000001781 23 6 -0.000000227 0.000000968 0.000000565 24 6 0.000000216 -0.000000305 -0.000001588 25 6 -0.000000463 0.000000206 0.000005266 26 6 0.000000420 -0.000001113 -0.000001957 27 6 -0.000000257 0.000001321 -0.000001126 28 6 0.000000112 -0.000000363 -0.000001719 29 6 -0.000000432 0.000002074 -0.000000919 30 6 -0.000000236 0.000001271 -0.000001298 31 6 -0.000000085 0.000002152 -0.000001346 32 1 0.000000428 -0.000001424 -0.000001939 33 1 0.000000172 -0.000001416 0.000001611 34 1 0.000000463 -0.000002591 0.000000977 35 1 -0.000000254 0.000002013 -0.000002385 36 1 -0.000000101 0.000001474 -0.000002686 37 1 0.000000121 0.000000663 -0.000004033 38 1 -0.000000405 0.000001547 0.000001849 39 1 -0.000000633 0.000002889 0.000000836 40 1 0.000000318 -0.000001600 0.000000069 41 1 -0.000000786 0.000003478 0.000000963 42 1 0.000000410 -0.000003099 0.000003412 43 1 0.000000894 -0.000003716 -0.000002077 44 1 -0.000000592 0.000001040 0.000006191 45 1 0.000000615 -0.000002355 -0.000002417 46 1 -0.000000348 0.000001915 -0.000000738 47 1 0.000000355 -0.000000953 -0.000002169 48 1 -0.000000639 0.000003353 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000071 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 16 17 18 105 DE= 1.00D-11 DEPred=-7.91D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00058 0.00274 0.00427 0.00492 0.00597 Eigenvalues --- 0.00914 0.00940 0.01354 0.01497 0.01512 Eigenvalues --- 0.01607 0.01851 0.01966 0.02090 0.02113 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02218 0.02238 0.02252 Eigenvalues --- 0.02272 0.02282 0.02309 0.02311 0.02479 Eigenvalues --- 0.02504 0.02748 0.02804 0.03033 0.04102 Eigenvalues --- 0.04882 0.05111 0.05294 0.05638 0.05701 Eigenvalues --- 0.05750 0.05827 0.06738 0.07003 0.07106 Eigenvalues --- 0.07840 0.08483 0.08840 0.09264 0.12204 Eigenvalues --- 0.14338 0.15015 0.15287 0.15964 0.15994 Eigenvalues --- 0.16000 0.16001 0.16007 0.16009 0.16015 Eigenvalues --- 0.16038 0.16054 0.16105 0.16319 0.17245 Eigenvalues --- 0.17774 0.20228 0.20518 0.21054 0.22077 Eigenvalues --- 0.22497 0.22767 0.23044 0.23731 0.24124 Eigenvalues --- 0.24253 0.24541 0.24921 0.25004 0.25147 Eigenvalues --- 0.25459 0.25966 0.26692 0.27032 0.28049 Eigenvalues --- 0.28630 0.29329 0.30336 0.31004 0.31728 Eigenvalues --- 0.32624 0.33767 0.34081 0.34320 0.34564 Eigenvalues --- 0.34577 0.34692 0.35014 0.35076 0.35193 Eigenvalues --- 0.35462 0.35483 0.35545 0.35623 0.35691 Eigenvalues --- 0.35710 0.35876 0.35927 0.36419 0.36711 Eigenvalues --- 0.37092 0.40192 0.41274 0.42209 0.42825 Eigenvalues --- 0.42933 0.43457 0.44431 0.46014 0.46245 Eigenvalues --- 0.46605 0.46873 0.47316 0.47549 0.47711 Eigenvalues --- 0.48176 0.49594 0.50286 0.51600 0.52224 Eigenvalues --- 0.52971 0.53350 0.55451 0.56534 0.60598 Eigenvalues --- 0.63656 0.66248 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.53363980D-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: 0.52264 0.47736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 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2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 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1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 0.00000 -0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 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1.05321 D62 -1.03913 0.00000 -0.00000 0.00000 0.00000 -1.03913 D63 1.86191 -0.00000 -0.00000 -0.00000 -0.00000 1.86191 D64 -1.28298 -0.00000 -0.00000 0.00000 -0.00000 -1.28298 D65 -2.25666 -0.00000 -0.00000 -0.00000 -0.00000 -2.25666 D66 0.88163 0.00000 -0.00000 0.00000 0.00000 0.88163 D67 -0.17298 -0.00000 -0.00000 -0.00000 -0.00000 -0.17298 D68 2.96531 0.00000 -0.00000 0.00000 0.00000 2.96531 D69 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D70 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 0.00000 -0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 0.00000 -0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 -0.00000 -0.00000 -0.00000 -3.12663 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95710 -0.00000 -0.00001 -0.00000 -0.00001 -2.95711 D90 0.18456 -0.00000 -0.00001 -0.00000 -0.00001 0.18455 D91 0.19265 -0.00000 -0.00001 -0.00000 -0.00001 0.19264 D92 -2.94887 -0.00000 -0.00001 -0.00000 -0.00001 -2.94888 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02109 0.00000 -0.00000 0.00000 -0.00000 0.02109 D103 0.00805 0.00000 -0.00000 0.00000 0.00000 0.00805 D104 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 -0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.584657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757808 -1.550703 2.613046 2 9 0 -3.555457 -0.924286 1.740452 3 9 0 -6.938802 -0.986708 -1.491131 4 8 0 -0.783506 0.306812 -1.221874 5 7 0 -2.203782 2.004647 0.784485 6 7 0 1.569204 -1.036962 0.238663 7 7 0 -1.994674 2.742599 -0.325312 8 7 0 -3.829716 3.466298 0.764824 9 7 0 8.696820 0.780406 -1.731139 10 6 0 -1.506664 -0.179500 -0.116720 11 6 0 -0.867567 -1.537872 0.290941 12 6 0 -1.387734 0.834058 1.046901 13 6 0 -2.976278 -0.397513 -0.489790 14 6 0 -0.783452 -2.491128 -0.903817 15 6 0 0.498719 -1.349547 0.899587 16 6 0 -3.934629 -0.764331 0.453197 17 6 0 -3.420330 -0.237590 -1.803043 18 6 0 2.669096 -0.932663 1.066648 19 6 0 -5.270064 -0.968425 0.152991 20 6 0 -4.752102 -0.433367 -2.158060 21 6 0 -3.306597 2.438587 1.412943 22 6 0 2.416186 -1.173738 2.389662 23 6 0 -5.651867 -0.795515 -1.168831 24 6 0 3.973882 -0.574164 0.479467 25 6 0 -2.993499 3.608022 -0.292580 26 6 0 5.158059 -0.666367 1.223138 27 6 0 4.034257 -0.132026 -0.848414 28 6 0 6.375313 -0.316833 0.660589 29 6 0 5.247068 0.218516 -1.422336 30 6 0 6.420957 0.127787 -0.666385 31 6 0 7.681618 0.489273 -1.256091 32 1 0 -1.519500 -1.969448 1.057596 33 1 0 -0.343402 1.144268 1.131728 34 1 0 -1.718779 0.407352 1.993563 35 1 0 -0.125088 -2.073237 -1.666106 36 1 0 -1.773496 -2.650969 -1.336815 37 1 0 -0.383533 -3.455384 -0.583227 38 1 0 -1.026494 1.241691 -1.341726 39 1 0 -2.695115 0.039260 -2.559144 40 1 0 -5.980299 -1.248891 0.920519 41 1 0 -5.093707 -0.310235 -3.178587 42 1 0 -3.674646 1.985530 2.323020 43 1 0 3.095476 -1.143391 3.228635 44 1 0 -3.115063 4.364802 -1.054154 45 1 0 5.135326 -1.024904 2.246410 46 1 0 3.117395 -0.064870 -1.421927 47 1 0 7.289522 -0.391381 1.238460 48 1 0 5.290737 0.562856 -2.449477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740719 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975456 3.364453 6.045416 2.987524 0.000000 6 N 2.561247 5.341369 8.682217 3.078010 4.876959 7 N 5.885792 4.488816 6.301687 2.864229 1.349055 8 N 7.044970 4.506029 5.880903 4.817542 2.186429 9 N 9.345262 12.848199 15.736993 9.505800 11.253899 10 C 3.802585 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569768 2.876075 6.369549 2.406329 1.450888 13 C 4.990074 2.363666 4.129338 2.416664 2.826818 14 C 3.953253 4.138981 6.363690 2.815960 5.007963 15 C 1.744572 4.162240 7.820735 2.981312 4.308987 16 C 5.225159 1.351436 3.585376 3.725961 3.282198 17 C 6.219562 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260922 9.942678 4.323667 5.696695 19 C 6.536526 2.337062 2.342682 4.862683 4.317410 20 C 7.373670 4.107476 2.352155 4.144160 4.593084 21 C 5.820143 3.387935 5.775743 4.225247 1.341441 22 C 1.715290 6.012007 10.129726 5.047104 5.832909 23 C 7.480430 3.588236 1.340386 4.991880 4.852385 24 C 3.981070 7.642226 11.096852 5.128687 6.701256 25 C 7.009094 4.999083 6.173612 4.079906 2.086752 26 C 4.698521 8.732669 12.401771 6.498259 7.843687 27 C 4.972873 8.058143 11.025044 4.852103 6.793001 28 C 6.073786 10.007762 13.503492 7.428411 8.888503 29 C 6.290301 9.423039 12.245518 6.034551 7.973423 30 C 6.755979 10.316422 13.431510 7.228064 8.945040 31 C 8.189679 11.715343 14.696613 8.467159 10.206930 32 H 2.789427 2.388259 6.068824 3.304396 4.041814 33 H 3.266471 3.868690 7.410786 2.536625 2.078904 34 H 3.217332 2.282698 6.429240 3.350206 2.061176 35 H 4.400418 4.969120 6.902018 2.509081 5.191868 36 H 4.818660 3.953023 5.428993 3.121179 5.134181 37 H 3.891867 4.676221 7.063299 3.836921 5.915731 38 H 5.159595 4.537283 6.320085 0.973348 2.547328 39 H 6.418894 4.489447 4.494680 2.348216 3.909477 40 H 6.953980 2.580216 2.608357 5.832385 4.986592 41 H 8.325983 5.190396 2.590270 4.773604 5.423677 42 H 5.677650 2.969953 5.834095 4.872685 2.128590 43 H 2.451437 6.818916 11.089972 6.079196 6.630697 44 H 7.964966 5.998185 6.591706 4.683116 3.127516 45 H 4.424200 8.706080 12.639432 6.988208 8.073284 46 H 4.904727 7.434123 10.098597 3.923671 6.120953 47 H 6.774717 10.869662 14.500010 8.468442 9.801523 48 H 7.116439 9.900618 12.364513 6.202338 8.288853 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960593 13.052124 0.000000 10 C 3.212866 2.969903 4.411976 10.374915 0.000000 11 C 2.488272 4.469068 5.834433 10.046926 1.555573 12 C 3.591302 2.427730 3.601601 10.460335 1.547726 13 C 4.647682 3.294071 4.151078 11.797866 1.531821 14 C 2.992466 5.403113 6.896014 10.062950 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534452 16 C 5.514756 4.082653 4.243388 12.911663 2.561610 17 C 5.450048 3.619075 4.525519 12.160050 2.551310 18 C 1.380651 6.098840 7.853439 6.862629 4.405064 19 C 6.840149 4.972791 4.702735 14.201486 3.854650 20 C 6.787307 4.587933 4.959984 13.510330 3.842446 21 C 6.101787 2.198885 1.322839 12.518659 3.526188 22 C 2.315789 6.493418 7.948669 7.761832 4.760170 23 C 7.360924 5.157987 5.022182 14.445917 4.320777 24 C 2.460618 6.875482 8.792207 5.387744 5.526987 25 C 6.532714 1.321998 1.355525 12.113150 4.072704 26 C 3.739841 8.073434 9.902983 4.831535 6.815482 27 C 2.842030 6.699636 8.797304 4.832310 5.589226 28 C 4.878041 8.965981 10.884189 3.509087 7.921403 29 C 4.226325 7.747082 9.885331 3.508827 6.890279 30 C 5.071021 8.819094 10.875216 2.595990 7.952593 31 C 6.474973 9.978700 12.060580 1.158044 9.282777 32 H 3.328704 4.933722 5.913556 10.941294 2.140817 33 H 3.035357 2.721089 4.204858 9.489679 2.159667 34 H 3.997068 3.302526 3.914461 11.067849 2.200609 35 H 2.751843 5.337167 7.093669 9.272193 2.809909 36 H 4.032468 5.492051 6.787185 11.025304 2.769114 37 H 3.215191 6.409156 7.848764 10.085258 3.494348 38 H 3.798360 2.055041 4.152648 9.742035 1.936747 39 H 5.212523 3.576124 4.907207 11.446006 2.725015 40 H 7.583195 5.776616 5.184810 15.052148 4.715175 41 H 7.523305 5.202400 5.604495 13.909106 4.717944 42 H 6.401404 3.226317 2.155155 13.074467 3.916609 43 H 3.358685 7.324008 8.676283 7.724986 5.770631 44 H 7.265865 2.101910 2.150981 12.362313 4.910846 45 H 4.092483 8.464322 10.135974 5.635981 7.100361 46 H 2.469699 5.934450 8.094033 5.651556 4.806103 47 H 5.842808 9.922878 11.778942 3.488853 8.902488 48 H 4.861617 7.895604 10.096750 3.487799 7.224784 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507533 2.889383 3.861649 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840993 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424880 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854395 5.829367 20 C 4.723045 4.816339 2.436794 4.643026 6.144893 21 C 4.797914 2.527950 3.431176 6.002976 5.393877 22 C 3.914111 4.506003 6.162178 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572432 7.019643 5.312293 3.585314 25 C 5.598241 3.473840 4.010424 6.515945 6.180156 26 C 6.159276 6.717867 8.317081 6.569266 4.720262 27 C 5.225171 5.824391 7.024720 5.364584 4.127699 28 C 7.354379 7.857397 9.422427 7.643484 5.971430 29 C 6.588549 7.106098 8.298948 6.631607 5.513344 30 C 7.537472 8.025573 9.413562 7.669329 6.301404 31 C 8.921389 9.363535 10.722142 8.981330 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033278 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170088 4.239850 2.691133 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766268 3.750236 39 H 3.735004 3.917207 2.133553 3.577349 4.908378 40 H 5.159448 5.044433 3.426071 5.646111 6.479834 41 H 5.604013 5.735711 3.423558 5.339397 6.999063 42 H 4.942003 2.860827 3.752134 6.229923 5.528641 43 H 4.948876 5.363715 7.158856 5.825774 3.494297 44 H 6.457715 4.456933 4.797647 7.243121 7.037777 45 H 6.334171 6.888024 8.583620 6.863358 4.839158 46 H 4.580783 5.215301 6.173522 4.622962 3.727906 47 H 8.291582 8.765453 10.410261 8.612271 6.866435 48 H 7.060287 7.543221 8.550217 6.972206 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402090 4.185382 6.869800 4.129215 4.805171 22 C 6.652095 7.247074 1.368373 8.007703 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745806 1.475049 9.258109 9.116972 25 C 4.534245 4.153602 7.384463 5.130804 4.785972 26 C 9.125754 9.106612 2.508055 10.487240 10.473686 27 C 8.099207 7.516205 2.484381 9.395359 8.888538 28 C 10.321733 10.101009 3.778912 11.674632 11.479448 29 C 9.422694 8.687736 3.763801 10.700493 10.047370 30 C 10.454066 9.913447 4.266664 11.770856 11.286153 31 C 11.808064 11.139153 5.704594 13.109403 12.500488 32 H 2.765945 3.846524 4.315013 3.985862 4.811415 33 H 4.123113 4.471007 3.659647 5.449165 5.722611 34 H 2.942032 4.210159 4.680626 4.229905 5.209974 35 H 4.551624 3.774516 4.071402 5.567809 4.933604 36 H 3.381426 2.958687 5.335338 4.156496 3.803196 37 H 4.574519 4.589584 4.290076 5.532193 5.540495 38 H 3.962717 2.851585 4.917872 5.012653 4.165619 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335500 4.693755 7.094884 3.997529 5.205003 43 H 7.567636 8.282149 2.213683 8.914733 9.544900 44 H 5.408494 4.672904 8.125111 5.877461 5.188539 45 H 9.249194 9.498273 2.735441 10.614035 10.840227 46 H 7.330509 6.551101 2.673395 8.581739 7.912437 47 H 11.257766 11.134421 4.655195 12.619605 12.511548 48 H 9.761881 8.771618 4.633866 10.983996 10.096336 21 22 23 24 25 21 C 0.000000 22 C 6.837625 0.000000 23 C 4.756602 8.826064 0.000000 24 C 7.934319 2.536681 9.768363 0.000000 25 C 2.091511 7.702230 5.217842 8.162789 0.000000 26 C 9.018157 3.022593 11.072158 1.401365 9.328220 27 C 8.099995 3.766756 9.714107 1.400856 7.980367 28 C 10.094442 4.404391 12.174932 2.421961 10.202335 29 C 9.280770 4.948089 10.948940 2.422024 8.981761 30 C 10.212184 5.203036 12.118499 2.791754 10.044090 31 C 11.474512 6.616788 13.395525 4.229700 11.163022 32 H 4.769775 4.230505 4.838549 5.697218 5.924847 33 H 3.245746 3.817182 6.102059 4.692270 3.888669 34 H 2.642763 4.444624 5.188140 5.971788 4.134688 35 H 6.321320 4.869951 5.694307 4.863359 6.510841 36 H 5.984575 5.798472 4.302637 6.375292 6.461717 37 H 6.875164 4.677863 5.930697 5.330836 7.535787 38 H 3.770893 5.622242 5.057092 5.622974 3.251051 39 H 4.680615 7.217163 3.372270 7.354248 4.238208 40 H 4.581338 8.524377 2.163054 9.986767 5.829424 41 H 5.641979 9.388798 2.141532 9.781216 5.300249 42 H 1.081185 6.861753 4.882277 8.273494 3.152428 43 H 7.557370 1.079922 9.796669 2.941690 8.488256 44 H 3.135850 8.551609 5.751295 8.774881 1.080504 45 H 9.162778 2.726975 11.317244 2.161991 9.694754 46 H 7.454626 4.031065 8.803286 2.146684 7.218627 47 H 10.968906 5.068209 13.169583 3.406310 11.139112 48 H 9.609932 5.890337 11.100711 3.406705 9.085912 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075693 7.531513 8.391743 33 H 5.792480 4.971296 6.891873 6.215594 7.072694 34 H 7.002666 6.439347 8.235022 7.760609 8.567893 35 H 6.183741 4.662304 7.124162 5.845649 6.978156 36 H 7.651043 6.349300 8.708668 7.584825 8.678711 37 H 6.461487 5.534610 7.555103 6.775346 7.690716 38 H 6.961890 5.267035 7.824641 6.356962 7.560515 39 H 8.745050 6.945530 9.631518 8.025131 9.310915 40 H 11.157685 10.230731 12.393444 11.562700 12.577944 41 H 11.162469 9.422377 12.094533 10.502172 11.793664 42 H 9.287571 8.600536 10.443478 9.836006 10.691537 43 H 2.916130 4.304241 4.246809 5.302421 5.276921 44 H 9.947024 8.448466 10.720322 9.340904 10.442143 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398311 3.329253 0.000000 34 H 9.946578 2.562211 1.782545 0.000000 35 H 8.226738 3.061651 4.269411 4.699611 0.000000 36 H 9.963273 2.502437 4.747915 4.521917 1.777485 37 H 9.003317 2.488117 4.909122 4.831507 1.774753 38 H 8.740976 4.038715 2.567894 3.507069 3.450580 39 H 10.467905 4.300905 4.513771 4.670745 3.444589 40 H 13.942985 4.520700 6.127514 4.696288 6.453965 41 H 12.943883 5.785602 6.577217 6.217410 5.484792 42 H 12.000564 4.678440 3.636494 2.534680 6.707165 43 H 6.618991 5.166602 4.632093 5.206464 5.932549 44 H 11.472961 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825844 5.997023 7.006715 6.639182 46 H 4.600729 5.592516 4.467693 5.939456 3.821892 47 H 2.674336 8.951082 7.786600 9.075111 8.138893 48 H 2.673181 8.067927 6.701238 8.300488 6.074028 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095286 4.632514 2.390030 0.000000 40 H 4.975799 6.201101 5.988401 4.955787 0.000000 41 H 4.460376 6.230055 4.724907 2.501819 4.297649 42 H 6.205311 6.991512 4.582180 5.346305 4.212425 43 H 6.842734 5.655007 6.600565 8.272121 9.365267 44 H 7.148478 8.296887 3.768109 4.599095 6.604730 45 H 7.950812 6.661223 7.481992 9.248870 11.196664 46 H 5.533169 4.945250 4.345727 5.923628 9.468738 47 H 9.688967 8.460640 8.858917 10.691128 13.301299 48 H 7.840285 7.199061 6.449444 8.003749 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127964 0.000000 43 H 10.431172 7.512978 0.000000 44 H 5.503110 4.168857 9.340946 0.000000 45 H 11.600623 9.310435 2.267111 10.392862 0.000000 46 H 8.400490 8.022505 4.774035 7.655115 4.295394 47 H 13.147670 11.271156 4.702801 11.667594 2.461275 48 H 10.446557 10.255672 6.322294 9.330552 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729706448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2884 1273. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000772 -0.000003157 -0.000001987 2 9 0.000000528 -0.000002417 -0.000000138 3 9 -0.000000301 0.000001275 0.000000609 4 8 -0.000000303 0.000001398 0.000000646 5 7 0.000000076 -0.000001156 0.000003114 6 7 0.000000125 -0.000000189 -0.000001522 7 7 -0.000000289 0.000000333 0.000004006 8 7 -0.000000125 -0.000001299 0.000005251 9 7 -0.000000539 0.000002725 -0.000001069 10 6 -0.000000041 0.000000044 0.000000245 11 6 0.000000234 -0.000000437 -0.000001558 12 6 0.000000199 -0.000001426 0.000001462 13 6 -0.000000047 0.000000331 0.000000372 14 6 -0.000000037 0.000001050 -0.000002720 15 6 0.000000299 -0.000001090 -0.000001673 16 6 0.000000144 -0.000000875 0.000000160 17 6 -0.000000438 0.000001918 0.000000626 18 6 0.000000393 -0.000001116 -0.000001653 19 6 0.000000074 -0.000000606 0.000000180 20 6 -0.000000528 0.000002243 0.000000745 21 6 0.000000124 -0.000001959 0.000003880 22 6 0.000000656 -0.000002751 -0.000001974 23 6 -0.000000197 0.000000988 0.000000574 24 6 0.000000160 -0.000000323 -0.000001569 25 6 -0.000000281 0.000000059 0.000005232 26 6 0.000000317 -0.000001121 -0.000002024 27 6 -0.000000173 0.000001330 -0.000001023 28 6 0.000000170 -0.000000369 -0.000001867 29 6 -0.000000397 0.000002121 -0.000000941 30 6 -0.000000218 0.000001258 -0.000001297 31 6 -0.000000265 0.000002133 -0.000001225 32 1 0.000000392 -0.000001444 -0.000001897 33 1 0.000000202 -0.000001436 0.000001594 34 1 0.000000447 -0.000002584 0.000001041 35 1 -0.000000263 0.000001997 -0.000002400 36 1 -0.000000152 0.000001479 -0.000002709 37 1 0.000000108 0.000000653 -0.000004026 38 1 -0.000000428 0.000001542 0.000001887 39 1 -0.000000646 0.000002914 0.000000816 40 1 0.000000328 -0.000001599 0.000000056 41 1 -0.000000756 0.000003484 0.000000985 42 1 0.000000409 -0.000003164 0.000003450 43 1 0.000000878 -0.000003744 -0.000002052 44 1 -0.000000604 0.000001035 0.000006223 45 1 0.000000640 -0.000002397 -0.000002390 46 1 -0.000000340 0.000001965 -0.000000754 47 1 0.000000338 -0.000000998 -0.000002163 48 1 -0.000000646 0.000003382 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000034 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 16 17 18 106 DE= -1.86D-11 DEPred=-1.58D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00098 0.00269 0.00301 0.00461 0.00587 Eigenvalues --- 0.00916 0.00933 0.01326 0.01498 0.01500 Eigenvalues --- 0.01612 0.01851 0.01970 0.02091 0.02115 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02197 Eigenvalues --- 0.02203 0.02214 0.02218 0.02238 0.02251 Eigenvalues --- 0.02272 0.02282 0.02308 0.02310 0.02483 Eigenvalues --- 0.02504 0.02724 0.02794 0.03049 0.04100 Eigenvalues --- 0.04888 0.05139 0.05286 0.05638 0.05699 Eigenvalues --- 0.05743 0.05840 0.06727 0.07007 0.07057 Eigenvalues --- 0.07827 0.08461 0.08863 0.09290 0.12275 Eigenvalues --- 0.14384 0.14935 0.15418 0.15958 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16014 Eigenvalues --- 0.16035 0.16054 0.16104 0.16297 0.17251 Eigenvalues --- 0.17694 0.20120 0.20594 0.21341 0.22083 Eigenvalues --- 0.22536 0.22780 0.23046 0.23726 0.24059 Eigenvalues --- 0.24245 0.24505 0.24914 0.25002 0.25164 Eigenvalues --- 0.25385 0.25965 0.26700 0.26977 0.28020 Eigenvalues --- 0.28556 0.29326 0.30369 0.30986 0.31767 Eigenvalues --- 0.32676 0.33792 0.34079 0.34277 0.34561 Eigenvalues --- 0.34578 0.34679 0.35016 0.35115 0.35177 Eigenvalues --- 0.35460 0.35483 0.35529 0.35619 0.35689 Eigenvalues --- 0.35703 0.35877 0.35929 0.36386 0.36695 Eigenvalues --- 0.37056 0.40146 0.41148 0.42201 0.42760 Eigenvalues --- 0.43089 0.43464 0.44514 0.45953 0.46135 Eigenvalues --- 0.46599 0.46822 0.47288 0.47544 0.47698 Eigenvalues --- 0.48133 0.49577 0.50011 0.51519 0.52272 Eigenvalues --- 0.52973 0.53323 0.55453 0.56536 0.60454 Eigenvalues --- 0.63689 0.66115 1.30536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.18859887D-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: 0.72331 0.27669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 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0.00000 0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 -0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 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0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.317669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550701 2.613048 2 9 0 -3.555458 -0.924289 1.740451 3 9 0 -6.938799 -0.986708 -1.491136 4 8 0 -0.783505 0.306815 -1.221869 5 7 0 -2.203785 2.004648 0.784488 6 7 0 1.569205 -1.036960 0.238665 7 7 0 -1.994671 2.742603 -0.325306 8 7 0 -3.829727 3.466290 0.764816 9 7 0 8.696820 0.780401 -1.731145 10 6 0 -1.506664 -0.179498 -0.116716 11 6 0 -0.867567 -1.537870 0.290944 12 6 0 -1.387737 0.834059 1.046906 13 6 0 -2.976276 -0.397512 -0.489789 14 6 0 -0.783453 -2.491127 -0.903813 15 6 0 0.498720 -1.349544 0.899589 16 6 0 -3.934628 -0.764332 0.453197 17 6 0 -3.420328 -0.237586 -1.803042 18 6 0 2.669097 -0.932662 1.066649 19 6 0 -5.270063 -0.968427 0.152988 20 6 0 -4.752100 -0.433364 -2.158061 21 6 0 -3.306608 2.438580 1.412937 22 6 0 2.416189 -1.173737 2.389663 23 6 0 -5.651864 -0.795514 -1.168833 24 6 0 3.973883 -0.574164 0.479466 25 6 0 -2.993501 3.608020 -0.292581 26 6 0 5.158061 -0.666368 1.223136 27 6 0 4.034258 -0.132026 -0.848414 28 6 0 6.375315 -0.316836 0.660586 29 6 0 5.247068 0.218515 -1.422338 30 6 0 6.420958 0.127784 -0.666388 31 6 0 7.681619 0.489269 -1.256095 32 1 0 -1.519498 -1.969445 1.057600 33 1 0 -0.343405 1.144270 1.131734 34 1 0 -1.718783 0.407353 1.993566 35 1 0 -0.125090 -2.073236 -1.666103 36 1 0 -1.773497 -2.650967 -1.336810 37 1 0 -0.383533 -3.455382 -0.583223 38 1 0 -1.026491 1.241695 -1.341720 39 1 0 -2.695112 0.039266 -2.559142 40 1 0 -5.980299 -1.248894 0.920515 41 1 0 -5.093703 -0.310230 -3.178588 42 1 0 -3.674663 1.985519 2.323009 43 1 0 3.095479 -1.143390 3.228635 44 1 0 -3.115063 4.364802 -1.054154 45 1 0 5.135329 -1.024905 2.246408 46 1 0 3.117395 -0.064869 -1.421927 47 1 0 7.289524 -0.391385 1.238456 48 1 0 5.290736 0.562855 -2.449479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531292 4.239656 6.295503 0.000000 5 N 4.975458 3.364455 6.045414 2.987524 0.000000 6 N 2.561247 5.341370 8.682216 3.078008 4.876961 7 N 5.885791 4.488820 6.301692 2.864230 1.349055 8 N 7.044974 4.506026 5.880887 4.817538 2.186429 9 N 9.345262 12.848201 15.736991 9.505799 11.253905 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569770 2.876076 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138976 6.363687 2.815961 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219563 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260924 9.942679 4.323665 5.696699 19 C 6.536529 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593082 21 C 5.820148 3.387931 5.775729 4.225242 1.341441 22 C 1.715290 6.012010 10.129727 5.047102 5.832913 23 C 7.480432 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642228 11.096851 5.128685 6.701260 25 C 7.009095 4.999084 6.173608 4.079904 2.086752 26 C 4.698521 8.732672 12.401771 6.498257 7.843692 27 C 4.972873 8.058145 11.025042 4.852101 6.793005 28 C 6.073786 10.007765 13.503491 7.428410 8.888508 29 C 6.290301 9.423041 12.245516 6.034550 7.973428 30 C 6.755979 10.316425 13.431508 7.228063 8.945046 31 C 8.189680 11.715346 14.696611 8.467158 10.206936 32 H 2.789427 2.388257 6.068826 3.304396 4.041813 33 H 3.266471 3.868690 7.410786 2.536626 2.078904 34 H 3.217336 2.282698 6.429239 3.350206 2.061176 35 H 4.400419 4.969116 6.902014 2.509083 5.191868 36 H 4.818660 3.953017 5.428989 3.121181 5.134180 37 H 3.891867 4.676217 7.063297 3.836922 5.915731 38 H 5.159593 4.537284 6.320087 0.973348 2.547328 39 H 6.418895 4.489447 4.494679 2.348217 3.909474 40 H 6.953983 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423675 42 H 5.677658 2.969943 5.834074 4.872679 2.128590 43 H 2.451437 6.818920 11.089974 6.079194 6.630701 44 H 7.964967 5.998187 6.591705 4.683114 3.127517 45 H 4.424200 8.706084 12.639433 6.988206 8.073289 46 H 4.904727 7.434124 10.098595 3.923670 6.120957 47 H 6.774717 10.869665 14.500009 8.468440 9.801529 48 H 7.116439 9.900620 12.364510 6.202337 8.288857 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960594 13.052134 0.000000 10 C 3.212866 2.969905 4.411971 10.374916 0.000000 11 C 2.488272 4.469069 5.834429 10.046926 1.555573 12 C 3.591305 2.427730 3.601601 10.460341 1.547726 13 C 4.647681 3.294075 4.151069 11.797866 1.531821 14 C 2.992466 5.403115 6.896007 10.062949 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534452 16 C 5.514756 4.082658 4.243380 12.911663 2.561610 17 C 5.450047 3.619079 4.525506 12.160047 2.551310 18 C 1.380652 6.098840 7.853445 6.862629 4.405064 19 C 6.840149 4.972796 4.702724 14.201486 3.854650 20 C 6.787306 4.587937 4.959968 13.510327 3.842446 21 C 6.101790 2.198885 1.322839 12.518670 3.526183 22 C 2.315789 6.493417 7.948675 7.761832 4.760170 23 C 7.360923 5.157991 5.022167 14.445915 4.320777 24 C 2.460618 6.875482 8.792214 5.387744 5.526988 25 C 6.532714 1.321998 1.355526 12.113154 4.072703 26 C 3.739841 8.073434 9.902992 4.831535 6.815483 27 C 2.842030 6.699636 8.797309 4.832310 5.589226 28 C 4.878041 8.965981 10.884199 3.509087 7.921404 29 C 4.226325 7.747083 9.885337 3.508827 6.890280 30 C 5.071021 8.819095 10.875225 2.595990 7.952594 31 C 6.474973 9.978701 12.060589 1.158044 9.282778 32 H 3.328704 4.933723 5.913552 10.941294 2.140817 33 H 3.035361 2.721087 4.204860 9.489686 2.159667 34 H 3.997072 3.302526 3.914461 11.067856 2.200609 35 H 2.751843 5.337169 7.093662 9.272193 2.809909 36 H 4.032468 5.492054 6.787175 11.025304 2.769113 37 H 3.215191 6.409158 7.848758 10.085257 3.494348 38 H 3.798358 2.055042 4.152644 9.742034 1.936747 39 H 5.212522 3.576126 4.907193 11.446003 2.725016 40 H 7.583195 5.776621 5.184801 15.052149 4.715175 41 H 7.523303 5.202403 5.604477 13.909101 4.717944 42 H 6.401408 3.226317 2.155155 13.074482 3.916603 43 H 3.358685 7.324007 8.676292 7.724986 5.770631 44 H 7.265864 2.101910 2.150981 12.362315 4.910845 45 H 4.092483 8.464321 10.135984 5.635981 7.100362 46 H 2.469700 5.934450 8.094036 5.651556 4.806104 47 H 5.842807 9.922879 11.778953 3.488853 8.902489 48 H 4.861617 7.895605 10.096756 3.487799 7.224785 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797910 2.527950 3.431166 6.002970 5.393879 22 C 3.914111 4.506006 6.162179 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162051 6.512681 24 C 4.940031 5.572437 7.019643 5.312293 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159276 6.717872 8.317081 6.569265 4.720262 27 C 5.225172 5.824396 7.024720 5.364584 4.127699 28 C 7.354379 7.857402 9.422427 7.643483 5.971430 29 C 6.588549 7.106103 8.298948 6.631607 5.513345 30 C 7.537472 8.025579 9.413562 7.669329 6.301404 31 C 8.921389 9.363541 10.722142 8.981330 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750234 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159448 5.044433 3.426071 5.646107 6.479835 41 H 5.604014 5.735710 3.423558 5.339397 6.999064 42 H 4.941998 2.860827 3.752121 6.229914 5.528643 43 H 4.948876 5.363718 7.158857 5.825773 3.494297 44 H 6.457714 4.456933 4.797646 7.243119 7.037776 45 H 6.334171 6.888029 8.583620 6.863357 4.839158 46 H 4.580783 5.215306 6.173521 4.622962 3.727906 47 H 8.291582 8.765458 10.410261 8.612270 6.866434 48 H 7.060287 7.543226 8.550216 6.972206 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185369 6.869806 4.129203 4.805157 22 C 6.652097 7.247074 1.368373 8.007705 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745805 1.475049 9.258109 9.116971 25 C 4.534244 4.153597 7.384465 5.130803 4.785966 26 C 9.125755 9.106611 2.508055 10.487242 10.473685 27 C 8.099207 7.516203 2.484381 9.395359 8.888535 28 C 10.321734 10.101008 3.778912 11.674633 11.479447 29 C 9.422694 8.687734 3.763801 10.700493 10.047367 30 C 10.454067 9.913445 4.266664 11.770856 11.286151 31 C 11.808064 11.139151 5.704594 13.109403 12.500485 32 H 2.765946 3.846527 4.315013 3.985863 4.811418 33 H 4.123113 4.471006 3.659652 5.449165 5.722611 34 H 2.942032 4.210159 4.680632 4.229904 5.209973 35 H 4.551620 3.774514 4.071403 5.567805 4.933602 36 H 3.381420 2.958687 5.335338 4.156491 3.803195 37 H 4.574515 4.589585 4.290076 5.532190 5.540494 38 H 3.962718 2.851587 4.917869 5.012654 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335485 4.693739 7.094894 3.997510 5.204983 43 H 7.567639 8.282150 2.213683 8.914736 9.544901 44 H 5.408495 4.672901 8.125112 5.877461 5.188535 45 H 9.249196 9.498273 2.735441 10.614037 10.840227 46 H 7.330509 6.551099 2.673395 8.581738 7.912435 47 H 11.257767 11.134419 4.655195 12.619606 12.511546 48 H 9.761880 8.771615 4.633866 10.983995 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756588 8.826065 0.000000 24 C 7.934327 2.536681 9.768363 0.000000 25 C 2.091511 7.702232 5.217838 8.162792 0.000000 26 C 9.018168 3.022593 11.072158 1.401365 9.328224 27 C 8.100002 3.766756 9.714106 1.400856 7.980369 28 C 10.094453 4.404391 12.174931 2.421961 10.202339 29 C 9.280779 4.948090 10.948938 2.422024 8.981764 30 C 10.212194 5.203036 12.118497 2.791754 10.044093 31 C 11.474523 6.616788 13.395523 4.229700 11.163026 32 H 4.769771 4.230505 4.838551 5.697218 5.924846 33 H 3.245749 3.817184 6.102059 4.692275 3.888669 34 H 2.642764 4.444630 5.188139 5.971795 4.134688 35 H 6.321315 4.869951 5.694303 4.863359 6.510838 36 H 5.984565 5.798472 4.302633 6.375292 6.461714 37 H 6.875158 4.677863 5.930695 5.330835 7.535785 38 H 3.770889 5.622239 5.057094 5.622971 3.251049 39 H 4.680603 7.217163 3.372270 7.354246 4.238201 40 H 4.581328 8.524380 2.163054 9.986768 5.829424 41 H 5.641964 9.388798 2.141532 9.781214 5.300242 42 H 1.081185 6.861765 4.882257 8.273505 3.152428 43 H 7.557380 1.079922 9.796671 2.941690 8.488259 44 H 3.135850 8.551610 5.751294 8.774881 1.080504 45 H 9.162789 2.726975 11.317245 2.161991 9.694758 46 H 7.454631 4.031066 8.803284 2.146684 7.218627 47 H 10.968918 5.068209 13.169582 3.406310 11.139116 48 H 9.609939 5.890337 11.100709 3.406705 9.085914 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075693 7.531513 8.391743 33 H 5.792486 4.971303 6.891879 6.215601 7.072700 34 H 7.002673 6.439353 8.235029 7.760615 8.567900 35 H 6.183741 4.662304 7.124161 5.845650 6.978156 36 H 7.651043 6.349300 8.708668 7.584825 8.678711 37 H 6.461486 5.534609 7.555102 6.775345 7.690715 38 H 6.961887 5.267033 7.824638 6.356960 7.560513 39 H 8.745048 6.945527 9.631515 8.025128 9.310912 40 H 11.157687 10.230731 12.393445 11.562700 12.577945 41 H 11.162467 9.422374 12.094530 10.502168 11.793660 42 H 9.287585 8.600546 10.443493 9.836016 10.691550 43 H 2.916131 4.304241 4.246809 5.302421 5.276921 44 H 9.947025 8.448467 10.720323 9.340905 10.442145 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398318 3.329252 0.000000 34 H 9.946586 2.562209 1.782545 0.000000 35 H 8.226738 3.061651 4.269414 4.699612 0.000000 36 H 9.963273 2.502437 4.747916 4.521915 1.777485 37 H 9.003316 2.488117 4.909123 4.831507 1.774753 38 H 8.740975 4.038715 2.567893 3.507069 3.450581 39 H 10.467902 4.300908 4.513771 4.670745 3.444589 40 H 13.942985 4.520700 6.127514 4.696287 6.453961 41 H 12.943879 5.785605 6.577216 6.217409 5.484790 42 H 12.000578 4.678433 3.636498 2.534680 6.707158 43 H 6.618992 5.166602 4.632095 5.206470 5.932549 44 H 11.472963 6.864986 4.778287 5.186482 7.124799 45 H 4.587357 6.825844 5.997028 7.006722 6.639182 46 H 4.600729 5.592517 4.467699 5.939462 3.821892 47 H 2.674336 8.951081 7.786606 9.075119 8.138893 48 H 2.673181 8.067927 6.701245 8.300494 6.074028 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095290 4.632517 2.390031 0.000000 40 H 4.975793 6.201097 5.988403 4.955787 0.000000 41 H 4.460377 6.230055 4.724909 2.501819 4.297649 42 H 6.205297 6.991503 4.582176 5.346290 4.212407 43 H 6.842734 5.655007 6.600562 8.272121 9.365271 44 H 7.148476 8.296886 3.768107 4.599089 6.604732 45 H 7.950812 6.661222 7.481989 9.248869 11.196667 46 H 5.533170 4.945250 4.345725 5.923625 9.468737 47 H 9.688966 8.460639 8.858914 10.691125 13.301301 48 H 7.840285 7.199061 6.449443 8.003745 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127944 0.000000 43 H 10.431173 7.512993 0.000000 44 H 5.503105 4.168857 9.340947 0.000000 45 H 11.600622 9.310450 2.267111 10.392864 0.000000 46 H 8.400487 8.022511 4.774035 7.655114 4.295394 47 H 13.147668 11.271172 4.702801 11.667596 2.461275 48 H 10.446552 10.255682 6.322295 9.330552 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730976819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2820 2632. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000745 -0.000003157 -0.000001948 2 9 0.000000492 -0.000002411 -0.000000149 3 9 -0.000000277 0.000001282 0.000000622 4 8 -0.000000341 0.000001409 0.000000658 5 7 0.000000093 -0.000001157 0.000002979 6 7 0.000000254 -0.000000183 -0.000001552 7 7 -0.000000406 0.000000112 0.000003901 8 7 -0.000000049 -0.000001101 0.000005285 9 7 -0.000000466 0.000002766 -0.000001090 10 6 0.000000043 0.000000017 0.000000298 11 6 0.000000157 -0.000000457 -0.000001580 12 6 0.000000162 -0.000001372 0.000001474 13 6 -0.000000078 0.000000364 0.000000356 14 6 -0.000000037 0.000001002 -0.000002753 15 6 0.000000258 -0.000001101 -0.000001648 16 6 0.000000125 -0.000000892 0.000000201 17 6 -0.000000468 0.000001927 0.000000603 18 6 0.000000360 -0.000001111 -0.000001662 19 6 0.000000094 -0.000000593 0.000000181 20 6 -0.000000511 0.000002247 0.000000777 21 6 0.000000207 -0.000002011 0.000003973 22 6 0.000000709 -0.000002752 -0.000001996 23 6 -0.000000213 0.000000980 0.000000535 24 6 0.000000128 -0.000000308 -0.000001597 25 6 -0.000000321 0.000000082 0.000005296 26 6 0.000000267 -0.000001137 -0.000002011 27 6 -0.000000225 0.000001285 -0.000000960 28 6 0.000000200 -0.000000372 -0.000001773 29 6 -0.000000447 0.000002119 -0.000000948 30 6 -0.000000164 0.000001284 -0.000001324 31 6 -0.000000310 0.000002094 -0.000001219 32 1 0.000000407 -0.000001427 -0.000001927 33 1 0.000000192 -0.000001434 0.000001591 34 1 0.000000460 -0.000002603 0.000001027 35 1 -0.000000249 0.000002016 -0.000002399 36 1 -0.000000133 0.000001478 -0.000002695 37 1 0.000000117 0.000000664 -0.000004017 38 1 -0.000000436 0.000001545 0.000001880 39 1 -0.000000619 0.000002894 0.000000823 40 1 0.000000329 -0.000001591 0.000000058 41 1 -0.000000759 0.000003473 0.000000988 42 1 0.000000416 -0.000003133 0.000003484 43 1 0.000000864 -0.000003732 -0.000002075 44 1 -0.000000596 0.000001024 0.000006210 45 1 0.000000641 -0.000002381 -0.000002430 46 1 -0.000000330 0.000001956 -0.000000742 47 1 0.000000349 -0.000000983 -0.000002182 48 1 -0.000000635 0.000003381 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001706 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 0.000000045 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 16 17 18 107 DE= 6.23D-11 DEPred=-4.32D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00105 0.00264 0.00412 0.00486 0.00604 Eigenvalues --- 0.00913 0.00933 0.01336 0.01484 0.01499 Eigenvalues --- 0.01604 0.01849 0.01963 0.02091 0.02114 Eigenvalues --- 0.02148 0.02154 0.02186 0.02190 0.02197 Eigenvalues --- 0.02203 0.02214 0.02218 0.02238 0.02250 Eigenvalues --- 0.02272 0.02282 0.02309 0.02310 0.02475 Eigenvalues --- 0.02503 0.02723 0.02799 0.03022 0.04103 Eigenvalues --- 0.04880 0.05107 0.05292 0.05637 0.05702 Eigenvalues --- 0.05749 0.05835 0.06724 0.06807 0.07004 Eigenvalues --- 0.07831 0.08233 0.08818 0.09273 0.12224 Eigenvalues --- 0.14376 0.14948 0.15275 0.15966 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16010 0.16014 Eigenvalues --- 0.16033 0.16055 0.16104 0.16298 0.17226 Eigenvalues --- 0.17752 0.20145 0.20563 0.21006 0.22074 Eigenvalues --- 0.22506 0.22770 0.23052 0.23752 0.24092 Eigenvalues --- 0.24242 0.24502 0.24922 0.25001 0.25155 Eigenvalues --- 0.25420 0.25932 0.26694 0.26989 0.28017 Eigenvalues --- 0.28617 0.29309 0.30332 0.31051 0.31695 Eigenvalues --- 0.32607 0.33711 0.34065 0.34351 0.34562 Eigenvalues --- 0.34576 0.34719 0.35017 0.35081 0.35170 Eigenvalues --- 0.35463 0.35483 0.35539 0.35621 0.35687 Eigenvalues --- 0.35706 0.35873 0.35932 0.36425 0.36731 Eigenvalues --- 0.36997 0.40172 0.41150 0.42192 0.42806 Eigenvalues --- 0.42966 0.43412 0.44435 0.46020 0.46132 Eigenvalues --- 0.46590 0.46812 0.47304 0.47536 0.47688 Eigenvalues --- 0.48120 0.49580 0.49972 0.51556 0.52182 Eigenvalues --- 0.52975 0.53269 0.55436 0.56532 0.60617 Eigenvalues --- 0.63558 0.66222 1.30599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.16358988D-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= 1.05447165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -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 0.000031 0.000004 NO Predicted change in Energy=-1.468250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757806 -1.550708 2.613045 2 9 0 -3.555454 -0.924272 1.740458 3 9 0 -6.938809 -0.986713 -1.491113 4 8 0 -0.783510 0.306797 -1.221887 5 7 0 -2.203773 2.004649 0.784466 6 7 0 1.569202 -1.036964 0.238664 7 7 0 -1.994674 2.742588 -0.325341 8 7 0 -3.829694 3.466315 0.764815 9 7 0 8.696816 0.780430 -1.731122 10 6 0 -1.506665 -0.179506 -0.116726 11 6 0 -0.867569 -1.537877 0.290940 12 6 0 -1.387728 0.834059 1.046887 13 6 0 -2.976280 -0.397519 -0.489790 14 6 0 -0.783454 -2.491138 -0.903814 15 6 0 0.498716 -1.349550 0.899587 16 6 0 -3.934629 -0.764326 0.453204 17 6 0 -3.420337 -0.237606 -1.803043 18 6 0 2.669093 -0.932666 1.066649 19 6 0 -5.270066 -0.968420 0.153004 20 6 0 -4.752111 -0.433383 -2.158054 21 6 0 -3.306575 2.438605 1.412936 22 6 0 2.416184 -1.173742 2.389662 23 6 0 -5.651872 -0.795521 -1.168818 24 6 0 3.973879 -0.574163 0.479471 25 6 0 -2.993490 3.608021 -0.292603 26 6 0 5.158061 -0.666412 1.223128 27 6 0 4.034249 -0.131974 -0.848393 28 6 0 6.375315 -0.316872 0.660582 29 6 0 5.247059 0.218575 -1.422312 30 6 0 6.420954 0.127800 -0.666375 31 6 0 7.681614 0.489292 -1.256078 32 1 0 -1.519502 -1.969449 1.057597 33 1 0 -0.343394 1.144267 1.131707 34 1 0 -1.718770 0.407361 1.993552 35 1 0 -0.125087 -2.073251 -1.666102 36 1 0 -1.773497 -2.650978 -1.336813 37 1 0 -0.383538 -3.455393 -0.583219 38 1 0 -1.026497 1.241676 -1.341745 39 1 0 -2.695123 0.039235 -2.559148 40 1 0 -5.980299 -1.248878 0.920537 41 1 0 -5.093718 -0.310260 -3.178580 42 1 0 -3.674616 1.985560 2.323022 43 1 0 3.095474 -1.143392 3.228635 44 1 0 -3.115058 4.364795 -1.054182 45 1 0 5.135332 -1.024992 2.246385 46 1 0 3.117382 -0.064783 -1.421896 47 1 0 7.289528 -0.391456 1.238442 48 1 0 5.290723 0.562955 -2.449440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445001 0.000000 3 F 8.740714 4.679107 0.000000 4 O 4.531301 4.239657 6.295503 0.000000 5 N 4.975461 3.364452 6.045417 2.987524 0.000000 6 N 2.561247 5.341366 8.682218 3.078012 4.876951 7 N 5.885801 4.488811 6.301681 2.864226 1.349054 8 N 7.044972 4.506034 5.880924 4.817548 2.186429 9 N 9.345260 12.848191 15.737000 9.505801 11.253877 10 C 3.802588 2.863800 5.661158 1.407417 2.463461 11 C 2.834463 3.114858 6.351334 2.387160 3.818180 12 C 3.569773 2.876075 6.369550 2.406329 1.450887 13 C 4.990073 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138989 6.363695 2.815957 5.007963 15 C 1.744572 4.162238 7.820734 2.981316 4.308985 16 C 5.225156 1.351436 3.585376 3.725961 3.282197 17 C 6.219562 3.611948 3.610832 2.754446 3.633584 18 C 2.535022 6.260916 9.942678 4.323672 5.696689 19 C 6.536520 2.337062 2.342681 4.862683 4.317411 20 C 7.373668 4.107476 2.352155 4.144160 4.593087 21 C 5.820143 3.387942 5.775762 4.225252 1.341441 22 C 1.715290 6.012001 10.129723 5.047111 5.832909 23 C 7.480426 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642220 11.096854 5.128690 6.701245 25 C 7.009100 4.999081 6.173618 4.079909 2.086751 26 C 4.698521 8.732666 12.401772 6.498269 7.843698 27 C 4.972871 8.058131 11.025047 4.852094 6.792960 28 C 6.073786 10.007759 13.503495 7.428421 8.888507 29 C 6.290299 9.423027 12.245523 6.034544 7.973382 30 C 6.755977 10.316414 13.431515 7.228066 8.945021 31 C 8.189678 11.715335 14.696618 8.467160 10.206909 32 H 2.789426 2.388262 6.068820 3.304395 4.041816 33 H 3.266480 3.868689 7.410787 2.536625 2.078904 34 H 3.217333 2.282697 6.429241 3.350205 2.061176 35 H 4.400416 4.969127 6.902028 2.509079 5.191867 36 H 4.818659 3.953035 5.428999 3.121172 5.134182 37 H 3.891863 4.676228 7.063302 3.836919 5.915731 38 H 5.159604 4.537282 6.320084 0.973348 2.547328 39 H 6.418896 4.489447 4.494680 2.348216 3.909480 40 H 6.953973 2.580216 2.608357 5.832385 4.986592 41 H 8.325981 5.190396 2.590270 4.773604 5.423681 42 H 5.677646 2.969967 5.834123 4.872691 2.128591 43 H 2.451438 6.818909 11.089968 6.079204 6.630697 44 H 7.964974 5.998182 6.591709 4.683117 3.127516 45 H 4.424201 8.706082 12.639431 6.988223 8.073313 46 H 4.904724 7.434106 10.098600 3.923650 6.120888 47 H 6.774718 10.869662 14.500013 8.468455 9.801540 48 H 7.116437 9.900603 12.364519 6.202324 8.288794 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050137 2.253778 0.000000 9 N 7.614845 10.960577 13.052093 0.000000 10 C 3.212864 2.969900 4.411983 10.374911 0.000000 11 C 2.488273 4.469066 5.834439 10.046928 1.555573 12 C 3.591293 2.427730 3.601602 10.460317 1.547726 13 C 4.647682 3.294065 4.151091 11.797866 1.531821 14 C 2.992469 5.403108 6.896024 10.062958 2.546799 15 C 1.296329 4.946013 6.476562 8.869402 2.534452 16 C 5.514755 4.082647 4.243399 12.911660 2.561610 17 C 5.450050 3.619071 4.525538 12.160056 2.551310 18 C 1.380651 6.098840 7.853430 6.862629 4.405063 19 C 6.840148 4.972785 4.702751 14.201486 3.854650 20 C 6.787309 4.587929 4.960006 13.510339 3.842446 21 C 6.101778 2.198885 1.322839 12.518628 3.526195 22 C 2.315790 6.493424 7.948663 7.761830 4.760171 23 C 7.360925 5.157981 5.022202 14.445922 4.320777 24 C 2.460618 6.875477 8.792192 5.387743 5.526985 25 C 6.532709 1.321998 1.355525 12.113128 4.072707 26 C 3.739838 8.073454 9.902990 4.831535 6.815486 27 C 2.842033 6.699597 8.797256 4.832311 5.589214 28 C 4.878039 8.965994 10.884189 3.509086 7.921406 29 C 4.226328 7.747044 9.885281 3.508828 6.890269 30 C 5.071022 8.819082 10.875190 2.595990 7.952589 31 C 6.474973 9.978685 12.060550 1.158044 9.282773 32 H 3.328705 4.933721 5.913564 10.941296 2.140817 33 H 3.035345 2.721093 4.204855 9.489656 2.159667 34 H 3.997058 3.302526 3.914460 11.067828 2.200608 35 H 2.751844 5.337163 7.093678 9.272201 2.809910 36 H 4.032469 5.492045 6.787198 11.025312 2.769113 37 H 3.215196 6.409152 7.848773 10.085272 3.494348 38 H 3.798361 2.055039 4.152653 9.742032 1.936747 39 H 5.212526 3.576121 4.907225 11.446016 2.725015 40 H 7.583194 5.776610 5.184824 15.052146 4.715175 41 H 7.523308 5.202396 5.604519 13.909118 4.717944 42 H 6.401393 3.226317 2.155155 13.074432 3.916618 43 H 3.358684 7.324015 8.676275 7.724981 5.770632 44 H 7.265862 2.101910 2.150981 12.362293 4.910848 45 H 4.092477 8.464361 10.136004 5.635981 7.100370 46 H 2.469707 5.934381 8.093961 5.651557 4.806083 47 H 5.842805 9.922906 11.778956 3.488852 8.902495 48 H 4.861622 7.895544 10.096680 3.487800 7.224769 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059926 0.000000 15 C 1.507533 2.889380 3.861649 2.489867 0.000000 16 C 3.167265 3.064964 1.393635 3.841000 4.494029 17 C 3.548534 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424873 5.880402 4.269853 2.216357 19 C 4.441316 4.372701 2.449605 4.854402 5.829365 20 C 4.723043 4.816340 2.436794 4.643028 6.144893 21 C 4.797920 2.527951 3.431189 6.002985 5.393875 22 C 3.914111 4.506002 6.162178 4.777049 2.434731 23 C 5.056831 5.074230 2.788956 5.162058 6.512679 24 C 4.940031 5.572421 7.019643 5.312296 3.585314 25 C 5.598243 3.473840 4.010427 6.515948 6.180156 26 C 6.159273 6.717873 8.317085 6.569255 4.720259 27 C 5.225176 5.824357 7.024715 5.364605 4.127701 28 C 7.354377 7.857398 9.422430 7.643477 5.971429 29 C 6.588553 7.106065 8.298944 6.631627 5.513346 30 C 7.537473 8.025557 9.413562 7.669335 6.301404 31 C 8.921390 9.363518 10.722142 8.981338 7.721544 32 H 1.095004 2.806624 2.643402 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189650 2.642377 34 H 2.721650 1.089879 2.897611 4.203670 3.033273 35 H 2.160537 4.172173 3.510141 1.090486 2.737816 36 H 2.170088 4.239850 2.691136 1.092347 3.443567 37 H 2.162246 4.697344 4.010192 1.092017 2.722436 38 H 3.227512 2.449939 2.685971 3.766265 3.750240 39 H 3.735001 3.917208 2.133553 3.577345 4.908379 40 H 5.159449 5.044433 3.426071 5.646119 6.479831 41 H 5.604011 5.735713 3.423558 5.339398 6.999064 42 H 4.942012 2.860828 3.752153 6.229937 5.528638 43 H 4.948877 5.363714 7.158855 5.825773 3.494298 44 H 6.457716 4.456934 4.797648 7.243121 7.037778 45 H 6.334164 6.888045 8.583625 6.863334 4.839153 46 H 4.580791 5.215248 6.173512 4.623000 3.727910 47 H 8.291579 8.765463 10.410266 8.612257 6.866432 48 H 7.060294 7.543176 8.550210 6.972236 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767525 0.000000 19 C 1.383896 2.789571 7.991638 0.000000 20 C 2.756169 1.392114 8.106926 2.428071 0.000000 21 C 3.402103 4.185399 6.869788 4.129231 4.805191 22 C 6.652091 7.247075 1.368373 8.007698 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745810 1.475049 9.258107 9.116976 25 C 4.534246 4.153610 7.384459 5.130807 4.785980 26 C 9.125754 9.106618 2.508055 10.487240 10.473691 27 C 8.099200 7.516206 2.484380 9.395356 8.888541 28 C 10.321733 10.101016 3.778912 11.674633 11.479455 29 C 9.422688 8.687739 3.763800 10.700490 10.047375 30 C 10.454063 9.913452 4.266664 11.770854 11.286159 31 C 11.808061 11.139159 5.704594 13.109403 12.500496 32 H 2.765944 3.846519 4.315013 3.985859 4.811410 33 H 4.123113 4.471008 3.659639 5.449165 5.722612 34 H 2.942032 4.210160 4.680616 4.229905 5.209975 35 H 4.551632 3.774522 4.071402 5.567818 4.933612 36 H 3.381436 2.958685 5.335339 4.156507 3.803196 37 H 4.574523 4.589583 4.290079 5.532198 5.540494 38 H 3.962716 2.851585 4.917877 5.012651 4.165619 39 H 3.355049 1.083638 6.547199 3.873173 2.148359 40 H 2.153591 3.872204 8.656403 1.082680 3.413385 41 H 3.839208 2.167391 8.869645 3.400547 1.083203 42 H 3.335521 4.693776 7.094868 3.997554 5.205029 43 H 7.567632 8.282151 2.213682 8.914728 9.544900 44 H 5.408493 4.672909 8.125110 5.877460 5.188544 45 H 9.249196 9.498279 2.735440 10.614035 10.840230 46 H 7.330499 6.551099 2.673395 8.581733 7.912440 47 H 11.257768 11.134429 4.655195 12.619607 12.511555 48 H 9.761872 8.771619 4.633866 10.983993 10.096341 21 22 23 24 25 21 C 0.000000 22 C 6.837618 0.000000 23 C 4.756621 8.826061 0.000000 24 C 7.934301 2.536680 9.768364 0.000000 25 C 2.091511 7.702232 5.217847 8.162780 0.000000 26 C 9.018161 3.022595 11.072160 1.401365 9.328236 27 C 8.099949 3.766752 9.714108 1.400856 7.980324 28 C 10.094438 4.404392 12.174935 2.421961 10.202345 29 C 9.280723 4.948086 10.948943 2.422024 8.981716 30 C 10.212157 5.203034 12.118502 2.791753 10.044072 31 C 11.474482 6.616786 13.395529 4.229700 11.163001 32 H 4.769784 4.230505 4.838544 5.697218 5.924850 33 H 3.245742 3.817183 6.102060 4.692256 3.888669 34 H 2.642762 4.444619 5.188140 5.971774 4.134687 35 H 6.321328 4.869949 5.694316 4.863361 6.510844 36 H 5.984589 5.798472 4.302643 6.375295 6.461720 37 H 6.875172 4.677862 5.930699 5.330842 7.535790 38 H 3.770897 5.622250 5.057091 5.622976 3.251054 39 H 4.680631 7.217167 3.372270 7.354254 4.238217 40 H 4.581352 8.524371 2.163054 9.986763 5.829425 41 H 5.641999 9.388799 2.141532 9.781221 5.300259 42 H 1.081185 6.861740 4.882305 8.273472 3.152428 43 H 7.557360 1.079922 9.796666 2.941687 8.488257 44 H 3.135851 8.551614 5.751298 8.774875 1.080504 45 H 9.162801 2.726980 11.317245 2.161991 9.694792 46 H 7.454558 4.031060 8.803286 2.146684 7.218555 47 H 10.968915 5.068212 13.169587 3.406310 11.139137 48 H 9.609867 5.890332 11.100714 3.406705 9.085844 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792489 4.971252 6.891875 6.215552 7.072673 34 H 7.002667 6.439314 8.235019 7.760576 8.567874 35 H 6.183729 4.662326 7.124153 5.845670 6.978161 36 H 7.651033 6.349319 8.708661 7.584843 8.678716 37 H 6.461472 5.534643 7.555094 6.775377 7.690728 38 H 6.961906 5.267016 7.824654 6.356943 7.560513 39 H 8.745058 6.945533 9.631527 8.025136 9.310923 40 H 11.157683 10.230726 12.393442 11.562695 12.577941 41 H 11.162475 9.422384 12.094541 10.502181 11.793673 42 H 9.287567 8.600490 10.443467 9.835957 10.691505 43 H 2.916134 4.304234 4.246810 5.302413 5.276917 44 H 9.947044 8.448424 10.720336 9.340860 10.442128 45 H 1.084505 3.404044 2.133955 3.875342 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398289 3.329257 0.000000 34 H 9.946558 2.562215 1.782545 0.000000 35 H 8.226745 3.061651 4.269405 4.699610 0.000000 36 H 9.963279 2.502438 4.747913 4.521920 1.777485 37 H 9.003330 2.488116 4.909120 4.831507 1.774753 38 H 8.740973 4.038715 2.567895 3.507069 3.450578 39 H 10.467913 4.300900 4.513772 4.670745 3.444591 40 H 13.942982 4.520699 6.127514 4.696287 6.453975 41 H 12.943894 5.785596 6.577218 6.217411 5.484799 42 H 12.000530 4.678452 3.636488 2.534679 6.707177 43 H 6.618987 5.166602 4.632095 5.206458 5.932547 44 H 11.472942 6.864988 4.778288 5.186482 7.124802 45 H 4.587358 6.825836 5.997051 7.006730 6.639158 46 H 4.600729 5.592524 4.467624 5.939408 3.821935 47 H 2.674336 8.951077 7.786613 9.075117 8.138878 48 H 2.673181 8.067934 6.701181 8.300445 6.074060 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963683 4.801168 0.000000 39 H 3.095277 4.632510 2.390030 0.000000 40 H 4.975811 6.201107 5.988400 4.955787 0.000000 41 H 4.460374 6.230053 4.724907 2.501820 4.297649 42 H 6.205331 6.991524 4.582185 5.346324 4.212449 43 H 6.842734 5.655007 6.600573 8.272125 9.365260 44 H 7.148478 8.296888 3.768110 4.599102 6.604729 45 H 7.950790 6.661188 7.482018 9.248878 11.196662 46 H 5.533203 4.945306 4.345686 5.923628 9.468731 47 H 9.688953 8.460621 8.858937 10.691138 13.301299 48 H 7.840314 7.199107 6.449413 8.003753 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127990 0.000000 43 H 10.431173 7.512962 0.000000 44 H 5.503117 4.168857 9.340950 0.000000 45 H 11.600627 9.310450 2.267125 10.392905 0.000000 46 H 8.400497 8.022440 4.774025 7.655043 4.295394 47 H 13.147679 11.271157 4.702805 11.667624 2.461276 48 H 10.446567 10.255609 6.322285 9.330482 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728918049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3374 2813. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000826 -0.000003182 -0.000002049 2 9 0.000000595 -0.000002413 -0.000000131 3 9 -0.000000348 0.000001261 0.000000594 4 8 -0.000000249 0.000001413 0.000000632 5 7 0.000000033 -0.000001117 0.000003409 6 7 -0.000000149 -0.000000206 -0.000001499 7 7 -0.000000250 0.000000388 0.000004047 8 7 -0.000000067 -0.000001455 0.000005385 9 7 -0.000000715 0.000002698 -0.000001055 10 6 -0.000000191 0.000000036 0.000000156 11 6 0.000000294 -0.000000348 -0.000001542 12 6 0.000000225 -0.000001555 0.000001460 13 6 -0.000000070 0.000000295 0.000000382 14 6 -0.000000024 0.000001082 -0.000002694 15 6 0.000000483 -0.000001066 -0.000001721 16 6 0.000000225 -0.000000820 0.000000027 17 6 -0.000000328 0.000001883 0.000000759 18 6 0.000000330 -0.000001158 -0.000001703 19 6 0.000000106 -0.000000620 0.000000257 20 6 -0.000000516 0.000002248 0.000000663 21 6 0.000000050 -0.000001909 0.000003678 22 6 0.000000558 -0.000002767 -0.000001845 23 6 -0.000000235 0.000001006 0.000000586 24 6 0.000000246 -0.000000318 -0.000001522 25 6 -0.000000335 0.000000113 0.000005115 26 6 0.000000482 -0.000001079 -0.000002013 27 6 -0.000000106 0.000001389 -0.000001213 28 6 0.000000084 -0.000000354 -0.000001925 29 6 -0.000000333 0.000002091 -0.000000929 30 6 -0.000000377 0.000001252 -0.000001331 31 6 -0.000000038 0.000002147 -0.000001178 32 1 0.000000367 -0.000001453 -0.000001845 33 1 0.000000216 -0.000001452 0.000001581 34 1 0.000000448 -0.000002549 0.000001058 35 1 -0.000000284 0.000001971 -0.000002391 36 1 -0.000000154 0.000001476 -0.000002716 37 1 0.000000099 0.000000638 -0.000004041 38 1 -0.000000447 0.000001515 0.000001870 39 1 -0.000000683 0.000002936 0.000000802 40 1 0.000000304 -0.000001604 0.000000055 41 1 -0.000000758 0.000003491 0.000000966 42 1 0.000000463 -0.000003132 0.000003374 43 1 0.000000901 -0.000003754 -0.000001992 44 1 -0.000000615 0.000001059 0.000006228 45 1 0.000000636 -0.000002386 -0.000002336 46 1 -0.000000365 0.000001944 -0.000000773 47 1 0.000000324 -0.000000990 -0.000002129 48 1 -0.000000662 0.000003360 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001708 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 0.000000060 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 16 17 18 108 DE= -9.09D-13 DEPred=-1.47D-11 R= 6.19D-02 Trust test= 6.19D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00112 0.00271 0.00314 0.00458 0.00603 Eigenvalues --- 0.00911 0.00941 0.01342 0.01497 0.01507 Eigenvalues --- 0.01606 0.01851 0.01967 0.02091 0.02115 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02198 Eigenvalues --- 0.02202 0.02214 0.02219 0.02239 0.02251 Eigenvalues --- 0.02273 0.02282 0.02309 0.02311 0.02492 Eigenvalues --- 0.02506 0.02734 0.02801 0.03040 0.04103 Eigenvalues --- 0.04894 0.05163 0.05308 0.05637 0.05709 Eigenvalues --- 0.05753 0.05841 0.06732 0.07050 0.07153 Eigenvalues --- 0.07834 0.08117 0.08820 0.09287 0.12333 Eigenvalues --- 0.14494 0.15069 0.15247 0.15962 0.15995 Eigenvalues --- 0.16000 0.16001 0.16007 0.16009 0.16013 Eigenvalues --- 0.16032 0.16054 0.16105 0.16300 0.17253 Eigenvalues --- 0.17709 0.20231 0.20561 0.21258 0.22065 Eigenvalues --- 0.22528 0.22765 0.23075 0.23733 0.24090 Eigenvalues --- 0.24253 0.24482 0.24920 0.25001 0.25170 Eigenvalues --- 0.25402 0.25910 0.26700 0.26939 0.28037 Eigenvalues --- 0.28690 0.29322 0.30378 0.31056 0.31767 Eigenvalues --- 0.32606 0.33764 0.34058 0.34364 0.34565 Eigenvalues --- 0.34578 0.34734 0.35021 0.35082 0.35186 Eigenvalues --- 0.35464 0.35483 0.35541 0.35621 0.35690 Eigenvalues --- 0.35714 0.35873 0.35929 0.36448 0.36710 Eigenvalues --- 0.37076 0.40165 0.41130 0.42188 0.42833 Eigenvalues --- 0.43128 0.43522 0.44442 0.46022 0.46267 Eigenvalues --- 0.46637 0.46940 0.47297 0.47534 0.47712 Eigenvalues --- 0.48133 0.49576 0.50267 0.51795 0.52244 Eigenvalues --- 0.52979 0.53325 0.55515 0.56540 0.60752 Eigenvalues --- 0.63811 0.66236 1.30738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.52447349D-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: 0.39986 0.60014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64723 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 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1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 0.00000 -0.00000 1.92747 A22 1.89920 0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 0.00000 0.00000 2.18058 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 A44 2.09235 -0.00000 -0.00000 0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 0.00000 2.11466 A50 2.12638 0.00000 -0.00000 0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09165 A54 1.92505 0.00000 0.00000 -0.00000 0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 0.00000 2.13462 A63 2.11793 -0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 -0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 0.00000 2.08683 A76 2.10251 -0.00000 -0.00000 0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 0.00000 -0.00000 2.08719 A79 2.10316 0.00000 -0.00000 0.00000 -0.00000 2.10316 A80 2.09283 0.00000 0.00000 -0.00000 0.00000 2.09283 A81 2.10048 0.00000 -0.00000 -0.00000 -0.00000 2.10048 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D3 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D5 -2.90007 -0.00000 0.00000 -0.00000 0.00000 -2.90007 D6 -0.82120 -0.00000 0.00000 -0.00000 0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 -0.00000 0.00000 1.30089 D8 3.02896 -0.00000 -0.00001 0.00000 -0.00001 3.02896 D9 0.01402 -0.00000 0.00000 -0.00000 0.00000 0.01403 D10 -1.01989 -0.00000 -0.00001 0.00000 -0.00000 -1.01989 D11 1.05745 -0.00000 -0.00001 0.00000 -0.00000 1.05744 D12 3.12681 -0.00000 -0.00001 0.00000 -0.00000 3.12681 D13 1.96647 -0.00000 -0.00002 0.00000 -0.00001 1.96645 D14 -2.23938 -0.00000 -0.00002 0.00000 -0.00001 -2.23940 D15 -0.17002 -0.00000 -0.00002 0.00000 -0.00001 -0.17003 D16 -0.01984 0.00000 -0.00000 0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 -0.00000 0.00000 -0.00000 3.12892 D18 -3.01907 0.00000 0.00001 -0.00000 0.00001 -3.01907 D19 0.12969 0.00000 0.00001 -0.00000 0.00001 0.12970 D20 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D22 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 -0.00000 -0.00000 0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 -0.00000 0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 -0.00000 0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 -0.00000 0.00000 0.01601 D27 -3.13316 0.00000 -0.00000 0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 -0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 -0.00001 0.00000 -0.00000 -0.92873 D31 1.22459 -0.00000 -0.00001 0.00000 -0.00000 1.22458 D32 -3.00909 -0.00000 -0.00000 0.00000 -0.00000 -3.00909 D33 -2.99481 -0.00000 -0.00001 0.00000 -0.00000 -2.99481 D34 -0.84150 -0.00000 -0.00001 0.00000 -0.00000 -0.84150 D35 1.20802 -0.00000 -0.00001 0.00000 -0.00000 1.20802 D36 1.16521 -0.00000 -0.00000 0.00000 -0.00000 1.16521 D37 -2.96466 -0.00000 -0.00000 0.00000 -0.00000 -2.96466 D38 -0.91514 0.00000 -0.00000 0.00000 -0.00000 -0.91515 D39 1.29056 0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 0.00000 0.00000 -0.78987 D41 -2.90113 -0.00000 -0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 0.00000 0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85338 0.00000 -0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 0.00000 -0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25941 -0.00000 -0.00000 0.00000 0.00000 1.25941 D48 -3.04262 -0.00000 -0.00000 0.00000 -0.00000 -3.04262 D49 0.10022 -0.00000 -0.00000 0.00000 -0.00000 0.10022 D50 1.18225 -0.00000 -0.00000 0.00000 -0.00000 1.18225 D51 -1.95809 -0.00000 -0.00000 0.00000 -0.00000 -1.95809 D52 -0.93656 0.00000 -0.00000 0.00000 -0.00000 -0.93657 D53 2.20628 0.00000 -0.00000 0.00000 -0.00000 2.20628 D54 1.10613 0.00000 -0.00000 0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 -0.00000 0.00000 -0.00000 -0.99501 D56 -3.08734 0.00000 -0.00000 0.00000 -0.00000 -3.08734 D57 -1.06298 -0.00000 -0.00000 0.00000 -0.00000 -1.06298 D58 3.11906 -0.00000 -0.00000 0.00000 -0.00000 3.11906 D59 1.02673 0.00000 -0.00000 0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.643238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757807 -1.550709 2.613044 2 9 0 -3.555454 -0.924280 1.740455 3 9 0 -6.938806 -0.986708 -1.491121 4 8 0 -0.783508 0.306806 -1.221881 5 7 0 -2.203777 2.004647 0.784477 6 7 0 1.569203 -1.036963 0.238663 7 7 0 -1.994673 2.742595 -0.325323 8 7 0 -3.829707 3.466303 0.764820 9 7 0 8.696818 0.780419 -1.731131 10 6 0 -1.506664 -0.179502 -0.116723 11 6 0 -0.867568 -1.537874 0.290939 12 6 0 -1.387730 0.834058 1.046895 13 6 0 -2.976279 -0.397515 -0.489790 14 6 0 -0.783454 -2.491133 -0.903817 15 6 0 0.498718 -1.349549 0.899586 16 6 0 -3.934628 -0.764328 0.453201 17 6 0 -3.420334 -0.237596 -1.803043 18 6 0 2.669094 -0.932665 1.066648 19 6 0 -5.270065 -0.968422 0.152997 20 6 0 -4.752107 -0.433372 -2.158057 21 6 0 -3.306587 2.438593 1.412940 22 6 0 2.416185 -1.173743 2.389661 23 6 0 -5.651869 -0.795516 -1.168824 24 6 0 3.973881 -0.574164 0.479469 25 6 0 -2.993494 3.608021 -0.292589 26 6 0 5.158059 -0.666380 1.223136 27 6 0 4.034255 -0.132010 -0.848407 28 6 0 6.375313 -0.316843 0.660588 29 6 0 5.247065 0.218536 -1.422328 30 6 0 6.420955 0.127794 -0.666380 31 6 0 7.681616 0.489282 -1.256084 32 1 0 -1.519501 -1.969449 1.057595 33 1 0 -0.343397 1.144267 1.131718 34 1 0 -1.718774 0.407355 1.993558 35 1 0 -0.125088 -2.073243 -1.666106 36 1 0 -1.773497 -2.650972 -1.336816 37 1 0 -0.383537 -3.455388 -0.583226 38 1 0 -1.026494 1.241685 -1.341735 39 1 0 -2.695119 0.039251 -2.559146 40 1 0 -5.980299 -1.248884 0.920528 41 1 0 -5.093713 -0.310243 -3.178583 42 1 0 -3.674633 1.985540 2.323020 43 1 0 3.095474 -1.143396 3.228634 44 1 0 -3.115061 4.364799 -1.054165 45 1 0 5.135327 -1.024930 2.246403 46 1 0 3.117391 -0.064844 -1.421917 47 1 0 7.289523 -0.391401 1.238457 48 1 0 5.290733 0.562888 -2.449465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445003 0.000000 3 F 8.740716 4.679107 0.000000 4 O 4.531298 4.239657 6.295503 0.000000 5 N 4.975459 3.364452 6.045416 2.987524 0.000000 6 N 2.561247 5.341366 8.682217 3.078011 4.876955 7 N 5.885796 4.488813 6.301685 2.864228 1.349055 8 N 7.044971 4.506029 5.880908 4.817544 2.186429 9 N 9.345261 12.848194 15.736997 9.505800 11.253888 10 C 3.802586 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351334 2.387160 3.818179 12 C 3.569771 2.876074 6.369549 2.406329 1.450888 13 C 4.990073 2.363666 4.129338 2.416664 2.826818 14 C 3.953251 4.138984 6.363692 2.815959 5.007963 15 C 1.744572 4.162238 7.820734 2.981314 4.308986 16 C 5.225157 1.351436 3.585376 3.725961 3.282197 17 C 6.219562 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260918 9.942678 4.323669 5.696692 19 C 6.536522 2.337062 2.342682 4.862683 4.317410 20 C 7.373669 4.107476 2.352155 4.144160 4.593085 21 C 5.820144 3.387936 5.775748 4.225248 1.341441 22 C 1.715290 6.012003 10.129724 5.047107 5.832909 23 C 7.480427 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642222 11.096853 5.128688 6.701250 25 C 7.009098 4.999081 6.173613 4.079907 2.086751 26 C 4.698521 8.732665 12.401771 6.498262 7.843687 27 C 4.972872 8.058137 11.025046 4.852100 6.792985 28 C 6.073786 10.007758 13.503493 7.428414 8.888500 29 C 6.290301 9.423034 12.245521 6.034549 7.973407 30 C 6.755978 10.316417 13.431513 7.228065 8.945031 31 C 8.189679 11.715338 14.696616 8.467160 10.206920 32 H 2.789426 2.388259 6.068822 3.304395 4.041815 33 H 3.266476 3.868689 7.410786 2.536625 2.078904 34 H 3.217332 2.282697 6.429241 3.350205 2.061176 35 H 4.400417 4.969123 6.902023 2.509080 5.191868 36 H 4.818659 3.953028 5.428996 3.121175 5.134181 37 H 3.891865 4.676223 7.063300 3.836921 5.915731 38 H 5.159600 4.537282 6.320085 0.973348 2.547329 39 H 6.418895 4.489447 4.494680 2.348217 3.909478 40 H 6.953975 2.580216 2.608357 5.832385 4.986591 41 H 8.325982 5.190396 2.590270 4.773604 5.423679 42 H 5.677649 2.969955 5.834102 4.872687 2.128591 43 H 2.451437 6.818911 11.089969 6.079200 6.630697 44 H 7.964970 5.998183 6.591706 4.683116 3.127516 45 H 4.424200 8.706078 12.639431 6.988213 8.073290 46 H 4.904726 7.434116 10.098599 3.923665 6.120931 47 H 6.774717 10.869659 14.500011 8.468446 9.801524 48 H 7.116439 9.900612 12.364517 6.202333 8.288831 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960584 13.052110 0.000000 10 C 3.212865 2.969902 4.411978 10.374912 0.000000 11 C 2.488273 4.469067 5.834434 10.046927 1.555573 12 C 3.591297 2.427730 3.601601 10.460326 1.547726 13 C 4.647682 3.294069 4.151082 11.797866 1.531821 14 C 2.992468 5.403111 6.896017 10.062954 2.546799 15 C 1.296329 4.946013 6.476562 8.869402 2.534452 16 C 5.514755 4.082651 4.243390 12.911661 2.561610 17 C 5.450049 3.619074 4.525525 12.160053 2.551310 18 C 1.380651 6.098840 7.853435 6.862629 4.405063 19 C 6.840148 4.972789 4.702738 14.201486 3.854650 20 C 6.787308 4.587932 4.959990 13.510334 3.842446 21 C 6.101782 2.198885 1.322839 12.518645 3.526190 22 C 2.315790 6.493420 7.948666 7.761832 4.760170 23 C 7.360924 5.157985 5.022187 14.445919 4.320777 24 C 2.460618 6.875479 8.792200 5.387744 5.526986 25 C 6.532711 1.321998 1.355525 12.113139 4.072705 26 C 3.739840 8.073438 9.902982 4.831536 6.815483 27 C 2.842031 6.699622 8.797286 4.832311 5.589221 28 C 4.878041 8.965982 10.884185 3.509087 7.921403 29 C 4.226326 7.747068 9.885312 3.508827 6.890275 30 C 5.071021 8.819087 10.875204 2.595990 7.952591 31 C 6.474973 9.978692 12.060566 1.158044 9.282775 32 H 3.328705 4.933721 5.913558 10.941295 2.140817 33 H 3.035351 2.721090 4.204857 9.489667 2.159667 34 H 3.997062 3.302526 3.914460 11.067838 2.200609 35 H 2.751844 5.337166 7.093671 9.272198 2.809910 36 H 4.032469 5.492048 6.787188 11.025309 2.769113 37 H 3.215194 6.409155 7.848766 10.085266 3.494348 38 H 3.798360 2.055041 4.152650 9.742033 1.936747 39 H 5.212525 3.576124 4.907212 11.446011 2.725015 40 H 7.583194 5.776613 5.184812 15.052147 4.715175 41 H 7.523306 5.202399 5.604502 13.909112 4.717944 42 H 6.401398 3.226317 2.155155 13.074451 3.916612 43 H 3.358685 7.324011 8.676280 7.724984 5.770631 44 H 7.265863 2.101910 2.150981 12.362303 4.910846 45 H 4.092481 8.464332 10.135980 5.635981 7.100363 46 H 2.469702 5.934427 8.094009 5.651557 4.806096 47 H 5.842807 9.922884 11.778942 3.488853 8.902489 48 H 4.861618 7.895583 10.096725 3.487799 7.224779 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059924 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840996 4.494029 17 C 3.548534 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424876 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854398 5.829366 20 C 4.723044 4.816339 2.436794 4.643027 6.144893 21 C 4.797915 2.527950 3.431179 6.002979 5.393876 22 C 3.914111 4.506002 6.162178 4.777050 2.434731 23 C 5.056831 5.074229 2.788956 5.162055 6.512679 24 C 4.940031 5.572426 7.019643 5.312295 3.585314 25 C 5.598241 3.473840 4.010424 6.515946 6.180156 26 C 6.159276 6.717866 8.317082 6.569264 4.720261 27 C 5.225173 5.824377 7.024719 5.364592 4.127699 28 C 7.354379 7.857394 9.422427 7.643483 5.971430 29 C 6.588550 7.106084 8.298947 6.631615 5.513345 30 C 7.537472 8.025565 9.413562 7.669333 6.301404 31 C 8.921390 9.363526 10.722142 8.981335 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721650 1.089879 2.897611 4.203669 3.033275 35 H 2.160537 4.172174 3.510138 1.090486 2.737817 36 H 2.170087 4.239850 2.691134 1.092347 3.443567 37 H 2.162246 4.697345 4.010191 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766267 3.750238 39 H 3.735003 3.917208 2.133553 3.577348 4.908379 40 H 5.159449 5.044433 3.426071 5.646115 6.479832 41 H 5.604012 5.735712 3.423558 5.339398 6.999064 42 H 4.942005 2.860827 3.752139 6.229927 5.528639 43 H 4.948876 5.363714 7.158855 5.825773 3.494297 44 H 6.457715 4.456933 4.797647 7.243120 7.037777 45 H 6.334169 6.888028 8.583621 6.863352 4.839157 46 H 4.580785 5.215282 6.173519 4.622975 3.727907 47 H 8.291581 8.765453 10.410262 8.612268 6.866434 48 H 7.060289 7.543204 8.550215 6.972217 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383896 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402093 4.185387 6.869794 4.129218 4.805177 22 C 6.652092 7.247074 1.368373 8.007700 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745808 1.475049 9.258107 9.116974 25 C 4.534244 4.153604 7.384461 5.130804 4.785974 26 C 9.125752 9.106615 2.508055 10.487239 10.473688 27 C 8.099204 7.516207 2.484381 9.395358 8.888540 28 C 10.321731 10.101012 3.778912 11.674631 11.479451 29 C 9.422692 8.687738 3.763801 10.700492 10.047373 30 C 10.454064 9.913450 4.266664 11.770855 11.286156 31 C 11.808062 11.139156 5.704594 13.109403 12.500492 32 H 2.765944 3.846522 4.315013 3.985860 4.811412 33 H 4.123113 4.471007 3.659643 5.449165 5.722612 34 H 2.942032 4.210160 4.680620 4.229905 5.209975 35 H 4.551627 3.774519 4.071403 5.567814 4.933608 36 H 3.381430 2.958686 5.335339 4.156501 3.803196 37 H 4.574520 4.589584 4.290078 5.532195 5.540494 38 H 3.962717 2.851586 4.917874 5.012652 4.165619 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400547 1.083203 42 H 3.335505 4.693761 7.094877 3.997535 5.205010 43 H 7.567633 8.282150 2.213683 8.914730 9.544899 44 H 5.408492 4.672905 8.125111 5.877459 5.188540 45 H 9.249193 9.498276 2.735441 10.614034 10.840228 46 H 7.330506 6.551102 2.673395 8.581737 7.912440 47 H 11.257765 11.134424 4.655195 12.619604 12.511551 48 H 9.761878 8.771620 4.633866 10.983996 10.096340 21 22 23 24 25 21 C 0.000000 22 C 6.837622 0.000000 23 C 4.756607 8.826062 0.000000 24 C 7.934311 2.536680 9.768364 0.000000 25 C 2.091511 7.702231 5.217842 8.162785 0.000000 26 C 9.018155 3.022593 11.072159 1.401365 9.328223 27 C 8.099978 3.766755 9.714109 1.400856 7.980352 28 C 10.094436 4.404392 12.174933 2.421961 10.202335 29 C 9.280752 4.948088 10.948942 2.422024 8.981744 30 C 10.212172 5.203035 12.118500 2.791754 10.044081 31 C 11.474498 6.616787 13.395527 4.229700 11.163012 32 H 4.769777 4.230505 4.838546 5.697218 5.924848 33 H 3.245745 3.817182 6.102059 4.692262 3.888669 34 H 2.642763 4.444620 5.188140 5.971780 4.134688 35 H 6.321323 4.869951 5.694312 4.863361 6.510842 36 H 5.984579 5.798472 4.302640 6.375294 6.461717 37 H 6.875166 4.677863 5.930698 5.330840 7.535787 38 H 3.770894 5.622246 5.057092 5.622974 3.251052 39 H 4.680620 7.217165 3.372270 7.354251 4.238211 40 H 4.581341 8.524373 2.163054 9.986764 5.829423 41 H 5.641985 9.388798 2.141532 9.781219 5.300252 42 H 1.081185 6.861747 4.882285 8.273484 3.152428 43 H 7.557366 1.079922 9.796667 2.941689 8.488257 44 H 3.135850 8.551612 5.751295 8.774878 1.080504 45 H 9.162782 2.726977 11.317244 2.161991 9.694764 46 H 7.454603 4.031064 8.803287 2.146684 7.218603 47 H 10.968904 5.068210 13.169584 3.406310 11.139116 48 H 9.609909 5.890336 11.100714 3.406705 9.085888 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152498 8.075692 7.531514 8.391744 33 H 5.792479 4.971279 6.891870 6.215577 7.072683 34 H 7.002663 6.439333 8.235017 7.760595 8.567883 35 H 6.183739 4.662312 7.124160 5.845657 6.978159 36 H 7.651041 6.349307 8.708667 7.584832 8.678714 37 H 6.461485 5.534622 7.555103 6.775358 7.690723 38 H 6.961894 5.267029 7.824644 6.356955 7.560514 39 H 8.745054 6.945533 9.631522 8.025134 9.310919 40 H 11.157683 10.230729 12.393442 11.562698 12.577942 41 H 11.162472 9.422382 12.094537 10.502177 11.793669 42 H 9.287566 8.600518 10.443470 9.835987 10.691522 43 H 2.916131 4.304239 4.246809 5.302419 5.276920 44 H 9.947028 8.448452 10.720323 9.340888 10.442136 45 H 1.084505 3.404044 2.133955 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398300 3.329255 0.000000 34 H 9.946568 2.562212 1.782545 0.000000 35 H 8.226742 3.061651 4.269408 4.699610 0.000000 36 H 9.963277 2.502437 4.747914 4.521919 1.777485 37 H 9.003324 2.488116 4.909121 4.831507 1.774753 38 H 8.740974 4.038715 2.567894 3.507069 3.450579 39 H 10.467909 4.300903 4.513772 4.670746 3.444591 40 H 13.942983 4.520699 6.127514 4.696287 6.453970 41 H 12.943889 5.785599 6.577218 6.217411 5.484796 42 H 12.000549 4.678443 3.636492 2.534680 6.707169 43 H 6.618990 5.166602 4.632094 5.206460 5.932548 44 H 11.472952 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825842 5.997029 7.006716 6.639176 46 H 4.600729 5.592519 4.467668 5.939438 3.821906 47 H 2.674336 8.951081 7.786600 9.075108 8.138890 48 H 2.673181 8.067929 6.701216 8.300471 6.074040 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801169 0.000000 39 H 3.095282 4.632513 2.390031 0.000000 40 H 4.975804 6.201103 5.988400 4.955787 0.000000 41 H 4.460375 6.230054 4.724908 2.501819 4.297649 42 H 6.205317 6.991515 4.582181 5.346311 4.212431 43 H 6.842734 5.655007 6.600569 8.272124 9.365262 44 H 7.148477 8.296887 3.768109 4.599097 6.604728 45 H 7.950807 6.661215 7.482000 9.248874 11.196662 46 H 5.533180 4.945269 4.345714 5.923630 9.468735 47 H 9.688964 8.460637 8.858922 10.691133 13.301297 48 H 7.840295 7.199078 6.449433 8.003752 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127972 0.000000 43 H 10.431173 7.512971 0.000000 44 H 5.503111 4.168857 9.340949 0.000000 45 H 11.600625 9.310435 2.267115 10.392874 0.000000 46 H 8.400495 8.022482 4.774032 7.655092 4.295394 47 H 13.147674 11.271151 4.702802 11.667601 2.461275 48 H 10.446563 10.255649 6.322292 9.330528 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730619740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000749 -0.000003154 -0.000002035 2 9 0.000000540 -0.000002416 -0.000000111 3 9 -0.000000271 0.000001276 0.000000624 4 8 -0.000000306 0.000001409 0.000000646 5 7 0.000000132 -0.000001108 0.000003100 6 7 0.000000139 -0.000000180 -0.000001522 7 7 -0.000000372 0.000000264 0.000003938 8 7 -0.000000086 -0.000001240 0.000005306 9 7 -0.000000465 0.000002761 -0.000001100 10 6 0.000000001 0.000000043 0.000000231 11 6 0.000000251 -0.000000433 -0.000001561 12 6 0.000000196 -0.000001448 0.000001474 13 6 -0.000000007 0.000000346 0.000000360 14 6 -0.000000033 0.000001033 -0.000002724 15 6 0.000000268 -0.000001115 -0.000001611 16 6 0.000000090 -0.000000892 0.000000182 17 6 -0.000000471 0.000001910 0.000000578 18 6 0.000000400 -0.000001121 -0.000001668 19 6 0.000000076 -0.000000600 0.000000193 20 6 -0.000000538 0.000002234 0.000000762 21 6 0.000000075 -0.000001970 0.000003887 22 6 0.000000656 -0.000002753 -0.000001978 23 6 -0.000000212 0.000001005 0.000000509 24 6 0.000000146 -0.000000330 -0.000001557 25 6 -0.000000247 0.000000047 0.000005234 26 6 0.000000366 -0.000001151 -0.000002025 27 6 -0.000000144 0.000001385 -0.000001076 28 6 0.000000189 -0.000000352 -0.000002036 29 6 -0.000000254 0.000002151 -0.000000832 30 6 -0.000000090 0.000001312 -0.000001393 31 6 -0.000000614 0.000002014 -0.000001049 32 1 0.000000387 -0.000001438 -0.000001891 33 1 0.000000193 -0.000001442 0.000001585 34 1 0.000000447 -0.000002585 0.000001061 35 1 -0.000000262 0.000002000 -0.000002398 36 1 -0.000000154 0.000001479 -0.000002710 37 1 0.000000104 0.000000657 -0.000004025 38 1 -0.000000446 0.000001532 0.000001887 39 1 -0.000000635 0.000002909 0.000000819 40 1 0.000000323 -0.000001593 0.000000059 41 1 -0.000000746 0.000003476 0.000000995 42 1 0.000000428 -0.000003142 0.000003467 43 1 0.000000893 -0.000003742 -0.000002035 44 1 -0.000000610 0.000001036 0.000006219 45 1 0.000000639 -0.000002447 -0.000002390 46 1 -0.000000359 0.000002004 -0.000000741 47 1 0.000000314 -0.000001049 -0.000002167 48 1 -0.000000680 0.000003418 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000075 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 16 17 18 109 DE= -2.09D-11 DEPred=-1.64D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00243 0.00391 0.00531 0.00597 Eigenvalues --- 0.00938 0.00969 0.01315 0.01487 0.01508 Eigenvalues --- 0.01605 0.01852 0.01968 0.02091 0.02115 Eigenvalues --- 0.02149 0.02155 0.02187 0.02191 0.02197 Eigenvalues --- 0.02203 0.02215 0.02219 0.02238 0.02246 Eigenvalues --- 0.02272 0.02283 0.02309 0.02311 0.02476 Eigenvalues --- 0.02503 0.02771 0.02809 0.03061 0.04104 Eigenvalues --- 0.04884 0.05121 0.05303 0.05635 0.05704 Eigenvalues --- 0.05744 0.05870 0.06689 0.06858 0.07007 Eigenvalues --- 0.07827 0.08000 0.08739 0.09245 0.12275 Eigenvalues --- 0.14252 0.14910 0.15215 0.15961 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16014 Eigenvalues --- 0.16037 0.16055 0.16107 0.16301 0.17254 Eigenvalues --- 0.17709 0.20203 0.20603 0.20884 0.22057 Eigenvalues --- 0.22480 0.22760 0.23084 0.23777 0.24078 Eigenvalues --- 0.24243 0.24456 0.24924 0.24998 0.25175 Eigenvalues --- 0.25406 0.25881 0.26674 0.26923 0.27969 Eigenvalues --- 0.28652 0.29310 0.30306 0.30997 0.31649 Eigenvalues --- 0.32548 0.33669 0.34055 0.34341 0.34565 Eigenvalues --- 0.34576 0.34680 0.35020 0.35089 0.35148 Eigenvalues --- 0.35462 0.35483 0.35537 0.35621 0.35669 Eigenvalues --- 0.35707 0.35868 0.35932 0.36429 0.36685 Eigenvalues --- 0.37085 0.40138 0.40914 0.42196 0.42695 Eigenvalues --- 0.42842 0.43379 0.44460 0.46035 0.46182 Eigenvalues --- 0.46604 0.46849 0.47284 0.47538 0.47684 Eigenvalues --- 0.48133 0.49556 0.50033 0.51671 0.52184 Eigenvalues --- 0.52985 0.53291 0.55513 0.56532 0.60661 Eigenvalues --- 0.63669 0.66177 1.30641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.48180377D-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: 0.09280 0.90720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 -0.00000 0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 -0.00000 2.21848 A57 1.92125 0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 -0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 -0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 0.00000 -0.00000 2.10571 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.982532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550708 2.613050 2 9 0 -3.555455 -0.924277 1.740457 3 9 0 -6.938803 -0.986707 -1.491122 4 8 0 -0.783505 0.306803 -1.221876 5 7 0 -2.203777 2.004650 0.784474 6 7 0 1.569204 -1.036961 0.238667 7 7 0 -1.994664 2.742599 -0.325324 8 7 0 -3.829719 3.466292 0.764793 9 7 0 8.696815 0.780422 -1.731137 10 6 0 -1.506663 -0.179502 -0.116719 11 6 0 -0.867568 -1.537873 0.290948 12 6 0 -1.387731 0.834062 1.046897 13 6 0 -2.976277 -0.397515 -0.489787 14 6 0 -0.783456 -2.491136 -0.903804 15 6 0 0.498719 -1.349547 0.899592 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420330 -0.237596 -1.803040 18 6 0 2.669096 -0.932665 1.066650 19 6 0 -5.270064 -0.968421 0.152998 20 6 0 -4.752103 -0.433372 -2.158056 21 6 0 -3.306601 2.438586 1.412920 22 6 0 2.416190 -1.173743 2.389664 23 6 0 -5.651867 -0.795515 -1.168824 24 6 0 3.973882 -0.574164 0.479469 25 6 0 -2.993493 3.608017 -0.292604 26 6 0 5.158065 -0.666409 1.223125 27 6 0 4.034250 -0.131980 -0.848397 28 6 0 6.375318 -0.316871 0.660576 29 6 0 5.247059 0.218567 -1.422319 30 6 0 6.420955 0.127796 -0.666382 31 6 0 7.681614 0.489285 -1.256088 32 1 0 -1.519500 -1.969444 1.057607 33 1 0 -0.343399 1.144271 1.131722 34 1 0 -1.718778 0.407361 1.993560 35 1 0 -0.125090 -2.073251 -1.666095 36 1 0 -1.773500 -2.650974 -1.336802 37 1 0 -0.383541 -3.455391 -0.583210 38 1 0 -1.026488 1.241683 -1.341731 39 1 0 -2.695115 0.039250 -2.559143 40 1 0 -5.980298 -1.248882 0.920529 41 1 0 -5.093708 -0.310243 -3.178582 42 1 0 -3.674656 1.985530 2.322994 43 1 0 3.095481 -1.143395 3.228636 44 1 0 -3.115055 4.364795 -1.054181 45 1 0 5.135337 -1.024985 2.246384 46 1 0 3.117382 -0.064791 -1.421899 47 1 0 7.289531 -0.391453 1.238436 48 1 0 5.290723 0.562943 -2.449448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740721 4.679108 0.000000 4 O 4.531298 4.239656 6.295503 0.000000 5 N 4.975467 3.364454 6.045413 2.987523 0.000000 6 N 2.561247 5.341366 8.682216 3.078007 4.876955 7 N 5.885801 4.488820 6.301692 2.864230 1.349055 8 N 7.044983 4.506023 5.880881 4.817535 2.186429 9 N 9.345260 12.848194 15.736992 9.505795 11.253886 10 C 3.802589 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569778 2.876075 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138978 6.363689 2.815960 5.007962 15 C 1.744572 4.162239 7.820736 2.981313 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219565 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260921 9.942678 4.323667 5.696695 19 C 6.536528 2.337062 2.342681 4.862683 4.317409 20 C 7.373673 4.107476 2.352155 4.144160 4.593081 21 C 5.820157 3.387928 5.775723 4.225241 1.341441 22 C 1.715290 6.012008 10.129727 5.047107 5.832916 23 C 7.480432 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642224 11.096851 5.128685 6.701252 25 C 7.009105 4.999083 6.173606 4.079902 2.086752 26 C 4.698521 8.732671 12.401771 6.498263 7.843704 27 C 4.972871 8.058134 11.025042 4.852090 6.792970 28 C 6.073786 10.007763 13.503492 7.428414 8.888514 29 C 6.290300 9.423030 12.245516 6.034540 7.973393 30 C 6.755977 10.316418 13.431509 7.228060 8.945030 31 C 8.189678 11.715339 14.696612 8.467155 10.206919 32 H 2.789425 2.388257 6.068825 3.304396 4.041814 33 H 3.266482 3.868689 7.410785 2.536626 2.078904 34 H 3.217343 2.282697 6.429238 3.350206 2.061176 35 H 4.400415 4.969119 6.902019 2.509083 5.191869 36 H 4.818657 3.953020 5.428992 3.121177 5.134178 37 H 3.891861 4.676217 7.063297 3.836922 5.915730 38 H 5.159599 4.537284 6.320088 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348216 3.909473 40 H 6.953981 2.580217 2.608357 5.832385 4.986591 41 H 8.325986 5.190396 2.590270 4.773604 5.423674 42 H 5.677666 2.969939 5.834066 4.872678 2.128590 43 H 2.451438 6.818918 11.089974 6.079200 6.630706 44 H 7.964976 5.998186 6.591702 4.683112 3.127517 45 H 4.424201 8.706088 12.639433 6.988217 8.073318 46 H 4.904726 7.434109 10.098593 3.923648 6.120899 47 H 6.774717 10.869667 14.500011 8.468448 9.801546 48 H 7.116438 9.900606 12.364510 6.202321 8.288806 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960573 13.052112 0.000000 10 C 3.212863 2.969905 4.411969 10.374910 0.000000 11 C 2.488273 4.469069 5.834427 10.046927 1.555573 12 C 3.591298 2.427730 3.601601 10.460326 1.547726 13 C 4.647680 3.294075 4.151065 11.797862 1.531821 14 C 2.992469 5.403114 6.896005 10.062957 2.546798 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514754 4.082658 4.243376 12.911659 2.561610 17 C 5.450046 3.619079 4.525501 12.160047 2.551310 18 C 1.380651 6.098837 7.853442 6.862629 4.405063 19 C 6.840147 4.972797 4.702719 14.201483 3.854650 20 C 6.787306 4.587938 4.959962 13.510328 3.842446 21 C 6.101784 2.198885 1.322838 12.518650 3.526181 22 C 2.315790 6.493422 7.948680 7.761831 4.760172 23 C 7.360923 5.157992 5.022161 14.445915 4.320777 24 C 2.460619 6.875474 8.792206 5.387743 5.526985 25 C 6.532707 1.321998 1.355526 12.113132 4.072701 26 C 3.739838 8.073447 9.903007 4.831536 6.815486 27 C 2.842033 6.699598 8.797270 4.832310 5.589215 28 C 4.878039 8.965988 10.884207 3.509087 7.921406 29 C 4.226328 7.747044 9.885297 3.508827 6.890269 30 C 5.071022 8.819079 10.875208 2.595990 7.952589 31 C 6.474974 9.978682 12.060569 1.158044 9.282773 32 H 3.328705 4.933724 5.913551 10.941295 2.140817 33 H 3.035353 2.721087 4.204861 9.489669 2.159667 34 H 3.997066 3.302526 3.914461 11.067841 2.200609 35 H 2.751844 5.337170 7.093661 9.272200 2.809910 36 H 4.032470 5.492052 6.787171 11.025311 2.769112 37 H 3.215198 6.409158 7.848755 10.085272 3.494348 38 H 3.798354 2.055041 4.152642 9.742024 1.936747 39 H 5.212522 3.576126 4.907188 11.446004 2.725015 40 H 7.583194 5.776622 5.184796 15.052145 4.715175 41 H 7.523304 5.202404 5.604471 13.909104 4.717944 42 H 6.401401 3.226317 2.155155 13.074463 3.916601 43 H 3.358685 7.324013 8.676298 7.724982 5.770634 44 H 7.265858 2.101910 2.150981 12.362292 4.910844 45 H 4.092478 8.464353 10.136020 5.635982 7.100370 46 H 2.469707 5.934386 8.093973 5.651556 4.806084 47 H 5.842805 9.922898 11.778976 3.488853 8.902494 48 H 4.861621 7.895547 10.096695 3.487798 7.224770 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.840991 4.494030 17 C 3.548536 3.660881 1.395490 3.583319 4.888723 18 C 3.670965 4.424880 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854394 5.829367 20 C 4.723045 4.816338 2.436794 4.643027 6.144894 21 C 4.797909 2.527950 3.431163 6.002968 5.393878 22 C 3.914111 4.506009 6.162180 4.777048 2.434731 23 C 5.056832 5.074228 2.788956 5.162053 6.512680 24 C 4.940031 5.572429 7.019641 5.312296 3.585314 25 C 5.598238 3.473840 4.010419 6.515941 6.180155 26 C 6.159273 6.717880 8.317084 6.569256 4.720260 27 C 5.225176 5.824367 7.024713 5.364604 4.127701 28 C 7.354377 7.857405 9.422428 7.643478 5.971428 29 C 6.588553 7.106075 8.298941 6.631626 5.513346 30 C 7.537472 8.025566 9.413559 7.669335 6.301404 31 C 8.921390 9.363527 10.722139 8.981338 7.721544 32 H 1.095004 2.806621 2.643405 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189654 2.642380 34 H 2.721651 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172176 3.510136 1.090486 2.737816 36 H 2.170088 4.239848 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722437 38 H 3.227511 2.449938 2.685974 3.766269 3.750235 39 H 3.735006 3.917206 2.133553 3.577351 4.908379 40 H 5.159448 5.044432 3.426071 5.646110 6.479833 41 H 5.604014 5.735710 3.423558 5.339399 6.999064 42 H 4.941996 2.860827 3.752117 6.229912 5.528641 43 H 4.948876 5.363722 7.158858 5.825772 3.494297 44 H 6.457713 4.456933 4.797644 7.243117 7.037776 45 H 6.334165 6.888050 8.583625 6.863337 4.839154 46 H 4.580791 5.215260 6.173509 4.622998 3.727911 47 H 8.291579 8.765470 10.410264 8.612258 6.866432 48 H 7.060293 7.543188 8.550207 6.972235 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402077 4.185365 6.869803 4.129199 4.805152 22 C 6.652096 7.247076 1.368373 8.007704 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745805 1.475049 9.258107 9.116972 25 C 4.534243 4.153594 7.384462 5.130801 4.785963 26 C 9.125756 9.106614 2.508055 10.487242 10.473687 27 C 8.099200 7.516200 2.484381 9.395354 8.888535 28 C 10.321734 10.101010 3.778912 11.674633 11.479449 29 C 9.422687 8.687732 3.763801 10.700488 10.047367 30 C 10.454063 9.913445 4.266664 11.770853 11.286152 31 C 11.808060 11.139151 5.704594 13.109401 12.500487 32 H 2.765945 3.846525 4.315012 3.985862 4.811416 33 H 4.123113 4.471006 3.659648 5.449165 5.722611 34 H 2.942031 4.210158 4.680627 4.229903 5.209973 35 H 4.551624 3.774519 4.071402 5.567809 4.933607 36 H 3.381423 2.958686 5.335339 4.156494 3.803195 37 H 4.574515 4.589584 4.290080 5.532190 5.540494 38 H 3.962719 2.851588 4.917869 5.012655 4.165622 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335479 4.693734 7.094890 3.997503 5.204977 43 H 7.567638 8.282152 2.213683 8.914735 9.544902 44 H 5.408493 4.672899 8.125110 5.877460 5.188533 45 H 9.249199 9.498276 2.735440 10.614039 10.840229 46 H 7.330498 6.551093 2.673396 8.581731 7.912432 47 H 11.257769 11.134424 4.655195 12.619607 12.511550 48 H 9.761871 8.771611 4.633866 10.983989 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756583 8.826065 0.000000 24 C 7.934319 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217835 8.162784 0.000000 26 C 9.018180 3.022595 11.072159 1.401365 9.328239 27 C 8.099966 3.766753 9.714104 1.400856 7.980329 28 C 10.094459 4.404392 12.174932 2.421961 10.202348 29 C 9.280742 4.948087 10.948937 2.422024 8.981722 30 C 10.212178 5.203034 12.118497 2.791753 10.044076 31 C 11.474504 6.616786 13.395523 4.229700 11.163006 32 H 4.769770 4.230504 4.838549 5.697218 5.924845 33 H 3.245750 3.817189 6.102058 4.692266 3.888669 34 H 2.642764 4.444631 5.188138 5.971787 4.134688 35 H 6.321314 4.869949 5.694308 4.863361 6.510838 36 H 5.984562 5.798471 4.302636 6.375295 6.461710 37 H 6.875156 4.677862 5.930695 5.330843 7.535783 38 H 3.770887 5.622244 5.057094 5.622968 3.251047 39 H 4.680599 7.217166 3.372270 7.354248 4.238198 40 H 4.581324 8.524378 2.163054 9.986765 5.829422 41 H 5.641959 9.388800 2.141532 9.781216 5.300239 42 H 1.081185 6.861768 4.882250 8.273497 3.152428 43 H 7.557385 1.079922 9.796671 2.941688 8.488266 44 H 3.135850 8.551616 5.751292 8.774874 1.080504 45 H 9.162821 2.726980 11.317246 2.161991 9.694794 46 H 7.454573 4.031062 8.803280 2.146684 7.218561 47 H 10.968937 5.068211 13.169584 3.406310 11.139139 48 H 9.609885 5.890333 11.100706 3.406705 9.085850 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531517 8.391744 33 H 5.792496 4.971267 6.891884 6.215567 7.072685 34 H 7.002679 6.439327 8.235031 7.760590 8.567887 35 H 6.183730 4.662325 7.124154 5.845669 6.978161 36 H 7.651034 6.349318 8.708662 7.584843 8.678716 37 H 6.461475 5.534642 7.555096 6.775377 7.690729 38 H 6.961896 5.267010 7.824644 6.356938 7.560506 39 H 8.745052 6.945526 9.631519 8.025127 9.310914 40 H 11.157687 10.230726 12.393444 11.562694 12.577941 41 H 11.162469 9.422375 12.094533 10.502170 11.793663 42 H 9.287597 8.600512 10.443499 9.835982 10.691535 43 H 2.916134 4.304236 4.246810 5.302415 5.276918 44 H 9.947042 8.448425 10.720333 9.340861 10.442127 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398302 3.329253 0.000000 34 H 9.946572 2.562211 1.782545 0.000000 35 H 8.226745 3.061651 4.269413 4.699612 0.000000 36 H 9.963279 2.502438 4.747914 4.521916 1.777485 37 H 9.003331 2.488116 4.909123 4.831507 1.774753 38 H 8.740966 4.038715 2.567893 3.507068 3.450582 39 H 10.467903 4.300907 4.513771 4.670744 3.444593 40 H 13.942982 4.520700 6.127514 4.696286 6.453965 41 H 12.943883 5.785604 6.577216 6.217409 5.484795 42 H 12.000561 4.678432 3.636499 2.534681 6.707157 43 H 6.618988 5.166602 4.632101 5.206472 5.932546 44 H 11.472942 6.864985 4.778287 5.186482 7.124798 45 H 4.587357 6.825836 5.997056 7.006741 6.639160 46 H 4.600729 5.592524 4.467641 5.939422 3.821933 47 H 2.674336 8.951077 7.786620 9.075128 8.138879 48 H 2.673181 8.067933 6.701198 8.300460 6.074059 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963689 4.801171 0.000000 39 H 3.095286 4.632516 2.390032 0.000000 40 H 4.975797 6.201097 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297650 42 H 6.205294 6.991501 4.582174 5.346286 4.212400 43 H 6.842733 5.655005 6.600567 8.272124 9.365269 44 H 7.148472 8.296884 3.768105 4.599086 6.604731 45 H 7.950792 6.661192 7.482007 9.248873 11.196668 46 H 5.533201 4.945304 4.345684 5.923620 9.468729 47 H 9.688954 8.460623 8.858926 10.691131 13.301302 48 H 7.840312 7.199106 6.449409 8.003742 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127938 0.000000 43 H 10.431175 7.512997 0.000000 44 H 5.503101 4.168857 9.340955 0.000000 45 H 11.600623 9.310480 2.267124 10.392902 0.000000 46 H 8.400487 8.022458 4.774028 7.655045 4.295394 47 H 13.147671 11.271190 4.702804 11.667621 2.461275 48 H 10.446554 10.255632 6.322287 9.330484 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734482616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2605. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2308 2046. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000766 -0.000003140 -0.000001899 2 9 0.000000467 -0.000002436 -0.000000139 3 9 -0.000000278 0.000001279 0.000000609 4 8 -0.000000306 0.000001405 0.000000723 5 7 0.000000005 -0.000001181 0.000003096 6 7 0.000000067 -0.000000188 -0.000001559 7 7 -0.000000267 0.000000193 0.000003955 8 7 -0.000000107 -0.000001231 0.000005333 9 7 -0.000000385 0.000002767 -0.000001094 10 6 -0.000000008 -0.000000008 0.000000217 11 6 0.000000119 -0.000000461 -0.000001567 12 6 0.000000255 -0.000001417 0.000001504 13 6 -0.000000131 0.000000351 0.000000451 14 6 -0.000000046 0.000001012 -0.000002746 15 6 0.000000373 -0.000001074 -0.000001767 16 6 0.000000217 -0.000000865 0.000000042 17 6 -0.000000456 0.000001922 0.000000649 18 6 0.000000345 -0.000001122 -0.000001687 19 6 0.000000129 -0.000000615 0.000000269 20 6 -0.000000428 0.000002291 0.000000742 21 6 0.000000184 -0.000001945 0.000003888 22 6 0.000000669 -0.000002800 -0.000001912 23 6 -0.000000301 0.000000962 0.000000531 24 6 0.000000143 -0.000000298 -0.000001578 25 6 -0.000000369 0.000000149 0.000005270 26 6 0.000000373 -0.000001144 -0.000001909 27 6 -0.000000214 0.000001311 -0.000001100 28 6 0.000000241 -0.000000311 -0.000001897 29 6 -0.000000323 0.000002111 -0.000000917 30 6 -0.000000112 0.000001276 -0.000001297 31 6 -0.000000539 0.000002058 -0.000001188 32 1 0.000000404 -0.000001391 -0.000001962 33 1 0.000000165 -0.000001426 0.000001591 34 1 0.000000472 -0.000002588 0.000001018 35 1 -0.000000250 0.000002012 -0.000002404 36 1 -0.000000107 0.000001468 -0.000002686 37 1 0.000000125 0.000000667 -0.000004020 38 1 -0.000000438 0.000001533 0.000001857 39 1 -0.000000645 0.000002892 0.000000817 40 1 0.000000313 -0.000001599 0.000000051 41 1 -0.000000776 0.000003475 0.000000983 42 1 0.000000434 -0.000003144 0.000003422 43 1 0.000000884 -0.000003735 -0.000002057 44 1 -0.000000579 0.000001024 0.000006208 45 1 0.000000617 -0.000002359 -0.000002439 46 1 -0.000000360 0.000001941 -0.000000722 47 1 0.000000316 -0.000000982 -0.000002180 48 1 -0.000000658 0.000003358 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001706 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 0.000000028 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 16 17 18 110 DE= 3.00D-11 DEPred=-2.98D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00285 0.00363 0.00464 0.00588 Eigenvalues --- 0.00921 0.00942 0.01341 0.01496 0.01519 Eigenvalues --- 0.01606 0.01853 0.01968 0.02090 0.02114 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02198 Eigenvalues --- 0.02202 0.02214 0.02219 0.02238 0.02249 Eigenvalues --- 0.02273 0.02282 0.02309 0.02314 0.02488 Eigenvalues --- 0.02505 0.02742 0.02809 0.03043 0.04102 Eigenvalues --- 0.04890 0.05136 0.05314 0.05636 0.05713 Eigenvalues --- 0.05788 0.05851 0.06697 0.06997 0.07102 Eigenvalues --- 0.07847 0.07963 0.08766 0.09249 0.12294 Eigenvalues --- 0.14349 0.14890 0.15190 0.15964 0.15994 Eigenvalues --- 0.16000 0.16001 0.16007 0.16009 0.16014 Eigenvalues --- 0.16033 0.16056 0.16105 0.16304 0.17259 Eigenvalues --- 0.17695 0.20235 0.20569 0.20837 0.22059 Eigenvalues --- 0.22480 0.22766 0.23064 0.23740 0.24076 Eigenvalues --- 0.24274 0.24498 0.24919 0.25000 0.25168 Eigenvalues --- 0.25395 0.25875 0.26734 0.26946 0.28063 Eigenvalues --- 0.28569 0.29323 0.30349 0.31059 0.31718 Eigenvalues --- 0.32578 0.33714 0.34019 0.34261 0.34559 Eigenvalues --- 0.34574 0.34646 0.35013 0.35072 0.35139 Eigenvalues --- 0.35458 0.35483 0.35530 0.35622 0.35679 Eigenvalues --- 0.35704 0.35875 0.35932 0.36394 0.36705 Eigenvalues --- 0.37051 0.40155 0.40811 0.42196 0.42771 Eigenvalues --- 0.42908 0.43486 0.44425 0.46026 0.46218 Eigenvalues --- 0.46612 0.46884 0.47281 0.47538 0.47706 Eigenvalues --- 0.48140 0.49578 0.50107 0.51465 0.52243 Eigenvalues --- 0.52977 0.53260 0.55449 0.56533 0.60643 Eigenvalues --- 0.63795 0.66163 1.30660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.07892652D-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=F Rises=F RFO-DIIS coefs: 0.85805 0.14195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.716776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550707 2.613049 2 9 0 -3.555456 -0.924278 1.740456 3 9 0 -6.938803 -0.986711 -1.491124 4 8 0 -0.783506 0.306804 -1.221878 5 7 0 -2.203777 2.004650 0.784474 6 7 0 1.569203 -1.036961 0.238667 7 7 0 -1.994666 2.742598 -0.325325 8 7 0 -3.829713 3.466299 0.764802 9 7 0 8.696815 0.780420 -1.731136 10 6 0 -1.506664 -0.179502 -0.116720 11 6 0 -0.867568 -1.537873 0.290946 12 6 0 -1.387732 0.834061 1.046896 13 6 0 -2.976278 -0.397516 -0.489789 14 6 0 -0.783455 -2.491135 -0.903807 15 6 0 0.498718 -1.349547 0.899591 16 6 0 -3.934628 -0.764328 0.453201 17 6 0 -3.420331 -0.237597 -1.803042 18 6 0 2.669096 -0.932664 1.066650 19 6 0 -5.270064 -0.968422 0.152997 20 6 0 -4.752104 -0.433375 -2.158057 21 6 0 -3.306595 2.438591 1.412926 22 6 0 2.416188 -1.173743 2.389664 23 6 0 -5.651867 -0.795518 -1.168825 24 6 0 3.973881 -0.574163 0.479469 25 6 0 -2.993491 3.608020 -0.292599 26 6 0 5.158063 -0.666403 1.223127 27 6 0 4.034250 -0.131984 -0.848399 28 6 0 6.375316 -0.316866 0.660578 29 6 0 5.247060 0.218562 -1.422320 30 6 0 6.420954 0.127795 -0.666382 31 6 0 7.681614 0.489284 -1.256087 32 1 0 -1.519500 -1.969445 1.057604 33 1 0 -0.343399 1.144270 1.131721 34 1 0 -1.718778 0.407360 1.993559 35 1 0 -0.125090 -2.073249 -1.666097 36 1 0 -1.773499 -2.650975 -1.336804 37 1 0 -0.383539 -3.455390 -0.583212 38 1 0 -1.026491 1.241683 -1.341733 39 1 0 -2.695116 0.039248 -2.559145 40 1 0 -5.980299 -1.248884 0.920527 41 1 0 -5.093709 -0.310247 -3.178584 42 1 0 -3.674648 1.985537 2.323003 43 1 0 3.095480 -1.143396 3.228636 44 1 0 -3.115054 4.364798 -1.054176 45 1 0 5.135335 -1.024975 2.246387 46 1 0 3.117383 -0.064800 -1.421902 47 1 0 7.289529 -0.391444 1.238439 48 1 0 5.290724 0.562934 -2.449451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531298 4.239657 6.295503 0.000000 5 N 4.975465 3.364454 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682216 3.078008 4.876954 7 N 5.885800 4.488819 6.301692 2.864230 1.349055 8 N 7.044980 4.506028 5.880897 4.817540 2.186429 9 N 9.345260 12.848194 15.736992 9.505796 11.253886 10 C 3.802589 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569776 2.876075 6.369549 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138980 6.363689 2.815960 5.007963 15 C 1.744572 4.162240 7.820735 2.981313 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260921 9.942678 4.323667 5.696694 19 C 6.536527 2.337062 2.342682 4.862683 4.317411 20 C 7.373672 4.107476 2.352155 4.144160 4.593084 21 C 5.820154 3.387933 5.775736 4.225244 1.341441 22 C 1.715290 6.012008 10.129727 5.047107 5.832915 23 C 7.480431 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642224 11.096851 5.128686 6.701251 25 C 7.009103 4.999084 6.173613 4.079905 2.086752 26 C 4.698521 8.732671 12.401771 6.498263 7.843700 27 C 4.972871 8.058135 11.025042 4.852092 6.792972 28 C 6.073786 10.007763 13.503492 7.428414 8.888511 29 C 6.290300 9.423031 12.245516 6.034541 7.973395 30 C 6.755978 10.316418 13.431509 7.228061 8.945030 31 C 8.189679 11.715339 14.696612 8.467156 10.206918 32 H 2.789425 2.388258 6.068824 3.304396 4.041814 33 H 3.266480 3.868689 7.410786 2.536626 2.078904 34 H 3.217341 2.282698 6.429239 3.350206 2.061176 35 H 4.400415 4.969120 6.902019 2.509082 5.191869 36 H 4.818657 3.953023 5.428992 3.121178 5.134180 37 H 3.891861 4.676219 7.063298 3.836922 5.915731 38 H 5.159600 4.537283 6.320087 0.973348 2.547328 39 H 6.418897 4.489447 4.494680 2.348216 3.909476 40 H 6.953981 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677661 2.969947 5.834084 4.872682 2.128590 43 H 2.451438 6.818918 11.089974 6.079200 6.630704 44 H 7.964975 5.998187 6.591709 4.683115 3.127517 45 H 4.424201 8.706087 12.639433 6.988216 8.073313 46 H 4.904725 7.434110 10.098594 3.923651 6.120904 47 H 6.774718 10.869666 14.500011 8.468448 9.801542 48 H 7.116438 9.900607 12.364510 6.202323 8.288810 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614844 10.960576 13.052110 0.000000 10 C 3.212863 2.969905 4.411973 10.374911 0.000000 11 C 2.488273 4.469069 5.834431 10.046927 1.555573 12 C 3.591298 2.427730 3.601601 10.460326 1.547726 13 C 4.647680 3.294074 4.151074 11.797863 1.531821 14 C 2.992469 5.403114 6.896011 10.062956 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082657 4.243385 12.911659 2.561610 17 C 5.450046 3.619079 4.525513 12.160048 2.551310 18 C 1.380651 6.098838 7.853439 6.862629 4.405063 19 C 6.840147 4.972796 4.702731 14.201484 3.854650 20 C 6.787306 4.587938 4.959977 13.510329 3.842446 21 C 6.101783 2.198885 1.322839 12.518647 3.526185 22 C 2.315790 6.493422 7.948676 7.761831 4.760172 23 C 7.360923 5.157992 5.022176 14.445916 4.320777 24 C 2.460619 6.875475 8.792203 5.387743 5.526985 25 C 6.532708 1.321998 1.355526 12.113133 4.072704 26 C 3.739838 8.073446 9.903000 4.831535 6.815486 27 C 2.842033 6.699602 8.797271 4.832310 5.589216 28 C 4.878040 8.965988 10.884201 3.509086 7.921406 29 C 4.226327 7.747048 9.885298 3.508827 6.890270 30 C 5.071021 8.819081 10.875205 2.595990 7.952590 31 C 6.474973 9.978684 12.060566 1.158044 9.282773 32 H 3.328705 4.933723 5.913555 10.941295 2.140817 33 H 3.035351 2.721088 4.204859 9.489669 2.159667 34 H 3.997065 3.302526 3.914461 11.067841 2.200609 35 H 2.751844 5.337169 7.093667 9.272199 2.809910 36 H 4.032470 5.492053 6.787180 11.025310 2.769113 37 H 3.215196 6.409158 7.848761 10.085269 3.494348 38 H 3.798356 2.055042 4.152646 9.742027 1.936747 39 H 5.212522 3.576127 4.907200 11.446005 2.725015 40 H 7.583194 5.776620 5.184807 15.052145 4.715175 41 H 7.523304 5.202404 5.604487 13.909105 4.717944 42 H 6.401400 3.226317 2.155155 13.074458 3.916605 43 H 3.358685 7.324013 8.676293 7.724983 5.770634 44 H 7.265859 2.101910 2.150981 12.362294 4.910846 45 H 4.092478 8.464350 10.136011 5.635981 7.100369 46 H 2.469706 5.934392 8.093978 5.651556 4.806086 47 H 5.842805 9.922896 11.778967 3.488852 8.902493 48 H 4.861621 7.895553 10.096699 3.487799 7.224771 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424879 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854395 5.829366 20 C 4.723045 4.816339 2.436794 4.643026 6.144894 21 C 4.797912 2.527950 3.431171 6.002973 5.393877 22 C 3.914111 4.506008 6.162180 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572428 7.019642 5.312296 3.585314 25 C 5.598240 3.473840 4.010424 6.515945 6.180155 26 C 6.159274 6.717878 8.317084 6.569257 4.720260 27 C 5.225175 5.824369 7.024714 5.364602 4.127701 28 C 7.354377 7.857403 9.422428 7.643478 5.971429 29 C 6.588552 7.106077 8.298942 6.631623 5.513346 30 C 7.537472 8.025566 9.413559 7.669334 6.301404 31 C 8.921390 9.363527 10.722140 8.981336 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033278 35 H 2.160537 4.172175 3.510136 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766268 3.750236 39 H 3.735005 3.917207 2.133553 3.577350 4.908379 40 H 5.159448 5.044433 3.426071 5.646111 6.479833 41 H 5.604013 5.735711 3.423558 5.339398 6.999064 42 H 4.942000 2.860827 3.752127 6.229919 5.528641 43 H 4.948876 5.363721 7.158858 5.825772 3.494298 44 H 6.457714 4.456933 4.797648 7.243120 7.037777 45 H 6.334166 6.888046 8.583625 6.863339 4.839155 46 H 4.580789 5.215263 6.173511 4.622993 3.727910 47 H 8.291579 8.765467 10.410264 8.612259 6.866433 48 H 7.060292 7.543190 8.550208 6.972231 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402086 4.185376 6.869800 4.129210 4.805164 22 C 6.652096 7.247076 1.368373 8.007704 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745806 1.475049 9.258107 9.116972 25 C 4.534246 4.153601 7.384461 5.130806 4.785972 26 C 9.125756 9.106614 2.508055 10.487242 10.473687 27 C 8.099200 7.516201 2.484381 9.395355 8.888535 28 C 10.321734 10.101011 3.778912 11.674633 11.479449 29 C 9.422688 8.687732 3.763801 10.700488 10.047368 30 C 10.454063 9.913446 4.266664 11.770853 11.286152 31 C 11.808061 11.139152 5.704594 13.109401 12.500487 32 H 2.765945 3.846524 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659646 5.449165 5.722612 34 H 2.942032 4.210159 4.680626 4.229904 5.209973 35 H 4.551624 3.774518 4.071402 5.567810 4.933606 36 H 3.381425 2.958686 5.335339 4.156496 3.803195 37 H 4.574517 4.589584 4.290078 5.532192 5.540494 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335492 4.693746 7.094885 3.997519 5.204992 43 H 7.567638 8.282152 2.213683 8.914735 9.544902 44 H 5.408496 4.672905 8.125109 5.877464 5.188540 45 H 9.249199 9.498276 2.735441 10.614038 10.840229 46 H 7.330499 6.551094 2.673395 8.581731 7.912433 47 H 11.257769 11.134424 4.655195 12.619607 12.511550 48 H 9.761872 8.771612 4.633866 10.983990 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756595 8.826065 0.000000 24 C 7.934316 2.536680 9.768363 0.000000 25 C 2.091511 7.702235 5.217843 8.162783 0.000000 26 C 9.018174 3.022595 11.072159 1.401365 9.328235 27 C 8.099967 3.766754 9.714104 1.400856 7.980332 28 C 10.094453 4.404392 12.174932 2.421961 10.202345 29 C 9.280742 4.948087 10.948937 2.422024 8.981725 30 C 10.212175 5.203034 12.118497 2.791753 10.044076 31 C 11.474501 6.616787 13.395524 4.229700 11.163006 32 H 4.769773 4.230505 4.838548 5.697218 5.924847 33 H 3.245748 3.817188 6.102059 4.692265 3.888669 34 H 2.642764 4.444629 5.188139 5.971785 4.134688 35 H 6.321318 4.869949 5.694308 4.863361 6.510841 36 H 5.984571 5.798471 4.302636 6.375294 6.461716 37 H 6.875161 4.677860 5.930696 5.330841 7.535786 38 H 3.770890 5.622245 5.057093 5.622970 3.251050 39 H 4.680609 7.217166 3.372270 7.354248 4.238206 40 H 4.581334 8.524377 2.163054 9.986765 5.829426 41 H 5.641972 9.388799 2.141532 9.781216 5.300249 42 H 1.081185 6.861762 4.882267 8.273492 3.152428 43 H 7.557380 1.079922 9.796671 2.941689 8.488263 44 H 3.135850 8.551615 5.751298 8.774874 1.080504 45 H 9.162812 2.726979 11.317246 2.161991 9.694788 46 H 7.454577 4.031062 8.803281 2.146684 7.218568 47 H 10.968929 5.068211 13.169584 3.406310 11.139134 48 H 9.609888 5.890334 11.100707 3.406705 9.085856 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152500 8.075691 7.531516 8.391744 33 H 5.792493 4.971268 6.891881 6.215568 7.072685 34 H 7.002676 6.439328 8.235029 7.760591 8.567886 35 H 6.183732 4.662322 7.124155 5.845666 6.978160 36 H 7.651035 6.349316 8.708662 7.584840 8.678715 37 H 6.461475 5.534637 7.555096 6.775372 7.690726 38 H 6.961897 5.267014 7.824645 6.356942 7.560508 39 H 8.745052 6.945526 9.631519 8.025127 9.310914 40 H 11.157686 10.230726 12.393444 11.562695 12.577941 41 H 11.162470 9.422376 12.094533 10.502170 11.793663 42 H 9.287588 8.600511 10.443491 9.835981 10.691530 43 H 2.916134 4.304236 4.246811 5.302416 5.276919 44 H 9.947038 8.448429 10.720331 9.340865 10.442128 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398301 3.329253 0.000000 34 H 9.946571 2.562211 1.782545 0.000000 35 H 8.226744 3.061651 4.269411 4.699611 0.000000 36 H 9.963278 2.502437 4.747914 4.521917 1.777485 37 H 9.003327 2.488116 4.909122 4.831506 1.774753 38 H 8.740968 4.038715 2.567894 3.507069 3.450581 39 H 10.467904 4.300906 4.513772 4.670745 3.444592 40 H 13.942982 4.520699 6.127514 4.696287 6.453966 41 H 12.943883 5.785602 6.577217 6.217410 5.484794 42 H 12.000556 4.678437 3.636496 2.534680 6.707162 43 H 6.618989 5.166602 4.632100 5.206470 5.932546 44 H 11.472943 6.864987 4.778287 5.186482 7.124801 45 H 4.587357 6.825838 5.997051 7.006737 6.639163 46 H 4.600729 5.592523 4.467645 5.939424 3.821928 47 H 2.674336 8.951078 7.786617 9.075125 8.138881 48 H 2.673181 8.067932 6.701200 8.300461 6.074055 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095286 4.632515 2.390031 0.000000 40 H 4.975799 6.201099 5.988402 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205304 6.991507 4.582177 5.346297 4.212415 43 H 6.842733 5.655004 6.600569 8.272124 9.365268 44 H 7.148477 8.296887 3.768108 4.599094 6.604734 45 H 7.950794 6.661195 7.482007 9.248873 11.196667 46 H 5.533197 4.945296 4.345689 5.923621 9.468730 47 H 9.688955 8.460624 8.858927 10.691131 13.301302 48 H 7.840309 7.199099 6.449414 8.003743 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127953 0.000000 43 H 10.431174 7.512990 0.000000 44 H 5.503111 4.168857 9.340953 0.000000 45 H 11.600624 9.310469 2.267122 10.392896 0.000000 46 H 8.400488 8.022461 4.774028 7.655053 4.295394 47 H 13.147671 11.271180 4.702804 11.667617 2.461275 48 H 10.446555 10.255633 6.322288 9.330491 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731238318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2587 167. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1621 763. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000784 -0.000003190 -0.000001989 2 9 0.000000506 -0.000002429 -0.000000133 3 9 -0.000000320 0.000001283 0.000000607 4 8 -0.000000322 0.000001429 0.000000690 5 7 -0.000000057 -0.000001177 0.000003272 6 7 0.000000025 -0.000000211 -0.000001563 7 7 -0.000000104 0.000000351 0.000003938 8 7 -0.000000052 -0.000001432 0.000005272 9 7 -0.000000525 0.000002754 -0.000001097 10 6 -0.000000068 -0.000000023 0.000000222 11 6 0.000000164 -0.000000398 -0.000001551 12 6 0.000000254 -0.000001452 0.000001470 13 6 -0.000000126 0.000000350 0.000000363 14 6 -0.000000040 0.000001038 -0.000002736 15 6 0.000000427 -0.000001050 -0.000001696 16 6 0.000000216 -0.000000841 0.000000064 17 6 -0.000000376 0.000001913 0.000000729 18 6 0.000000256 -0.000001169 -0.000001715 19 6 0.000000119 -0.000000614 0.000000259 20 6 -0.000000484 0.000002275 0.000000713 21 6 0.000000114 -0.000001945 0.000003839 22 6 0.000000639 -0.000002761 -0.000001823 23 6 -0.000000251 0.000000970 0.000000542 24 6 0.000000196 -0.000000307 -0.000001571 25 6 -0.000000464 0.000000151 0.000005250 26 6 0.000000471 -0.000001148 -0.000001938 27 6 -0.000000185 0.000001382 -0.000001177 28 6 0.000000179 -0.000000328 -0.000001983 29 6 -0.000000260 0.000002124 -0.000000852 30 6 -0.000000184 0.000001282 -0.000001330 31 6 -0.000000400 0.000002060 -0.000001130 32 1 0.000000403 -0.000001429 -0.000001921 33 1 0.000000194 -0.000001420 0.000001587 34 1 0.000000456 -0.000002577 0.000001024 35 1 -0.000000260 0.000001999 -0.000002396 36 1 -0.000000126 0.000001478 -0.000002694 37 1 0.000000115 0.000000662 -0.000004029 38 1 -0.000000422 0.000001534 0.000001877 39 1 -0.000000652 0.000002908 0.000000816 40 1 0.000000314 -0.000001601 0.000000058 41 1 -0.000000772 0.000003487 0.000000977 42 1 0.000000425 -0.000003149 0.000003385 43 1 0.000000894 -0.000003730 -0.000002048 44 1 -0.000000578 0.000001022 0.000006213 45 1 0.000000614 -0.000002404 -0.000002406 46 1 -0.000000377 0.000001960 -0.000000730 47 1 0.000000314 -0.000001010 -0.000002167 48 1 -0.000000675 0.000003382 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000062 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 16 17 18 111 DE= -1.86D-11 DEPred=-1.72D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00162 0.00225 0.00278 0.00473 0.00611 Eigenvalues --- 0.00925 0.00941 0.01337 0.01490 0.01502 Eigenvalues --- 0.01607 0.01851 0.01973 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02187 0.02191 0.02198 Eigenvalues --- 0.02202 0.02214 0.02219 0.02239 0.02250 Eigenvalues --- 0.02273 0.02283 0.02309 0.02314 0.02498 Eigenvalues --- 0.02508 0.02733 0.02803 0.03080 0.04099 Eigenvalues --- 0.04882 0.05184 0.05337 0.05635 0.05711 Eigenvalues --- 0.05769 0.05879 0.06615 0.06986 0.07299 Eigenvalues --- 0.07842 0.07996 0.08829 0.09259 0.12409 Eigenvalues --- 0.14309 0.14867 0.15258 0.15959 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16008 0.16014 Eigenvalues --- 0.16046 0.16056 0.16107 0.16305 0.17285 Eigenvalues --- 0.17713 0.20135 0.20653 0.20820 0.22058 Eigenvalues --- 0.22473 0.22770 0.23099 0.23740 0.24070 Eigenvalues --- 0.24260 0.24451 0.24920 0.25000 0.25205 Eigenvalues --- 0.25405 0.25885 0.26714 0.26914 0.27983 Eigenvalues --- 0.28580 0.29328 0.30314 0.31140 0.31660 Eigenvalues --- 0.32579 0.33725 0.34048 0.34324 0.34558 Eigenvalues --- 0.34576 0.34651 0.35008 0.35111 0.35219 Eigenvalues --- 0.35459 0.35484 0.35534 0.35622 0.35670 Eigenvalues --- 0.35705 0.35867 0.35928 0.36398 0.36728 Eigenvalues --- 0.37211 0.40135 0.40990 0.42205 0.42793 Eigenvalues --- 0.42910 0.43397 0.44435 0.46031 0.46242 Eigenvalues --- 0.46631 0.46971 0.47295 0.47561 0.47714 Eigenvalues --- 0.48145 0.49576 0.50276 0.51586 0.52317 Eigenvalues --- 0.52982 0.53332 0.55506 0.56547 0.60766 Eigenvalues --- 0.63974 0.66150 1.30733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.17525271D-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= 1.61560451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09284 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90007 -0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 0.00000 0.00000 0.00001 0.00001 -0.82119 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 -0.00000 0.00000 -0.00003 -0.00003 3.02892 D9 0.01403 -0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 0.00000 -0.00002 -0.00002 -1.01992 D11 1.05744 -0.00000 0.00000 -0.00002 -0.00002 1.05742 D12 3.12680 -0.00000 0.00000 -0.00002 -0.00002 3.12678 D13 1.96644 -0.00000 0.00000 -0.00006 -0.00006 1.96638 D14 -2.23941 -0.00000 0.00000 -0.00006 -0.00006 -2.23947 D15 -0.17004 -0.00000 0.00000 -0.00006 -0.00006 -0.17010 D16 -0.01984 0.00000 0.00000 -0.00000 -0.00000 -0.01985 D17 3.12892 -0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00003 0.00003 -3.01903 D19 0.12970 0.00000 0.00000 0.00004 0.00004 0.12974 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 0.00000 -0.00001 -0.00001 -0.92874 D31 1.22458 -0.00000 0.00000 -0.00001 -0.00001 1.22457 D32 -3.00909 0.00000 0.00000 -0.00001 -0.00001 -3.00910 D33 -2.99481 -0.00000 0.00000 -0.00001 -0.00001 -2.99482 D34 -0.84150 -0.00000 0.00000 -0.00001 -0.00001 -0.84151 D35 1.20801 -0.00000 0.00000 -0.00001 -0.00001 1.20801 D36 1.16521 0.00000 0.00000 -0.00001 -0.00001 1.16520 D37 -2.96466 -0.00000 0.00000 -0.00001 -0.00001 -2.96467 D38 -0.91515 0.00000 0.00000 -0.00001 -0.00001 -0.91516 D39 1.29056 0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 0.00000 0.00000 -0.78986 D41 -2.90113 -0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 0.00000 0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25789 D44 -0.85338 -0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 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0.00001 0.00001 -2.25665 D66 0.88163 -0.00000 0.00000 0.00000 0.00000 0.88164 D67 -0.17297 0.00000 0.00000 0.00001 0.00001 -0.17297 D68 2.96532 -0.00000 0.00000 0.00000 0.00000 2.96532 D69 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D70 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00001 0.00001 -3.12663 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95708 0.00000 0.00000 0.00006 0.00006 -2.95703 D90 0.18458 0.00000 0.00000 0.00006 0.00006 0.18464 D91 0.19267 0.00000 0.00000 0.00006 0.00006 0.19273 D92 -2.94885 0.00000 0.00000 0.00006 0.00006 -2.94879 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 -0.00000 0.00000 0.00001 0.00001 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00000 -0.00000 3.12435 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.253355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757822 -1.550696 2.613065 2 9 0 -3.555457 -0.924270 1.740462 3 9 0 -6.938795 -0.986703 -1.491128 4 8 0 -0.783497 0.306802 -1.221863 5 7 0 -2.203780 2.004656 0.784471 6 7 0 1.569205 -1.036958 0.238677 7 7 0 -1.994649 2.742609 -0.325321 8 7 0 -3.829758 3.466258 0.764736 9 7 0 8.696809 0.780421 -1.731152 10 6 0 -1.506659 -0.179499 -0.116707 11 6 0 -0.867566 -1.537868 0.290968 12 6 0 -1.387733 0.834071 1.046905 13 6 0 -2.976271 -0.397513 -0.489782 14 6 0 -0.783457 -2.491139 -0.903778 15 6 0 0.498722 -1.349540 0.899608 16 6 0 -3.934626 -0.764324 0.453206 17 6 0 -3.420321 -0.237594 -1.803036 18 6 0 2.669101 -0.932663 1.066656 19 6 0 -5.270061 -0.968416 0.152997 20 6 0 -4.752093 -0.433370 -2.158055 21 6 0 -3.306636 2.438564 1.412879 22 6 0 2.416200 -1.173737 2.389671 23 6 0 -5.651860 -0.795511 -1.168826 24 6 0 3.973885 -0.574164 0.479469 25 6 0 -2.993500 3.608003 -0.292634 26 6 0 5.158078 -0.666470 1.223102 27 6 0 4.034240 -0.131920 -0.848378 28 6 0 6.375329 -0.316932 0.660549 29 6 0 5.247047 0.218627 -1.422303 30 6 0 6.420953 0.127795 -0.666390 31 6 0 7.681611 0.489284 -1.256099 32 1 0 -1.519498 -1.969433 1.057630 33 1 0 -0.343401 1.144282 1.131730 34 1 0 -1.718780 0.407376 1.993570 35 1 0 -0.125093 -2.073260 -1.666073 36 1 0 -1.773503 -2.650980 -1.336773 37 1 0 -0.383542 -3.455392 -0.583178 38 1 0 -1.026477 1.241683 -1.341722 39 1 0 -2.695103 0.039251 -2.559137 40 1 0 -5.980299 -1.248876 0.920525 41 1 0 -5.093694 -0.310241 -3.178583 42 1 0 -3.674710 1.985500 2.322943 43 1 0 3.095495 -1.143384 3.228640 44 1 0 -3.115054 4.364778 -1.054214 45 1 0 5.135358 -1.025096 2.246343 46 1 0 3.117364 -0.064686 -1.421862 47 1 0 7.289551 -0.391561 1.238389 48 1 0 5.290701 0.563050 -2.449417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445022 0.000000 3 F 8.740732 4.679108 0.000000 4 O 4.531295 4.239655 6.295503 0.000000 5 N 4.975477 3.364455 6.045407 2.987522 0.000000 6 N 2.561247 5.341368 8.682212 3.077999 4.876958 7 N 5.885803 4.488829 6.301703 2.864233 1.349055 8 N 7.045001 4.505999 5.880808 4.817514 2.186430 9 N 9.345258 12.848195 15.736978 9.505782 11.253886 10 C 3.802593 2.863797 5.661158 1.407417 2.463459 11 C 2.834464 3.114850 6.351336 2.387160 3.818179 12 C 3.569786 2.876076 6.369546 2.406330 1.450887 13 C 4.990084 2.363666 4.129338 2.416664 2.826814 14 C 3.953247 4.138969 6.363685 2.815964 5.007961 15 C 1.744572 4.162242 7.820737 2.981308 4.308991 16 C 5.225173 1.351436 3.585376 3.725960 3.282196 17 C 6.219570 3.611947 3.610832 2.754445 3.633573 18 C 2.535021 6.260927 9.942678 4.323659 5.696704 19 C 6.536540 2.337062 2.342681 4.862682 4.317406 20 C 7.373680 4.107476 2.352156 4.144160 4.593074 21 C 5.820177 3.387902 5.775663 4.225223 1.341442 22 C 1.715290 6.012020 10.129734 5.047102 5.832929 23 C 7.480443 3.588236 1.340386 4.991880 4.852377 24 C 3.981069 7.642229 11.096847 5.128675 6.701259 25 C 7.009114 4.999078 6.173578 4.079891 2.086752 26 C 4.698522 8.732686 12.401771 6.498263 7.843740 27 C 4.972869 8.058127 11.025030 4.852067 6.792941 28 C 6.073786 10.007776 13.503488 7.428412 8.888545 29 C 6.290298 9.423024 12.245502 6.034519 7.973367 30 C 6.755976 10.316420 13.431499 7.228049 8.945033 31 C 8.189676 11.715340 14.696599 8.467143 10.206920 32 H 2.789427 2.388253 6.068831 3.304396 4.041811 33 H 3.266489 3.868691 7.410783 2.536623 2.078904 34 H 3.217356 2.282701 6.429240 3.350206 2.061177 35 H 4.400413 4.969110 6.902010 2.509086 5.191869 36 H 4.818656 3.953007 5.428986 3.121184 5.134176 37 H 3.891856 4.676208 7.063295 3.836925 5.915729 38 H 5.159597 4.537284 6.320089 0.973348 2.547326 39 H 6.418901 4.489447 4.494679 2.348217 3.909467 40 H 6.953996 2.580218 2.608356 5.832385 4.986590 41 H 8.325992 5.190396 2.590270 4.773604 5.423666 42 H 5.677692 2.969894 5.833984 4.872657 2.128590 43 H 2.451438 6.818933 11.089983 6.079194 6.630719 44 H 7.964982 5.998184 6.591679 4.683101 3.127517 45 H 4.424202 8.706110 12.639436 6.988222 8.073377 46 H 4.904722 7.434091 10.098576 3.923610 6.120838 47 H 6.774719 10.869685 14.500010 8.468450 9.801593 48 H 7.116435 9.900592 12.364491 6.202293 8.288758 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960558 13.052129 0.000000 10 C 3.212861 2.969911 4.411947 10.374905 0.000000 11 C 2.488272 4.469073 5.834408 10.046925 1.555573 12 C 3.591304 2.427730 3.601599 10.460329 1.547727 13 C 4.647676 3.294085 4.151022 11.797853 1.531821 14 C 2.992468 5.403121 6.895975 10.062957 2.546798 15 C 1.296329 4.946013 6.476561 8.869401 2.534453 16 C 5.514753 4.082670 4.243333 12.911654 2.561609 17 C 5.450040 3.619088 4.525441 12.160031 2.551309 18 C 1.380651 6.098835 7.853460 6.862628 4.405063 19 C 6.840146 4.972808 4.702663 14.201476 3.854649 20 C 6.787301 4.587947 4.959890 13.510311 3.842446 21 C 6.101789 2.198885 1.322838 12.518670 3.526160 22 C 2.315790 6.493422 7.948707 7.761828 4.760175 23 C 7.360920 5.158003 5.022091 14.445902 4.320777 24 C 2.460619 6.875468 8.792225 5.387742 5.526984 25 C 6.532705 1.321998 1.355526 12.113129 4.072691 26 C 3.739834 8.073471 9.903066 4.831535 6.815493 27 C 2.842038 6.699553 8.797243 4.832309 5.589201 28 C 4.878037 8.966005 10.884262 3.509087 7.921411 29 C 4.226331 7.747001 9.885274 3.508826 6.890257 30 C 5.071021 8.819066 10.875225 2.595990 7.952586 31 C 6.474973 9.978668 12.060587 1.158044 9.282768 32 H 3.328705 4.933727 5.913529 10.941295 2.140817 33 H 3.035361 2.721078 4.204871 9.489673 2.159667 34 H 3.997074 3.302526 3.914463 11.067847 2.200611 35 H 2.751843 5.337176 7.093634 9.272200 2.809910 36 H 4.032468 5.492062 6.787130 11.025311 2.769113 37 H 3.215197 6.409164 7.848727 10.085274 3.494348 38 H 3.798345 2.055045 4.152624 9.742008 1.936748 39 H 5.212515 3.576132 4.907133 11.445985 2.725016 40 H 7.583194 5.776634 5.184746 15.052141 4.715175 41 H 7.523298 5.202411 5.604396 13.909083 4.717944 42 H 6.401410 3.226317 2.155155 13.074494 3.916574 43 H 3.358685 7.324012 8.676333 7.724979 5.770636 44 H 7.265852 2.101910 2.150981 12.362281 4.910836 45 H 4.092470 8.464400 10.136110 5.635982 7.100383 46 H 2.469716 5.934306 8.093904 5.651555 4.806059 47 H 5.842801 9.922932 11.779055 3.488853 8.902503 48 H 4.861627 7.895479 10.096642 3.487797 7.224751 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889389 3.861650 2.489866 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494033 17 C 3.548538 3.660880 1.395489 3.583319 4.888722 18 C 3.670964 4.424889 5.880401 4.269850 2.216356 19 C 4.441314 4.372699 2.449605 4.854387 5.829369 20 C 4.723048 4.816336 2.436794 4.643026 6.144895 21 C 4.797891 2.527949 3.431121 6.002941 5.393880 22 C 3.914111 4.506020 6.162184 4.777046 2.434731 23 C 5.056833 5.074227 2.788956 5.162048 6.512682 24 C 4.940031 5.572437 7.019638 5.312294 3.585314 25 C 5.598229 3.473838 4.010402 6.515928 6.180153 26 C 6.159268 6.717909 8.317087 6.569237 4.720257 27 C 5.225179 5.824348 7.024699 5.364624 4.127704 28 C 7.354373 7.857430 9.422429 7.643462 5.971426 29 C 6.588556 7.106059 8.298927 6.631643 5.513348 30 C 7.537471 8.025570 9.413552 7.669335 6.301403 31 C 8.921389 9.363530 10.722131 8.981338 7.721543 32 H 1.095004 2.806619 2.643408 2.158948 2.117180 33 H 2.859294 1.092729 3.455205 4.189658 2.642386 34 H 2.721653 1.089879 2.897614 4.203670 3.033286 35 H 2.160537 4.172179 3.510129 1.090486 2.737816 36 H 2.170088 4.239848 2.691126 1.092347 3.443567 37 H 2.162246 4.697346 4.010186 1.092017 2.722436 38 H 3.227511 2.449937 2.685975 3.766272 3.750230 39 H 3.735009 3.917205 2.133553 3.577355 4.908378 40 H 5.159448 5.044433 3.426072 5.646102 6.479837 41 H 5.604017 5.735708 3.423558 5.339400 6.999065 42 H 4.941973 2.860826 3.752064 6.229876 5.528645 43 H 4.948877 5.363732 7.158863 5.825770 3.494298 44 H 6.457705 4.456932 4.797631 7.243105 7.037773 45 H 6.334155 6.888096 8.583634 6.863303 4.839148 46 H 4.580799 5.215215 6.173487 4.623039 3.727916 47 H 8.291573 8.765506 10.410269 8.612234 6.866429 48 H 7.060299 7.543156 8.550187 6.972265 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767519 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106921 2.428071 0.000000 21 C 3.402034 4.185315 6.869824 4.129147 4.805093 22 C 6.652105 7.247077 1.368373 8.007713 8.521407 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910840 7.745798 1.475049 9.258107 9.116964 25 C 4.534229 4.153566 7.384468 5.130782 4.785932 26 C 9.125764 9.106611 2.508055 10.487248 10.473683 27 C 8.099190 7.516183 2.484381 9.395344 8.888519 28 C 10.321740 10.101004 3.778911 11.674637 11.479442 29 C 9.422677 8.687713 3.763800 10.700477 10.047350 30 C 10.454060 9.913432 4.266663 11.770849 11.286138 31 C 11.808057 11.139137 5.704593 13.109395 12.500472 32 H 2.765947 3.846531 4.315012 3.985865 4.811423 33 H 4.123114 4.471003 3.659659 5.449164 5.722608 34 H 2.942035 4.210160 4.680639 4.229906 5.209974 35 H 4.551615 3.774513 4.071399 5.567800 4.933600 36 H 3.381412 2.958689 5.335336 4.156484 3.803196 37 H 4.574509 4.589586 4.290075 5.532185 5.540496 38 H 3.962721 2.851589 4.917861 5.012657 4.165623 39 H 3.355049 1.083638 6.547188 3.873173 2.148358 40 H 2.153592 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869636 3.400548 1.083203 42 H 3.335416 4.693672 7.094918 3.997427 5.204904 43 H 7.567649 8.282154 2.213683 8.914747 9.544906 44 H 5.408484 4.672875 8.125111 5.877447 5.188505 45 H 9.249213 9.498277 2.735440 10.614050 10.840228 46 H 7.330480 6.551070 2.673395 8.581713 7.912412 47 H 11.257780 11.134420 4.655195 12.619615 12.511545 48 H 9.761854 8.771587 4.633866 10.983972 10.096309 21 22 23 24 25 21 C 0.000000 22 C 6.837667 0.000000 23 C 4.756524 8.826072 0.000000 24 C 7.934341 2.536680 9.768359 0.000000 25 C 2.091511 7.702249 5.217809 8.162788 0.000000 26 C 9.018239 3.022598 11.072160 1.401365 9.328279 27 C 8.099947 3.766749 9.714091 1.400857 7.980289 28 C 10.094514 4.404394 12.174930 2.421960 10.202383 29 C 9.280727 4.948083 10.948923 2.422024 8.981684 30 C 10.212199 5.203032 12.118488 2.791752 10.044076 31 C 11.474524 6.616784 13.395512 4.229698 11.163004 32 H 4.769749 4.230506 4.838555 5.697218 5.924836 33 H 3.245763 3.817201 6.102056 4.692276 3.888670 34 H 2.642766 4.444645 5.188140 5.971797 4.134689 35 H 6.321291 4.869946 5.694300 4.863359 6.510825 36 H 5.984525 5.798469 4.302630 6.375293 6.461694 37 H 6.875132 4.677857 5.930693 5.330841 7.535771 38 H 3.770873 5.622238 5.057096 5.622957 3.251036 39 H 4.680555 7.217164 3.372270 7.354237 4.238169 40 H 4.581277 8.524390 2.163054 9.986768 5.829408 41 H 5.641900 9.388801 2.141532 9.781206 5.300204 42 H 1.081185 6.861808 4.882171 8.273528 3.152428 43 H 7.557422 1.079922 9.796680 2.941687 8.488280 44 H 3.135850 8.551624 5.751270 8.774873 1.080504 45 H 9.162908 2.726987 11.317251 2.161991 9.694862 46 H 7.454516 4.031055 8.803262 2.146684 7.218481 47 H 10.969013 5.068215 13.169585 3.406309 11.139195 48 H 9.609844 5.890328 11.100687 3.406705 9.085783 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455584 2.455194 1.437946 32 H 6.805520 6.152505 8.075687 7.531521 8.391744 33 H 5.792533 4.971243 6.891915 6.215548 7.072691 34 H 7.002710 6.439313 8.235057 7.760578 8.567894 35 H 6.183711 4.662346 7.124138 5.845687 6.978161 36 H 7.651016 6.349336 8.708647 7.584859 8.678716 37 H 6.461446 5.534672 7.555073 6.775403 7.690729 38 H 6.961902 5.266975 7.824646 6.356905 7.560491 39 H 8.745045 6.945506 9.631509 8.025106 9.310897 40 H 11.157696 10.230719 12.393452 11.562687 12.577940 41 H 11.162462 9.422358 12.094522 10.502150 11.793646 42 H 9.287665 8.600503 10.443564 9.835978 10.691566 43 H 2.916141 4.304228 4.246814 5.302408 5.276914 44 H 9.947077 8.448377 10.720363 9.340814 10.442120 45 H 1.084505 3.404045 2.133956 3.875344 3.386137 46 H 3.394479 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398307 3.329252 0.000000 34 H 9.946578 2.562209 1.782546 0.000000 35 H 8.226745 3.061651 4.269419 4.699615 0.000000 36 H 9.963279 2.502437 4.747917 4.521915 1.777485 37 H 9.003332 2.488116 4.909127 4.831508 1.774753 38 H 8.740951 4.038715 2.567887 3.507068 3.450585 39 H 10.467885 4.300914 4.513768 4.670746 3.444592 40 H 13.942979 4.520702 6.127514 4.696289 6.453956 41 H 12.943863 5.785611 6.577212 6.217410 5.484790 42 H 12.000592 4.678402 3.636517 2.534684 6.707127 43 H 6.618984 5.166604 4.632111 5.206486 5.932543 44 H 11.472933 6.864978 4.778285 5.186483 7.124786 45 H 4.587358 6.825827 5.997113 7.006789 6.639126 46 H 4.600729 5.592533 4.467587 5.939386 3.821980 47 H 2.674335 8.951072 7.786664 9.075166 8.138854 48 H 2.673181 8.067940 6.701161 8.300434 6.074091 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801173 0.000000 39 H 3.095296 4.632521 2.390033 0.000000 40 H 4.975784 6.201091 5.988405 4.955788 0.000000 41 H 4.460380 6.230058 4.724911 2.501819 4.297649 42 H 6.205244 6.991468 4.582158 5.346234 4.212327 43 H 6.842732 5.655001 6.600561 8.272122 9.365285 44 H 7.148459 8.296873 3.768096 4.599059 6.604721 45 H 7.950759 6.661140 7.482025 9.248870 11.196683 46 H 5.533239 4.945364 4.345623 5.923595 9.468715 47 H 9.688930 8.460587 8.858937 10.691123 13.301313 48 H 7.840340 7.199150 6.449362 8.003716 11.902732 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.431177 7.513047 0.000000 44 H 5.503069 4.168857 9.340964 0.000000 45 H 11.600618 9.310578 2.267144 10.392965 0.000000 46 H 8.400467 8.022412 4.774016 7.654957 4.295394 47 H 13.147662 11.271277 4.702812 11.667673 2.461277 48 H 10.446530 10.255602 6.322277 9.330405 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894092 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6747410971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000002 0.000001 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2306 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3306 551. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003196 -0.000001848 2 9 0.000000409 -0.000002429 -0.000000123 3 9 -0.000000320 0.000001284 0.000000573 4 8 -0.000000376 0.000001342 0.000000639 5 7 -0.000000345 -0.000001165 0.000002549 6 7 0.000000158 -0.000000252 -0.000001323 7 7 -0.000000422 0.000000107 0.000003916 8 7 -0.000000150 -0.000001018 0.000005267 9 7 -0.000000391 0.000002737 -0.000001053 10 6 0.000000317 -0.000000014 0.000000363 11 6 0.000000111 -0.000000331 -0.000001515 12 6 0.000000398 -0.000001291 0.000001447 13 6 -0.000000233 0.000000332 0.000000485 14 6 -0.000000041 0.000000911 -0.000002777 15 6 0.000000323 -0.000000973 -0.000001982 16 6 0.000000386 -0.000000898 0.000000266 17 6 -0.000000675 0.000001989 0.000000419 18 6 0.000000626 -0.000000992 -0.000001570 19 6 -0.000000232 -0.000000593 -0.000000138 20 6 -0.000000420 0.000002260 0.000000786 21 6 0.000000563 -0.000001916 0.000004210 22 6 0.000000771 -0.000002778 -0.000002153 23 6 -0.000000065 0.000000948 0.000000765 24 6 0.000000040 -0.000000362 -0.000001602 25 6 -0.000000107 -0.000000059 0.000005407 26 6 0.000000086 -0.000001098 -0.000002079 27 6 -0.000000291 0.000001202 -0.000000831 28 6 0.000000149 -0.000000359 -0.000001726 29 6 -0.000000478 0.000002076 -0.000000917 30 6 0.000000036 0.000001290 -0.000001295 31 6 -0.000000394 0.000002155 -0.000001348 32 1 0.000000393 -0.000001429 -0.000001939 33 1 0.000000151 -0.000001406 0.000001689 34 1 0.000000384 -0.000002704 0.000000984 35 1 -0.000000239 0.000002041 -0.000002407 36 1 -0.000000142 0.000001457 -0.000002700 37 1 0.000000140 0.000000666 -0.000004042 38 1 -0.000000420 0.000001607 0.000001893 39 1 -0.000000576 0.000002889 0.000000851 40 1 0.000000408 -0.000001601 0.000000106 41 1 -0.000000760 0.000003472 0.000001029 42 1 0.000000283 -0.000003209 0.000003499 43 1 0.000000875 -0.000003734 -0.000002106 44 1 -0.000000620 0.000001042 0.000006223 45 1 0.000000649 -0.000002337 -0.000002437 46 1 -0.000000310 0.000001938 -0.000000738 47 1 0.000000369 -0.000000968 -0.000002172 48 1 -0.000000626 0.000003367 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000092 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 16 17 18 112 DE= 3.14D-11 DEPred=-3.25D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00277 0.00363 0.00480 0.00611 Eigenvalues --- 0.00922 0.00941 0.01337 0.01496 0.01508 Eigenvalues --- 0.01606 0.01851 0.01973 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02187 0.02191 0.02198 Eigenvalues --- 0.02203 0.02215 0.02220 0.02239 0.02249 Eigenvalues --- 0.02273 0.02283 0.02309 0.02316 0.02489 Eigenvalues --- 0.02505 0.02738 0.02804 0.03075 0.04101 Eigenvalues --- 0.04883 0.05167 0.05326 0.05636 0.05705 Eigenvalues --- 0.05747 0.05887 0.06716 0.07016 0.07211 Eigenvalues --- 0.07844 0.08006 0.08807 0.09242 0.12354 Eigenvalues --- 0.14216 0.14960 0.15337 0.15962 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16008 0.16015 Eigenvalues --- 0.16047 0.16056 0.16107 0.16306 0.17291 Eigenvalues --- 0.17734 0.20261 0.20598 0.20834 0.22062 Eigenvalues --- 0.22471 0.22772 0.23112 0.23780 0.24079 Eigenvalues --- 0.24250 0.24494 0.24923 0.25001 0.25197 Eigenvalues --- 0.25441 0.25888 0.26741 0.26947 0.28050 Eigenvalues --- 0.28558 0.29318 0.30274 0.31219 0.31627 Eigenvalues --- 0.32630 0.33665 0.34066 0.34318 0.34559 Eigenvalues --- 0.34577 0.34685 0.35009 0.35101 0.35227 Eigenvalues --- 0.35457 0.35483 0.35533 0.35623 0.35673 Eigenvalues --- 0.35704 0.35871 0.35932 0.36397 0.36732 Eigenvalues --- 0.37226 0.40131 0.40977 0.42232 0.42726 Eigenvalues --- 0.42890 0.43390 0.44464 0.46023 0.46181 Eigenvalues --- 0.46625 0.46903 0.47287 0.47566 0.47696 Eigenvalues --- 0.48138 0.49601 0.50198 0.51598 0.52390 Eigenvalues --- 0.52987 0.53351 0.55522 0.56540 0.60652 Eigenvalues --- 0.63795 0.66143 1.30731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.31057363D-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= 1.12599554D-03 Quartic linear search produced a step of -0.69815. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64407 0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 0.00000 1.89556 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A49 2.11466 -0.00000 -0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 -0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 -0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 0.00000 -0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 -0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A81 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10048 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A84 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 0.00000 0.00000 -0.00000 0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 -0.00000 0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D5 -2.90006 0.00000 -0.00000 0.00000 -0.00000 -2.90006 D6 -0.82119 -0.00000 -0.00000 0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 -0.00000 0.00000 -0.00000 1.30089 D8 3.02892 0.00000 0.00002 0.00000 0.00002 3.02895 D9 0.01403 0.00000 -0.00000 -0.00000 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0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.791985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757816 -1.550703 2.613055 2 9 0 -3.555458 -0.924280 1.740456 3 9 0 -6.938798 -0.986711 -1.491131 4 8 0 -0.783502 0.306806 -1.221870 5 7 0 -2.203782 2.004652 0.784475 6 7 0 1.569204 -1.036957 0.238671 7 7 0 -1.994663 2.742603 -0.325320 8 7 0 -3.829731 3.466287 0.764782 9 7 0 8.696814 0.780414 -1.731146 10 6 0 -1.506662 -0.179499 -0.116714 11 6 0 -0.867567 -1.537869 0.290955 12 6 0 -1.387736 0.834065 1.046902 13 6 0 -2.976275 -0.397515 -0.489786 14 6 0 -0.783455 -2.491134 -0.903795 15 6 0 0.498720 -1.349542 0.899598 16 6 0 -3.934628 -0.764329 0.453201 17 6 0 -3.420326 -0.237595 -1.803040 18 6 0 2.669099 -0.932662 1.066653 19 6 0 -5.270063 -0.968424 0.152993 20 6 0 -4.752098 -0.433372 -2.158059 21 6 0 -3.306613 2.438582 1.412912 22 6 0 2.416194 -1.173740 2.389667 23 6 0 -5.651863 -0.795517 -1.168829 24 6 0 3.973883 -0.574163 0.479469 25 6 0 -2.993496 3.608017 -0.292608 26 6 0 5.158069 -0.666422 1.223118 27 6 0 4.034248 -0.131967 -0.848394 28 6 0 6.375321 -0.316886 0.660567 29 6 0 5.247057 0.218578 -1.422318 30 6 0 6.420955 0.127792 -0.666387 31 6 0 7.681614 0.489280 -1.256095 32 1 0 -1.519498 -1.969439 1.057615 33 1 0 -0.343404 1.144275 1.131731 34 1 0 -1.718785 0.407364 1.993564 35 1 0 -0.125092 -2.073250 -1.666088 36 1 0 -1.773500 -2.650976 -1.336791 37 1 0 -0.383537 -3.455388 -0.583200 38 1 0 -1.026486 1.241686 -1.341726 39 1 0 -2.695109 0.039252 -2.559141 40 1 0 -5.980299 -1.248887 0.920522 41 1 0 -5.093701 -0.310243 -3.178586 42 1 0 -3.674675 1.985524 2.322983 43 1 0 3.095487 -1.143393 3.228637 44 1 0 -3.115054 4.364795 -1.054185 45 1 0 5.135344 -1.025008 2.246374 46 1 0 3.117378 -0.064768 -1.421891 47 1 0 7.289537 -0.391479 1.238422 48 1 0 5.290717 0.562963 -2.449444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531297 4.239656 6.295503 0.000000 5 N 4.975471 3.364456 6.045412 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078004 4.876958 7 N 5.885802 4.488825 6.301696 2.864231 1.349055 8 N 7.044990 4.506023 5.880870 4.817532 2.186429 9 N 9.345260 12.848198 15.736986 9.505792 11.253893 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569782 2.876076 6.369547 2.406330 1.450888 13 C 4.990081 2.363666 4.129338 2.416664 2.826816 14 C 3.953248 4.138974 6.363686 2.815962 5.007962 15 C 1.744572 4.162242 7.820737 2.981310 4.308990 16 C 5.225168 1.351436 3.585376 3.725961 3.282198 17 C 6.219568 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260926 9.942679 4.323664 5.696702 19 C 6.536534 2.337062 2.342682 4.862683 4.317409 20 C 7.373676 4.107476 2.352155 4.144160 4.593079 21 C 5.820165 3.387927 5.775713 4.225238 1.341441 22 C 1.715290 6.012016 10.129731 5.047105 5.832924 23 C 7.480437 3.588236 1.340386 4.991880 4.852382 24 C 3.981069 7.642228 11.096850 5.128682 6.701259 25 C 7.009108 4.999086 6.173604 4.079900 2.086752 26 C 4.698521 8.732679 12.401772 6.498262 7.843717 27 C 4.972871 8.058135 11.025037 4.852085 6.792969 28 C 6.073787 10.007771 13.503491 7.428413 8.888527 29 C 6.290300 9.423032 12.245510 6.034534 7.973393 30 C 6.755977 10.316422 13.431505 7.228057 8.945037 31 C 8.189678 11.715343 14.696606 8.467152 10.206926 32 H 2.789426 2.388255 6.068828 3.304396 4.041813 33 H 3.266483 3.868690 7.410785 2.536627 2.078904 34 H 3.217351 2.282697 6.429237 3.350206 2.061176 35 H 4.400415 4.969114 6.902013 2.509084 5.191868 36 H 4.818656 3.953013 5.428988 3.121182 5.134178 37 H 3.891858 4.676213 7.063296 3.836923 5.915730 38 H 5.159598 4.537285 6.320088 0.973348 2.547326 39 H 6.418899 4.489447 4.494679 2.348217 3.909471 40 H 6.953989 2.580216 2.608357 5.832385 4.986592 41 H 8.325989 5.190396 2.590270 4.773604 5.423672 42 H 5.677676 2.969933 5.834050 4.872674 2.128590 43 H 2.451438 6.818927 11.089979 6.079198 6.630714 44 H 7.964978 5.998190 6.591703 4.683110 3.127517 45 H 4.424202 8.706097 12.639435 6.988217 8.073336 46 H 4.904724 7.434106 10.098587 3.923639 6.120890 47 H 6.774718 10.869675 14.500010 8.468448 9.801563 48 H 7.116437 9.900605 12.364502 6.202314 8.288801 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960575 13.052122 0.000000 10 C 3.212863 2.969907 4.411966 10.374910 0.000000 11 C 2.488272 4.469070 5.834425 10.046926 1.555573 12 C 3.591302 2.427730 3.601601 10.460334 1.547726 13 C 4.647679 3.294079 4.151059 11.797860 1.531821 14 C 2.992469 5.403117 6.896000 10.062955 2.546798 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514754 4.082663 4.243371 12.911659 2.561610 17 C 5.450044 3.619082 4.525491 12.160041 2.551310 18 C 1.380651 6.098839 7.853449 6.862628 4.405064 19 C 6.840147 4.972801 4.702712 14.201481 3.854650 20 C 6.787304 4.587941 4.959950 13.510321 3.842446 21 C 6.101788 2.198885 1.322838 12.518662 3.526178 22 C 2.315790 6.493424 7.948690 7.761830 4.760174 23 C 7.360922 5.157996 5.022151 14.445910 4.320777 24 C 2.460619 6.875476 8.792214 5.387743 5.526986 25 C 6.532708 1.321998 1.355526 12.113136 4.072701 26 C 3.739837 8.073456 9.903025 4.831535 6.815489 27 C 2.842034 6.699591 8.797268 4.832310 5.589213 28 C 4.878039 8.965996 10.884225 3.509087 7.921408 29 C 4.226328 7.747038 9.885297 3.508827 6.890268 30 C 5.071021 8.819080 10.875217 2.595990 7.952590 31 C 6.474973 9.978684 12.060579 1.158044 9.282773 32 H 3.328705 4.933724 5.913548 10.941295 2.140817 33 H 3.035358 2.721085 4.204862 9.489679 2.159668 34 H 3.997072 3.302526 3.914461 11.067852 2.200609 35 H 2.751845 5.337171 7.093656 9.272198 2.809909 36 H 4.032469 5.492057 6.787165 11.025309 2.769113 37 H 3.215195 6.409160 7.848751 10.085266 3.494348 38 H 3.798352 2.055042 4.152638 9.742022 1.936748 39 H 5.212519 3.576127 4.907178 11.445996 2.725016 40 H 7.583194 5.776627 5.184792 15.052145 4.715175 41 H 7.523301 5.202406 5.604458 13.909095 4.717944 42 H 6.401407 3.226317 2.155155 13.074479 3.916596 43 H 3.358685 7.324015 8.676311 7.724982 5.770636 44 H 7.265857 2.101910 2.150981 12.362293 4.910844 45 H 4.092476 8.464366 10.136045 5.635982 7.100374 46 H 2.469708 5.934371 8.093961 5.651556 4.806079 47 H 5.842804 9.922909 11.778999 3.488853 8.902497 48 H 4.861622 7.895536 10.096688 3.487798 7.224766 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494032 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424886 5.880402 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854390 5.829368 20 C 4.723046 4.816337 2.436794 4.643025 6.144894 21 C 4.797906 2.527950 3.431156 6.002963 5.393880 22 C 3.914111 4.506016 6.162183 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572436 7.019641 5.312294 3.585314 25 C 5.598237 3.473840 4.010418 6.515940 6.180155 26 C 6.159272 6.717892 8.317085 6.569250 4.720259 27 C 5.225176 5.824368 7.024710 5.364607 4.127701 28 C 7.354376 7.857417 9.422429 7.643472 5.971428 29 C 6.588553 7.106077 8.298938 6.631627 5.513346 30 C 7.537472 8.025573 9.413558 7.669333 6.301403 31 C 8.921389 9.363534 10.722137 8.981335 7.721543 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033284 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766271 3.750233 39 H 3.735007 3.917206 2.133553 3.577352 4.908378 40 H 5.159447 5.044432 3.426071 5.646105 6.479835 41 H 5.604015 5.735709 3.423558 5.339398 6.999064 42 H 4.941992 2.860827 3.752107 6.229905 5.528645 43 H 4.948877 5.363729 7.158862 5.825770 3.494298 44 H 6.457712 4.456933 4.797645 7.243116 7.037775 45 H 6.334163 6.888066 8.583629 6.863328 4.839153 46 H 4.580791 5.215255 6.173503 4.623005 3.727911 47 H 8.291577 8.765484 10.410266 8.612251 6.866431 48 H 7.060294 7.543186 8.550201 6.972239 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402071 4.185356 6.869812 4.129191 4.805141 22 C 6.652101 7.247077 1.368373 8.007709 8.521406 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745803 1.475049 9.258108 9.116969 25 C 4.534244 4.153591 7.384465 5.130802 4.785960 26 C 9.125760 9.106613 2.508055 10.487245 10.473685 27 C 8.099198 7.516194 2.484381 9.395352 8.888528 28 C 10.321737 10.101008 3.778912 11.674635 11.479446 29 C 9.422686 8.687725 3.763801 10.700485 10.047360 30 C 10.454064 9.913440 4.266663 11.770853 11.286146 31 C 11.808060 11.139145 5.704593 13.109400 12.500480 32 H 2.765946 3.846528 4.315012 3.985863 4.811419 33 H 4.123113 4.471006 3.659655 5.449165 5.722610 34 H 2.942031 4.210157 4.680637 4.229902 5.209971 35 H 4.551618 3.774514 4.071402 5.567803 4.933601 36 H 3.381417 2.958688 5.335337 4.156488 3.803195 37 H 4.574513 4.589585 4.290075 5.532188 5.540495 38 H 3.962720 2.851588 4.917868 5.012655 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335469 4.693721 7.094902 3.997490 5.204962 43 H 7.567645 8.282153 2.213683 8.914742 9.544905 44 H 5.408496 4.672897 8.125111 5.877462 5.188531 45 H 9.249205 9.498277 2.735440 10.614044 10.840229 46 H 7.330494 6.551085 2.673395 8.581726 7.912424 47 H 11.257774 11.134422 4.655195 12.619611 12.511547 48 H 9.761867 8.771602 4.633866 10.983984 10.096322 21 22 23 24 25 21 C 0.000000 22 C 6.837649 0.000000 23 C 4.756573 8.826069 0.000000 24 C 7.934330 2.536680 9.768361 0.000000 25 C 2.091511 7.702242 5.217834 8.162787 0.000000 26 C 9.018200 3.022596 11.072160 1.401365 9.328251 27 C 8.099967 3.766753 9.714100 1.400857 7.980323 28 C 10.094478 4.404393 12.174931 2.421961 10.202359 29 C 9.280744 4.948086 10.948932 2.422024 8.981717 30 C 10.212190 5.203034 12.118494 2.791753 10.044080 31 C 11.474516 6.616786 13.395519 4.229699 11.163010 32 H 4.769766 4.230505 4.838552 5.697218 5.924844 33 H 3.245752 3.817195 6.102058 4.692275 3.888669 34 H 2.642764 4.444641 5.188137 5.971797 4.134688 35 H 6.321309 4.869948 5.694302 4.863360 6.510835 36 H 5.984556 5.798469 4.302632 6.375293 6.461710 37 H 6.875153 4.677857 5.930694 5.330838 7.535782 38 H 3.770884 5.622243 5.057095 5.622966 3.251045 39 H 4.680591 7.217165 3.372270 7.354243 4.238194 40 H 4.581318 8.524384 2.163054 9.986768 5.829424 41 H 5.641948 9.388800 2.141532 9.781211 5.300235 42 H 1.081185 6.861784 4.882235 8.273511 3.152428 43 H 7.557400 1.079922 9.796676 2.941688 8.488272 44 H 3.135850 8.551619 5.751292 8.774875 1.080504 45 H 9.162846 2.726982 11.317248 2.161991 9.694812 46 H 7.454565 4.031060 8.803274 2.146684 7.218546 47 H 10.968961 5.068212 13.169585 3.406310 11.139156 48 H 9.609882 5.890332 11.100699 3.406705 9.085839 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075689 7.531517 8.391744 33 H 5.792511 4.971270 6.891898 6.215571 7.072695 34 H 7.002694 6.439331 8.235046 7.760595 8.567897 35 H 6.183726 4.662329 7.124150 5.845672 6.978160 36 H 7.651029 6.349321 8.708657 7.584845 8.678714 37 H 6.461464 5.534644 7.555086 6.775377 7.690723 38 H 6.961898 5.267004 7.824645 6.356932 7.560504 39 H 8.745049 6.945518 9.631514 8.025118 9.310907 40 H 11.157691 10.230725 12.393448 11.562693 12.577942 41 H 11.162466 9.422368 12.094528 10.502161 11.793655 42 H 9.287620 8.600516 10.443521 9.835988 10.691550 43 H 2.916136 4.304234 4.246812 5.302414 5.276918 44 H 9.947051 8.448416 10.720342 9.340853 10.442128 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398311 3.329251 0.000000 34 H 9.946582 2.562208 1.782545 0.000000 35 H 8.226743 3.061651 4.269417 4.699613 0.000000 36 H 9.963277 2.502437 4.747916 4.521914 1.777485 37 H 9.003325 2.488117 4.909124 4.831507 1.774753 38 H 8.740964 4.038715 2.567893 3.507068 3.450583 39 H 10.467895 4.300910 4.513771 4.670743 3.444590 40 H 13.942982 4.520701 6.127514 4.696285 6.453959 41 H 12.943873 5.785607 6.577216 6.217407 5.484789 42 H 12.000576 4.678426 3.636502 2.534681 6.707151 43 H 6.618988 5.166602 4.632106 5.206483 5.932546 44 H 11.472943 6.864985 4.778286 5.186482 7.124796 45 H 4.587357 6.825835 5.997074 7.006760 6.639153 46 H 4.600729 5.592525 4.467637 5.939420 3.821942 47 H 2.674336 8.951076 7.786637 9.075145 8.138873 48 H 2.673181 8.067934 6.701198 8.300461 6.074064 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801172 0.000000 39 H 3.095292 4.632518 2.390032 0.000000 40 H 4.975789 6.201094 5.988404 4.955787 0.000000 41 H 4.460378 6.230056 4.724910 2.501819 4.297649 42 H 6.205284 6.991495 4.582170 5.346275 4.212388 43 H 6.842731 5.655001 6.600566 8.272124 9.365277 44 H 7.148474 8.296883 3.768104 4.599083 6.604734 45 H 7.950784 6.661177 7.482012 9.248871 11.196674 46 H 5.533209 4.945312 4.345671 5.923611 9.468725 47 H 9.688947 8.460610 8.858930 10.691126 13.301307 48 H 7.840317 7.199110 6.449400 8.003732 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.431176 7.513016 0.000000 44 H 5.503099 4.168857 9.340959 0.000000 45 H 11.600621 9.310510 2.267128 10.392917 0.000000 46 H 8.400479 8.022453 4.774025 7.655027 4.295394 47 H 13.147666 11.271218 4.702807 11.667635 2.461276 48 H 10.446543 10.255632 6.322285 9.330469 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733691028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 494 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3361 2950. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003157 -0.000001957 2 9 0.000000459 -0.000002418 -0.000000160 3 9 -0.000000301 0.000001275 0.000000607 4 8 -0.000000339 0.000001410 0.000000696 5 7 0.000000047 -0.000001137 0.000003086 6 7 0.000000206 -0.000000218 -0.000001534 7 7 -0.000000280 0.000000150 0.000003936 8 7 -0.000000056 -0.000001187 0.000005265 9 7 -0.000000487 0.000002746 -0.000001067 10 6 0.000000018 -0.000000045 0.000000284 11 6 0.000000122 -0.000000413 -0.000001569 12 6 0.000000179 -0.000001380 0.000001466 13 6 -0.000000170 0.000000357 0.000000332 14 6 -0.000000043 0.000000980 -0.000002770 15 6 0.000000320 -0.000001081 -0.000001677 16 6 0.000000202 -0.000000876 0.000000137 17 6 -0.000000424 0.000001943 0.000000695 18 6 0.000000320 -0.000001109 -0.000001701 19 6 0.000000128 -0.000000606 0.000000229 20 6 -0.000000484 0.000002267 0.000000755 21 6 0.000000222 -0.000002045 0.000003913 22 6 0.000000714 -0.000002756 -0.000001946 23 6 -0.000000236 0.000000971 0.000000525 24 6 0.000000150 -0.000000297 -0.000001595 25 6 -0.000000411 0.000000146 0.000005323 26 6 0.000000287 -0.000001120 -0.000001989 27 6 -0.000000254 0.000001272 -0.000000990 28 6 0.000000161 -0.000000369 -0.000001665 29 6 -0.000000510 0.000002076 -0.000000988 30 6 -0.000000206 0.000001266 -0.000001285 31 6 -0.000000148 0.000002151 -0.000001324 32 1 0.000000421 -0.000001414 -0.000001944 33 1 0.000000184 -0.000001428 0.000001580 34 1 0.000000472 -0.000002600 0.000001015 35 1 -0.000000248 0.000002020 -0.000002399 36 1 -0.000000118 0.000001475 -0.000002689 37 1 0.000000124 0.000000669 -0.000004026 38 1 -0.000000422 0.000001554 0.000001873 39 1 -0.000000628 0.000002897 0.000000826 40 1 0.000000322 -0.000001603 0.000000058 41 1 -0.000000773 0.000003479 0.000000982 42 1 0.000000410 -0.000003135 0.000003454 43 1 0.000000871 -0.000003728 -0.000002075 44 1 -0.000000581 0.000001028 0.000006210 45 1 0.000000632 -0.000002337 -0.000002435 46 1 -0.000000324 0.000001920 -0.000000739 47 1 0.000000361 -0.000000947 -0.000002176 48 1 -0.000000622 0.000003351 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001705 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 0.000000059 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 16 17 18 113 DE= -2.68D-11 DEPred=-4.79D-11 R= 5.60D-01 Trust test= 5.60D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00106 0.00272 0.00390 0.00463 0.00608 Eigenvalues --- 0.00924 0.00945 0.01360 0.01498 0.01512 Eigenvalues --- 0.01605 0.01852 0.01972 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02187 0.02192 0.02198 Eigenvalues --- 0.02202 0.02214 0.02219 0.02239 0.02251 Eigenvalues --- 0.02273 0.02282 0.02310 0.02315 0.02494 Eigenvalues --- 0.02506 0.02753 0.02809 0.03073 0.04102 Eigenvalues --- 0.04888 0.05173 0.05318 0.05636 0.05703 Eigenvalues --- 0.05747 0.05867 0.06738 0.07086 0.07249 Eigenvalues --- 0.07846 0.08003 0.08810 0.09259 0.12355 Eigenvalues --- 0.14379 0.14932 0.15241 0.15962 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16009 0.16015 Eigenvalues --- 0.16044 0.16055 0.16106 0.16306 0.17265 Eigenvalues --- 0.17768 0.20274 0.20614 0.20871 0.22064 Eigenvalues --- 0.22483 0.22771 0.23089 0.23748 0.24089 Eigenvalues --- 0.24260 0.24520 0.24922 0.25002 0.25186 Eigenvalues --- 0.25443 0.25882 0.26742 0.26957 0.28055 Eigenvalues --- 0.28561 0.29327 0.30302 0.31194 0.31698 Eigenvalues --- 0.32616 0.33711 0.34063 0.34302 0.34560 Eigenvalues --- 0.34577 0.34676 0.35010 0.35095 0.35213 Eigenvalues --- 0.35460 0.35483 0.35535 0.35622 0.35683 Eigenvalues --- 0.35705 0.35871 0.35931 0.36395 0.36742 Eigenvalues --- 0.37202 0.40179 0.41072 0.42237 0.42809 Eigenvalues --- 0.42923 0.43431 0.44418 0.46027 0.46234 Eigenvalues --- 0.46627 0.46912 0.47281 0.47557 0.47703 Eigenvalues --- 0.48141 0.49576 0.50318 0.51607 0.52316 Eigenvalues --- 0.52981 0.53349 0.55502 0.56542 0.60697 Eigenvalues --- 0.63798 0.66201 1.30706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.81661981D-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: 0.24650 0.75350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.090995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550707 2.613051 2 9 0 -3.555457 -0.924282 1.740456 3 9 0 -6.938801 -0.986710 -1.491128 4 8 0 -0.783505 0.306806 -1.221873 5 7 0 -2.203779 2.004651 0.784476 6 7 0 1.569203 -1.036958 0.238669 7 7 0 -1.994662 2.742602 -0.325320 8 7 0 -3.829721 3.466293 0.764793 9 7 0 8.696815 0.780415 -1.731142 10 6 0 -1.506663 -0.179501 -0.116717 11 6 0 -0.867568 -1.537871 0.290950 12 6 0 -1.387734 0.834062 1.046900 13 6 0 -2.976277 -0.397515 -0.489787 14 6 0 -0.783455 -2.491134 -0.903803 15 6 0 0.498719 -1.349545 0.899594 16 6 0 -3.934628 -0.764330 0.453201 17 6 0 -3.420329 -0.237594 -1.803041 18 6 0 2.669097 -0.932663 1.066652 19 6 0 -5.270064 -0.968425 0.152995 20 6 0 -4.752102 -0.433371 -2.158058 21 6 0 -3.306605 2.438586 1.412919 22 6 0 2.416191 -1.173743 2.389665 23 6 0 -5.651866 -0.795517 -1.168827 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993491 3.608020 -0.292601 26 6 0 5.158065 -0.666406 1.223125 27 6 0 4.034249 -0.131982 -0.848398 28 6 0 6.375318 -0.316870 0.660574 29 6 0 5.247058 0.218563 -1.422321 30 6 0 6.420954 0.127793 -0.666385 31 6 0 7.681613 0.489281 -1.256092 32 1 0 -1.519500 -1.969443 1.057608 33 1 0 -0.343401 1.144271 1.131727 34 1 0 -1.718781 0.407361 1.993562 35 1 0 -0.125090 -2.073248 -1.666094 36 1 0 -1.773499 -2.650975 -1.336800 37 1 0 -0.383537 -3.455388 -0.583208 38 1 0 -1.026488 1.241685 -1.341728 39 1 0 -2.695113 0.039253 -2.559142 40 1 0 -5.980299 -1.248888 0.920524 41 1 0 -5.093705 -0.310242 -3.178584 42 1 0 -3.674663 1.985528 2.322992 43 1 0 3.095483 -1.143397 3.228636 44 1 0 -3.115050 4.364799 -1.054178 45 1 0 5.135338 -1.024979 2.246385 46 1 0 3.117381 -0.064795 -1.421899 47 1 0 7.289532 -0.391450 1.238433 48 1 0 5.290721 0.562937 -2.449452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531298 4.239657 6.295503 0.000000 5 N 4.975468 3.364458 6.045416 2.987523 0.000000 6 N 2.561247 5.341368 8.682215 3.078006 4.876955 7 N 5.885800 4.488825 6.301698 2.864230 1.349055 8 N 7.044985 4.506028 5.880884 4.817535 2.186429 9 N 9.345261 12.848197 15.736989 9.505794 11.253890 10 C 3.802590 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569779 2.876077 6.369548 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953248 4.138977 6.363689 2.815961 5.007963 15 C 1.744572 4.162240 7.820736 2.981312 4.308988 16 C 5.225165 1.351436 3.585376 3.725961 3.282200 17 C 6.219566 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260923 9.942679 4.323666 5.696697 19 C 6.536530 2.337062 2.342681 4.862683 4.317413 20 C 7.373675 4.107476 2.352155 4.144160 4.593082 21 C 5.820160 3.387932 5.775724 4.225240 1.341441 22 C 1.715290 6.012012 10.129729 5.047106 5.832919 23 C 7.480434 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642226 11.096851 5.128684 6.701254 25 C 7.009105 4.999089 6.173612 4.079902 2.086752 26 C 4.698521 8.732675 12.401771 6.498262 7.843705 27 C 4.972871 8.058136 11.025040 4.852089 6.792972 28 C 6.073787 10.007767 13.503491 7.428413 8.888516 29 C 6.290300 9.423032 12.245513 6.034539 7.973396 30 C 6.755978 10.316421 13.431507 7.228059 8.945033 31 C 8.189679 11.715341 14.696609 8.467154 10.206922 32 H 2.789426 2.388256 6.068826 3.304396 4.041814 33 H 3.266481 3.868691 7.410786 2.536626 2.078904 34 H 3.217346 2.282699 6.429238 3.350206 2.061176 35 H 4.400415 4.969117 6.902017 2.509083 5.191868 36 H 4.818657 3.953018 5.428991 3.121180 5.134180 37 H 3.891859 4.676216 7.063298 3.836922 5.915731 38 H 5.159599 4.537285 6.320088 0.973348 2.547327 39 H 6.418899 4.489447 4.494679 2.348216 3.909473 40 H 6.953984 2.580216 2.608357 5.832386 4.986595 41 H 8.325987 5.190396 2.590270 4.773604 5.423675 42 H 5.677670 2.969941 5.834064 4.872676 2.128590 43 H 2.451438 6.818922 11.089976 6.079199 6.630709 44 H 7.964976 5.998192 6.591711 4.683112 3.127517 45 H 4.424201 8.706091 12.639434 6.988216 8.073318 46 H 4.904725 7.434109 10.098590 3.923647 6.120902 47 H 6.774718 10.869670 14.500010 8.468447 9.801547 48 H 7.116438 9.900607 12.364506 6.202320 8.288809 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614844 10.960574 13.052116 0.000000 10 C 3.212863 2.969907 4.411969 10.374911 0.000000 11 C 2.488273 4.469070 5.834427 10.046926 1.555572 12 C 3.591299 2.427730 3.601601 10.460330 1.547726 13 C 4.647680 3.294079 4.151067 11.797862 1.531821 14 C 2.992469 5.403116 6.896006 10.062954 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082664 4.243380 12.911659 2.561610 17 C 5.450046 3.619083 4.525500 12.160045 2.551310 18 C 1.380651 6.098836 7.853443 6.862628 4.405064 19 C 6.840147 4.972803 4.702724 14.201483 3.854650 20 C 6.787305 4.587942 4.959962 13.510325 3.842446 21 C 6.101784 2.198885 1.322839 12.518655 3.526181 22 C 2.315790 6.493421 7.948683 7.761831 4.760173 23 C 7.360923 5.157997 5.022164 14.445913 4.320777 24 C 2.460618 6.875473 8.792208 5.387743 5.526986 25 C 6.532706 1.321998 1.355526 12.113133 4.072702 26 C 3.739838 8.073445 9.903008 4.831535 6.815487 27 C 2.842032 6.699598 8.797272 4.832310 5.589215 28 C 4.878039 8.965987 10.884209 3.509086 7.921406 29 C 4.226327 7.747044 9.885299 3.508827 6.890270 30 C 5.071021 8.819078 10.875210 2.595990 7.952590 31 C 6.474973 9.978682 12.060572 1.158044 9.282773 32 H 3.328705 4.933724 5.913551 10.941294 2.140817 33 H 3.035353 2.721086 4.204861 9.489674 2.159667 34 H 3.997068 3.302526 3.914461 11.067847 2.200609 35 H 2.751845 5.337170 7.093660 9.272197 2.809909 36 H 4.032470 5.492057 6.787173 11.025308 2.769114 37 H 3.215195 6.409159 7.848756 10.085265 3.494348 38 H 3.798353 2.055042 4.152641 9.742024 1.936747 39 H 5.212521 3.576128 4.907187 11.446001 2.725015 40 H 7.583194 5.776628 5.184802 15.052145 4.715175 41 H 7.523303 5.202408 5.604471 13.909100 4.717944 42 H 6.401403 3.226317 2.155155 13.074470 3.916600 43 H 3.358685 7.324013 8.676302 7.724984 5.770635 44 H 7.265856 2.101910 2.150981 12.362291 4.910845 45 H 4.092478 8.464350 10.136021 5.635981 7.100370 46 H 2.469705 5.934387 8.093975 5.651556 4.806084 47 H 5.842805 9.922896 11.778977 3.488852 8.902494 48 H 4.861620 7.895548 10.096698 3.487799 7.224770 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064965 1.393635 3.840990 4.494031 17 C 3.548536 3.660881 1.395490 3.583320 4.888723 18 C 3.670965 4.424882 5.880402 4.269852 2.216357 19 C 4.441315 4.372701 2.449605 4.854392 5.829367 20 C 4.723046 4.816338 2.436794 4.643027 6.144894 21 C 4.797909 2.527950 3.431162 6.002968 5.393879 22 C 3.914111 4.506012 6.162182 4.777047 2.434731 23 C 5.056832 5.074229 2.788956 5.162052 6.512681 24 C 4.940031 5.572432 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159274 6.717882 8.317084 6.569255 4.720260 27 C 5.225174 5.824371 7.024713 5.364601 4.127700 28 C 7.354377 7.857408 9.422428 7.643476 5.971429 29 C 6.588551 7.106079 8.298941 6.631622 5.513346 30 C 7.537472 8.025570 9.413559 7.669332 6.301404 31 C 8.921389 9.363531 10.722138 8.981334 7.721543 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721651 1.089879 2.897610 4.203669 3.033281 35 H 2.160537 4.172176 3.510134 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577352 4.908379 40 H 5.159448 5.044434 3.426071 5.646108 6.479834 41 H 5.604015 5.735710 3.423558 5.339399 6.999064 42 H 4.941996 2.860827 3.752115 6.229911 5.528643 43 H 4.948877 5.363725 7.158860 5.825771 3.494298 44 H 6.457713 4.456933 4.797648 7.243119 7.037775 45 H 6.334166 6.888052 8.583626 6.863337 4.839155 46 H 4.580788 5.215264 6.173508 4.622993 3.727909 47 H 8.291579 8.765472 10.410265 8.612256 6.866432 48 H 7.060291 7.543192 8.550205 6.972230 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402079 4.185364 6.869806 4.129201 4.805151 22 C 6.652098 7.247077 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534248 4.153597 7.384462 5.130807 4.785967 26 C 9.125757 9.106613 2.508055 10.487243 10.473686 27 C 8.099200 7.516198 2.484381 9.395354 8.888532 28 C 10.321735 10.101009 3.778912 11.674634 11.479448 29 C 9.422687 8.687729 3.763800 10.700487 10.047364 30 C 10.454064 9.913443 4.266664 11.770853 11.286149 31 C 11.808061 11.139149 5.704593 13.109400 12.500484 32 H 2.765945 3.846526 4.315013 3.985862 4.811417 33 H 4.123114 4.471006 3.659650 5.449166 5.722611 34 H 2.942032 4.210158 4.680631 4.229903 5.209972 35 H 4.551621 3.774517 4.071402 5.567807 4.933605 36 H 3.381422 2.958689 5.335338 4.156493 3.803197 37 H 4.574515 4.589586 4.290076 5.532190 5.540496 38 H 3.962720 2.851588 4.917869 5.012656 4.165622 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335479 4.693730 7.094894 3.997503 5.204974 43 H 7.567641 8.282153 2.213683 8.914738 9.544904 44 H 5.408500 4.672902 8.125108 5.877468 5.188538 45 H 9.249201 9.498277 2.735441 10.614041 10.840229 46 H 7.330497 6.551091 2.673395 8.581729 7.912429 47 H 11.257771 11.134422 4.655195 12.619609 12.511548 48 H 9.761870 8.771607 4.633866 10.983987 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756583 8.826067 0.000000 24 C 7.934322 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217841 8.162783 0.000000 26 C 9.018183 3.022595 11.072159 1.401365 9.328237 27 C 8.099970 3.766753 9.714102 1.400856 7.980329 28 C 10.094463 4.404393 12.174932 2.421961 10.202347 29 C 9.280746 4.948087 10.948935 2.422024 8.981722 30 C 10.212183 5.203035 12.118496 2.791753 10.044076 31 C 11.474509 6.616787 13.395521 4.229699 11.163006 32 H 4.769770 4.230505 4.838550 5.697218 5.924846 33 H 3.245750 3.817191 6.102059 4.692269 3.888669 34 H 2.642764 4.444635 5.188138 5.971791 4.134688 35 H 6.321313 4.869948 5.694306 4.863360 6.510838 36 H 5.984563 5.798470 4.302635 6.375293 6.461714 37 H 6.875157 4.677858 5.930696 5.330839 7.535785 38 H 3.770886 5.622244 5.057095 5.622967 3.251047 39 H 4.680597 7.217166 3.372270 7.354246 4.238199 40 H 4.581327 8.524381 2.163054 9.986767 5.829430 41 H 5.641957 9.388800 2.141532 9.781214 5.300242 42 H 1.081185 6.861774 4.882248 8.273502 3.152428 43 H 7.557391 1.079922 9.796674 2.941689 8.488267 44 H 3.135850 8.551615 5.751299 8.774872 1.080504 45 H 9.162824 2.726980 11.317247 2.161991 9.694791 46 H 7.454576 4.031061 8.803278 2.146684 7.218562 47 H 10.968941 5.068212 13.169584 3.406310 11.139138 48 H 9.609890 5.890334 11.100703 3.406705 9.085852 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075690 7.531516 8.391744 33 H 5.792498 4.971271 6.891887 6.215572 7.072690 34 H 7.002683 6.439332 8.235036 7.760595 8.567892 35 H 6.183730 4.662322 7.124153 5.845665 6.978159 36 H 7.651033 6.349315 8.708660 7.584839 8.678714 37 H 6.461471 5.534636 7.555092 6.775370 7.690722 38 H 6.961895 5.267011 7.824643 6.356938 7.560505 39 H 8.745051 6.945523 9.631517 8.025123 9.310911 40 H 11.157689 10.230726 12.393446 11.562694 12.577942 41 H 11.162468 9.422372 12.094531 10.502166 11.793659 42 H 9.287602 8.600517 10.443505 9.835988 10.691541 43 H 2.916135 4.304236 4.246812 5.302416 5.276919 44 H 9.947038 8.448424 10.720330 9.340860 10.442125 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398307 3.329251 0.000000 34 H 9.946577 2.562210 1.782545 0.000000 35 H 8.226741 3.061651 4.269413 4.699612 0.000000 36 H 9.963276 2.502437 4.747915 4.521916 1.777485 37 H 9.003324 2.488117 4.909122 4.831507 1.774753 38 H 8.740966 4.038715 2.567893 3.507068 3.450582 39 H 10.467900 4.300908 4.513771 4.670744 3.444592 40 H 13.942982 4.520700 6.127515 4.696287 6.453962 41 H 12.943878 5.785605 6.577216 6.217408 5.484793 42 H 12.000567 4.678431 3.636500 2.534681 6.707155 43 H 6.618989 5.166602 4.632103 5.206476 5.932545 44 H 11.472940 6.864986 4.778286 5.186482 7.124798 45 H 4.587357 6.825838 5.997057 7.006744 6.639161 46 H 4.600729 5.592522 4.467646 5.939426 3.821928 47 H 2.674336 8.951078 7.786623 9.075133 8.138879 48 H 2.673181 8.067932 6.701203 8.300464 6.074054 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095291 4.632518 2.390031 0.000000 40 H 4.975794 6.201097 5.988404 4.955787 0.000000 41 H 4.460379 6.230057 4.724910 2.501819 4.297649 42 H 6.205293 6.991501 4.582172 5.346282 4.212401 43 H 6.842732 5.655001 6.600567 8.272125 9.365273 44 H 7.148477 8.296886 3.768105 4.599088 6.604739 45 H 7.950792 6.661191 7.482006 9.248872 11.196670 46 H 5.533198 4.945296 4.345684 5.923617 9.468728 47 H 9.688953 8.460619 8.858925 10.691128 13.301304 48 H 7.840308 7.199098 6.449410 8.003738 11.902745 41 42 43 44 45 41 H 0.000000 42 H 6.127934 0.000000 43 H 10.431175 7.513005 0.000000 44 H 5.503107 4.168857 9.340955 0.000000 45 H 11.600623 9.310485 2.267124 10.392897 0.000000 46 H 8.400484 8.022462 4.774028 7.655046 4.295394 47 H 13.147669 11.271196 4.702806 11.667618 2.461275 48 H 10.446549 10.255637 6.322288 9.330484 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731768864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003169 -0.000001981 2 9 0.000000514 -0.000002412 -0.000000172 3 9 -0.000000339 0.000001270 0.000000592 4 8 -0.000000339 0.000001454 0.000000646 5 7 0.000000001 -0.000001197 0.000003060 6 7 0.000000116 -0.000000267 -0.000001558 7 7 -0.000000250 0.000000219 0.000004001 8 7 -0.000000138 -0.000001292 0.000005272 9 7 -0.000000568 0.000002737 -0.000001075 10 6 -0.000000056 0.000000033 0.000000278 11 6 0.000000204 -0.000000431 -0.000001549 12 6 0.000000209 -0.000001390 0.000001459 13 6 -0.000000133 0.000000353 0.000000354 14 6 -0.000000046 0.000001032 -0.000002733 15 6 0.000000364 -0.000001040 -0.000001680 16 6 0.000000230 -0.000000829 0.000000148 17 6 -0.000000385 0.000001909 0.000000700 18 6 0.000000297 -0.000001128 -0.000001656 19 6 0.000000098 -0.000000609 0.000000195 20 6 -0.000000500 0.000002256 0.000000715 21 6 0.000000225 -0.000001975 0.000003896 22 6 0.000000666 -0.000002755 -0.000001914 23 6 -0.000000202 0.000000983 0.000000584 24 6 0.000000175 -0.000000309 -0.000001572 25 6 -0.000000317 0.000000098 0.000005274 26 6 0.000000373 -0.000001146 -0.000002011 27 6 -0.000000182 0.000001372 -0.000001075 28 6 0.000000157 -0.000000386 -0.000001853 29 6 -0.000000424 0.000002124 -0.000000924 30 6 -0.000000224 0.000001265 -0.000001295 31 6 -0.000000203 0.000002121 -0.000001216 32 1 0.000000397 -0.000001455 -0.000001901 33 1 0.000000198 -0.000001432 0.000001601 34 1 0.000000435 -0.000002591 0.000001027 35 1 -0.000000258 0.000002004 -0.000002404 36 1 -0.000000135 0.000001480 -0.000002699 37 1 0.000000114 0.000000663 -0.000004035 38 1 -0.000000419 0.000001539 0.000001877 39 1 -0.000000642 0.000002914 0.000000823 40 1 0.000000326 -0.000001602 0.000000069 41 1 -0.000000764 0.000003486 0.000000973 42 1 0.000000401 -0.000003147 0.000003417 43 1 0.000000886 -0.000003731 -0.000002055 44 1 -0.000000612 0.000001031 0.000006223 45 1 0.000000636 -0.000002422 -0.000002400 46 1 -0.000000345 0.000001981 -0.000000749 47 1 0.000000342 -0.000001013 -0.000002169 48 1 -0.000000652 0.000003406 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000051 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 16 17 18 114 DE= -4.82D-11 DEPred=-1.09D-11 R= 4.42D+00 Trust test= 4.42D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00259 0.00321 0.00491 0.00616 Eigenvalues --- 0.00935 0.00937 0.01308 0.01492 0.01506 Eigenvalues --- 0.01609 0.01850 0.01977 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02219 0.02239 0.02247 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02488 Eigenvalues --- 0.02504 0.02741 0.02802 0.03109 0.04100 Eigenvalues --- 0.04875 0.05179 0.05318 0.05633 0.05696 Eigenvalues --- 0.05740 0.05900 0.06715 0.06932 0.07232 Eigenvalues --- 0.07839 0.07986 0.08803 0.09238 0.12330 Eigenvalues --- 0.13890 0.14837 0.15289 0.15961 0.15994 Eigenvalues --- 0.16000 0.16002 0.16008 0.16008 0.16015 Eigenvalues --- 0.16045 0.16057 0.16108 0.16303 0.17285 Eigenvalues --- 0.17707 0.19863 0.20627 0.20763 0.22057 Eigenvalues --- 0.22454 0.22768 0.23130 0.23794 0.24056 Eigenvalues --- 0.24245 0.24458 0.24922 0.25002 0.25213 Eigenvalues --- 0.25437 0.25885 0.26713 0.26912 0.27968 Eigenvalues --- 0.28503 0.29299 0.30193 0.31169 0.31519 Eigenvalues --- 0.32556 0.33618 0.34067 0.34316 0.34553 Eigenvalues --- 0.34576 0.34656 0.35005 0.35131 0.35226 Eigenvalues --- 0.35458 0.35484 0.35531 0.35622 0.35649 Eigenvalues --- 0.35703 0.35869 0.35929 0.36380 0.36747 Eigenvalues --- 0.37235 0.40130 0.41018 0.42228 0.42631 Eigenvalues --- 0.42856 0.43326 0.44465 0.46028 0.46196 Eigenvalues --- 0.46632 0.46922 0.47287 0.47577 0.47708 Eigenvalues --- 0.48143 0.49589 0.50173 0.51623 0.52324 Eigenvalues --- 0.52985 0.53373 0.55529 0.56545 0.60708 Eigenvalues --- 0.63816 0.66202 1.30735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.86702125D-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: 0.52508 0.47492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 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D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 -0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 -0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.789052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550697 2.613054 2 9 0 -3.555459 -0.924280 1.740455 3 9 0 -6.938797 -0.986714 -1.491135 4 8 0 -0.783503 0.306811 -1.221869 5 7 0 -2.203785 2.004652 0.784479 6 7 0 1.569205 -1.036957 0.238670 7 7 0 -1.994668 2.742605 -0.325316 8 7 0 -3.829734 3.466287 0.764792 9 7 0 8.696818 0.780404 -1.731147 10 6 0 -1.506663 -0.179497 -0.116714 11 6 0 -0.867566 -1.537867 0.290953 12 6 0 -1.387737 0.834065 1.046903 13 6 0 -2.976275 -0.397513 -0.489787 14 6 0 -0.783454 -2.491131 -0.903799 15 6 0 0.498721 -1.349540 0.899596 16 6 0 -3.934628 -0.764329 0.453199 17 6 0 -3.420326 -0.237594 -1.803042 18 6 0 2.669099 -0.932660 1.066652 19 6 0 -5.270063 -0.968426 0.152991 20 6 0 -4.752097 -0.433373 -2.158061 21 6 0 -3.306615 2.438581 1.412919 22 6 0 2.416193 -1.173736 2.389666 23 6 0 -5.651863 -0.795519 -1.168832 24 6 0 3.973884 -0.574163 0.479468 25 6 0 -2.993501 3.608017 -0.292600 26 6 0 5.158068 -0.666413 1.223122 27 6 0 4.034251 -0.131978 -0.848398 28 6 0 6.375321 -0.316879 0.660570 29 6 0 5.247060 0.218564 -1.422322 30 6 0 6.420957 0.127788 -0.666388 31 6 0 7.681617 0.489272 -1.256096 32 1 0 -1.519498 -1.969439 1.057612 33 1 0 -0.343405 1.144277 1.131732 34 1 0 -1.718785 0.407362 1.993565 35 1 0 -0.125092 -2.073244 -1.666092 36 1 0 -1.773499 -2.650974 -1.336794 37 1 0 -0.383534 -3.455385 -0.583204 38 1 0 -1.026488 1.241690 -1.341724 39 1 0 -2.695109 0.039255 -2.559142 40 1 0 -5.980299 -1.248890 0.920519 41 1 0 -5.093699 -0.310244 -3.178588 42 1 0 -3.674674 1.985521 2.322991 43 1 0 3.095485 -1.143387 3.228637 44 1 0 -3.115062 4.364797 -1.054175 45 1 0 5.135341 -1.024989 2.246380 46 1 0 3.117382 -0.064787 -1.421898 47 1 0 7.289536 -0.391465 1.238428 48 1 0 5.290723 0.562940 -2.449452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531295 4.239656 6.295503 0.000000 5 N 4.975466 3.364454 6.045414 2.987524 0.000000 6 N 2.561247 5.341370 8.682215 3.078006 4.876960 7 N 5.885798 4.488822 6.301696 2.864231 1.349055 8 N 7.044984 4.506020 5.880876 4.817534 2.186429 9 N 9.345261 12.848201 15.736988 9.505795 11.253902 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569777 2.876075 6.369548 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138975 6.363685 2.815963 5.007962 15 C 1.744572 4.162243 7.820736 2.981310 4.308990 16 C 5.225167 1.351436 3.585376 3.725961 3.282197 17 C 6.219566 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260927 9.942679 4.323665 5.696702 19 C 6.536533 2.337062 2.342682 4.862683 4.317410 20 C 7.373675 4.107476 2.352155 4.144160 4.593082 21 C 5.820159 3.387925 5.775719 4.225239 1.341441 22 C 1.715290 6.012015 10.129730 5.047104 5.832921 23 C 7.480436 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642230 11.096850 5.128683 6.701262 25 C 7.009104 4.999083 6.173606 4.079902 2.086752 26 C 4.698521 8.732679 12.401771 6.498262 7.843715 27 C 4.972871 8.058139 11.025038 4.852089 6.792979 28 C 6.073786 10.007771 13.503491 7.428414 8.888528 29 C 6.290300 9.423036 12.245512 6.034539 7.973404 30 C 6.755978 10.316425 13.431506 7.228060 8.945044 31 C 8.189679 11.715346 14.696608 8.467155 10.206933 32 H 2.789426 2.388256 6.068827 3.304396 4.041812 33 H 3.266479 3.868690 7.410786 2.536626 2.078904 34 H 3.217345 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969114 6.902010 2.509084 5.191868 36 H 4.818657 3.953014 5.428986 3.121184 5.134179 37 H 3.891861 4.676215 7.063295 3.836923 5.915730 38 H 5.159596 4.537284 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348217 3.909474 40 H 6.953988 2.580216 2.608357 5.832385 4.986592 41 H 8.325987 5.190396 2.590270 4.773604 5.423674 42 H 5.677669 2.969933 5.834058 4.872675 2.128590 43 H 2.451438 6.818926 11.089978 6.079196 6.630710 44 H 7.964974 5.998186 6.591703 4.683112 3.127517 45 H 4.424201 8.706096 12.639434 6.988216 8.073329 46 H 4.904725 7.434112 10.098588 3.923646 6.120906 47 H 6.774718 10.869675 14.500010 8.468448 9.801560 48 H 7.116438 9.900610 12.364504 6.202321 8.288817 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960587 13.052133 0.000000 10 C 3.212864 2.969906 4.411967 10.374914 0.000000 11 C 2.488272 4.469070 5.834425 10.046926 1.555572 12 C 3.591304 2.427730 3.601601 10.460339 1.547726 13 C 4.647680 3.294077 4.151061 11.797863 1.531821 14 C 2.992468 5.403117 6.896002 10.062952 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514755 4.082660 4.243372 12.911662 2.561610 17 C 5.450044 3.619082 4.525496 12.160044 2.551310 18 C 1.380651 6.098841 7.853450 6.862629 4.405065 19 C 6.840148 4.972799 4.702714 14.201484 3.854650 20 C 6.787304 4.587941 4.959956 13.510323 3.842446 21 C 6.101790 2.198885 1.322838 12.518670 3.526179 22 C 2.315790 6.493423 7.948687 7.761831 4.760173 23 C 7.360922 5.157995 5.022155 14.445912 4.320777 24 C 2.460618 6.875481 8.792218 5.387743 5.526987 25 C 6.532711 1.321998 1.355526 12.113149 4.072701 26 C 3.739838 8.073456 9.903022 4.831536 6.815489 27 C 2.842033 6.699605 8.797281 4.832310 5.589217 28 C 4.878039 8.965998 10.884225 3.509087 7.921409 29 C 4.226328 7.747053 9.885310 3.508827 6.890272 30 C 5.071021 8.819090 10.875225 2.595990 7.952592 31 C 6.474973 9.978695 12.060588 1.158044 9.282776 32 H 3.328705 4.933723 5.913547 10.941294 2.140817 33 H 3.035361 2.721086 4.204862 9.489685 2.159667 34 H 3.997073 3.302526 3.914461 11.067855 2.200609 35 H 2.751845 5.337171 7.093657 9.272197 2.809909 36 H 4.032469 5.492057 6.787168 11.025307 2.769114 37 H 3.215192 6.409160 7.848753 10.085261 3.494348 38 H 3.798355 2.055043 4.152641 9.742029 1.936747 39 H 5.212519 3.576129 4.907184 11.445998 2.725016 40 H 7.583195 5.776624 5.184792 15.052147 4.715175 41 H 7.523301 5.202407 5.604466 13.909096 4.717944 42 H 6.401408 3.226317 2.155155 13.074485 3.916597 43 H 3.358685 7.324013 8.676306 7.724983 5.770635 44 H 7.265861 2.101910 2.150981 12.362308 4.910844 45 H 4.092477 8.464361 10.136036 5.635982 7.100372 46 H 2.469707 5.934391 8.093980 5.651556 4.806085 47 H 5.842804 9.922909 11.778995 3.488853 8.902497 48 H 4.861621 7.895556 10.096708 3.487798 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840987 4.494032 17 C 3.548536 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424887 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854389 5.829368 20 C 4.723045 4.816338 2.436794 4.643024 6.144894 21 C 4.797906 2.527950 3.431158 6.002964 5.393880 22 C 3.914111 4.506013 6.162182 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162048 6.512681 24 C 4.940031 5.572438 7.019642 5.312293 3.585314 25 C 5.598237 3.473840 4.010419 6.515941 6.180155 26 C 6.159273 6.717890 8.317085 6.569252 4.720259 27 C 5.225175 5.824376 7.024713 5.364602 4.127701 28 C 7.354376 7.857417 9.422430 7.643473 5.971428 29 C 6.588552 7.106085 8.298941 6.631622 5.513346 30 C 7.537472 8.025577 9.413560 7.669331 6.301404 31 C 8.921389 9.363539 10.722140 8.981333 7.721544 32 H 1.095004 2.806618 2.643406 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721650 1.089879 2.897611 4.203668 3.033283 35 H 2.160537 4.172177 3.510130 1.090486 2.737817 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766271 3.750234 39 H 3.735006 3.917207 2.133553 3.577350 4.908377 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604014 5.735711 3.423558 5.339396 6.999063 42 H 4.941993 2.860827 3.752110 6.229906 5.528644 43 H 4.948877 5.363726 7.158860 5.825771 3.494298 44 H 6.457712 4.456933 4.797644 7.243117 7.037776 45 H 6.334164 6.888060 8.583627 6.863333 4.839154 46 H 4.580790 5.215267 6.173508 4.622997 3.727910 47 H 8.291578 8.765481 10.410266 8.612253 6.866432 48 H 7.060293 7.543197 8.550205 6.972232 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402073 4.185361 6.869812 4.129194 4.805147 22 C 6.652101 7.247076 1.368373 8.007709 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745803 1.475049 9.258109 9.116969 25 C 4.534242 4.153594 7.384467 5.130801 4.785963 26 C 9.125760 9.106612 2.508055 10.487245 10.473685 27 C 8.099201 7.516196 2.484381 9.395354 8.888530 28 C 10.321738 10.101008 3.778912 11.674636 11.479446 29 C 9.422689 8.687727 3.763801 10.700488 10.047362 30 C 10.454066 9.913442 4.266664 11.770854 11.286147 31 C 11.808063 11.139148 5.704594 13.109402 12.500482 32 H 2.765946 3.846527 4.315012 3.985863 4.811419 33 H 4.123113 4.471007 3.659656 5.449165 5.722611 34 H 2.942032 4.210158 4.680636 4.229904 5.209973 35 H 4.551617 3.774511 4.071403 5.567801 4.933598 36 H 3.381417 2.958687 5.335338 4.156487 3.803194 37 H 4.574514 4.589584 4.290074 5.532188 5.540493 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335472 4.693727 7.094901 3.997495 5.204970 43 H 7.567644 8.282152 2.213683 8.914741 9.544903 44 H 5.408494 4.672899 8.125113 5.877460 5.188533 45 H 9.249204 9.498276 2.735440 10.614043 10.840228 46 H 7.330498 6.551088 2.673395 8.581729 7.912427 47 H 11.257774 11.134422 4.655195 12.619611 12.511547 48 H 9.761871 8.771605 4.633866 10.983987 10.096325 21 22 23 24 25 21 C 0.000000 22 C 6.837645 0.000000 23 C 4.756578 8.826068 0.000000 24 C 7.934332 2.536680 9.768362 0.000000 25 C 2.091511 7.702240 5.217835 8.162792 0.000000 26 C 9.018196 3.022595 11.072159 1.401365 9.328250 27 C 8.099978 3.766753 9.714101 1.400857 7.980337 28 C 10.094477 4.404393 12.174932 2.421961 10.202361 29 C 9.280756 4.948087 10.948933 2.422024 8.981733 30 C 10.212195 5.203034 12.118495 2.791753 10.044090 31 C 11.474523 6.616787 13.395521 4.229700 11.163021 32 H 4.769766 4.230505 4.838551 5.697218 5.924844 33 H 3.245751 3.817193 6.102059 4.692278 3.888669 34 H 2.642764 4.444638 5.188139 5.971797 4.134688 35 H 6.321310 4.869950 5.694299 4.863360 6.510836 36 H 5.984558 5.798470 4.302631 6.375293 6.461712 37 H 6.875154 4.677858 5.930694 5.330835 7.535783 38 H 3.770886 5.622242 5.057094 5.622969 3.251047 39 H 4.680596 7.217164 3.372270 7.354243 4.238198 40 H 4.581319 8.524384 2.163054 9.986769 5.829422 41 H 5.641954 9.388799 2.141532 9.781211 5.300239 42 H 1.081185 6.861778 4.882242 8.273512 3.152428 43 H 7.557394 1.079922 9.796675 2.941689 8.488269 44 H 3.135850 8.551617 5.751292 8.774881 1.080504 45 H 9.162837 2.726981 11.317248 2.161991 9.694805 46 H 7.454581 4.031061 8.803276 2.146684 7.218566 47 H 10.968957 5.068212 13.169584 3.406310 11.139154 48 H 9.609898 5.890333 11.100701 3.406705 9.085861 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531516 8.391743 33 H 5.792509 4.971279 6.891898 6.215580 7.072700 34 H 7.002691 6.439337 8.235044 7.760601 8.567900 35 H 6.183729 4.662324 7.124152 5.845667 6.978159 36 H 7.651031 6.349317 8.708658 7.584841 8.678713 37 H 6.461465 5.534635 7.555086 6.775368 7.690718 38 H 6.961898 5.267012 7.824647 6.356941 7.560509 39 H 8.745048 6.945520 9.631515 8.025121 9.310908 40 H 11.157691 10.230727 12.393449 11.562695 12.577944 41 H 11.162465 9.422369 12.094528 10.502162 11.793656 42 H 9.287615 8.600525 10.443519 9.835997 10.691554 43 H 2.916135 4.304236 4.246812 5.302415 5.276919 44 H 9.947051 8.448432 10.720345 9.340870 10.442139 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398317 3.329251 0.000000 34 H 9.946585 2.562207 1.782545 0.000000 35 H 8.226742 3.061651 4.269416 4.699612 0.000000 36 H 9.963276 2.502436 4.747917 4.521914 1.777485 37 H 9.003319 2.488117 4.909124 4.831506 1.774753 38 H 8.740970 4.038715 2.567893 3.507069 3.450583 39 H 10.467897 4.300909 4.513771 4.670745 3.444587 40 H 13.942984 4.520701 6.127514 4.696286 6.453958 41 H 12.943875 5.785606 6.577217 6.217409 5.484786 42 H 12.000582 4.678426 3.636501 2.534681 6.707152 43 H 6.618989 5.166602 4.632104 5.206479 5.932547 44 H 11.472956 6.864984 4.778286 5.186482 7.124797 45 H 4.587357 6.825836 5.997067 7.006753 6.639159 46 H 4.600729 5.592524 4.467651 5.939430 3.821933 47 H 2.674336 8.951076 7.786634 9.075142 8.138877 48 H 2.673181 8.067933 6.701211 8.300470 6.074057 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963695 4.801172 0.000000 39 H 3.095292 4.632517 2.390032 0.000000 40 H 4.975788 6.201095 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297650 42 H 6.205286 6.991496 4.582172 5.346281 4.212392 43 H 6.842732 5.655002 6.600565 8.272122 9.365276 44 H 7.148475 8.296884 3.768105 4.599087 6.604731 45 H 7.950788 6.661183 7.482009 9.248870 11.196673 46 H 5.533202 4.945299 4.345684 5.923614 9.468729 47 H 9.688950 8.460612 8.858930 10.691126 13.301307 48 H 7.840311 7.199098 6.449412 8.003735 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127931 0.000000 43 H 10.431174 7.513010 0.000000 44 H 5.503102 4.168857 9.340956 0.000000 45 H 11.600621 9.310499 2.267126 10.392911 0.000000 46 H 8.400480 8.022467 4.774027 7.655049 4.295394 47 H 13.147666 11.271213 4.702806 11.667635 2.461275 48 H 10.446545 10.255646 6.322287 9.330494 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732382678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1451 406. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003186 -0.000001981 2 9 0.000000484 -0.000002422 -0.000000166 3 9 -0.000000301 0.000001292 0.000000624 4 8 -0.000000353 0.000001404 0.000000664 5 7 -0.000000022 -0.000001132 0.000003054 6 7 0.000000171 -0.000000155 -0.000001590 7 7 -0.000000312 0.000000105 0.000003914 8 7 -0.000000048 -0.000001152 0.000005341 9 7 -0.000000399 0.000002798 -0.000001104 10 6 0.000000012 -0.000000006 0.000000297 11 6 0.000000144 -0.000000462 -0.000001555 12 6 0.000000151 -0.000001364 0.000001461 13 6 -0.000000125 0.000000354 0.000000339 14 6 -0.000000043 0.000001005 -0.000002768 15 6 0.000000281 -0.000001101 -0.000001644 16 6 0.000000178 -0.000000874 0.000000149 17 6 -0.000000421 0.000001929 0.000000677 18 6 0.000000299 -0.000001119 -0.000001678 19 6 0.000000120 -0.000000604 0.000000235 20 6 -0.000000491 0.000002271 0.000000761 21 6 0.000000228 -0.000002070 0.000003946 22 6 0.000000698 -0.000002785 -0.000001900 23 6 -0.000000235 0.000000970 0.000000512 24 6 0.000000137 -0.000000307 -0.000001600 25 6 -0.000000353 0.000000138 0.000005273 26 6 0.000000401 -0.000001120 -0.000001952 27 6 -0.000000195 0.000001296 -0.000001077 28 6 0.000000227 -0.000000265 -0.000001969 29 6 -0.000000224 0.000002094 -0.000000852 30 6 -0.000000045 0.000001323 -0.000001378 31 6 -0.000000695 0.000001976 -0.000001062 32 1 0.000000424 -0.000001427 -0.000001953 33 1 0.000000193 -0.000001439 0.000001591 34 1 0.000000469 -0.000002585 0.000001012 35 1 -0.000000249 0.000002013 -0.000002397 36 1 -0.000000114 0.000001482 -0.000002692 37 1 0.000000118 0.000000666 -0.000004019 38 1 -0.000000414 0.000001545 0.000001881 39 1 -0.000000631 0.000002897 0.000000825 40 1 0.000000318 -0.000001596 0.000000054 41 1 -0.000000772 0.000003483 0.000000982 42 1 0.000000428 -0.000003111 0.000003441 43 1 0.000000882 -0.000003737 -0.000002070 44 1 -0.000000580 0.000001037 0.000006204 45 1 0.000000615 -0.000002367 -0.000002417 46 1 -0.000000360 0.000001925 -0.000000745 47 1 0.000000298 -0.000000961 -0.000002178 48 1 -0.000000661 0.000003344 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001707 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 0.000000058 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 16 17 18 115 DE= 5.64D-11 DEPred=-4.79D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00125 0.00275 0.00404 0.00494 0.00615 Eigenvalues --- 0.00920 0.00940 0.01335 0.01497 0.01518 Eigenvalues --- 0.01606 0.01852 0.01978 0.02091 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02202 0.02214 0.02219 0.02239 0.02250 Eigenvalues --- 0.02273 0.02283 0.02310 0.02315 0.02488 Eigenvalues --- 0.02504 0.02759 0.02813 0.03087 0.04099 Eigenvalues --- 0.04886 0.05155 0.05313 0.05633 0.05698 Eigenvalues --- 0.05744 0.05888 0.06719 0.07028 0.07134 Eigenvalues --- 0.07845 0.08021 0.08807 0.09269 0.12264 Eigenvalues --- 0.14347 0.14999 0.15331 0.15961 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16008 0.16015 Eigenvalues --- 0.16047 0.16056 0.16108 0.16303 0.17271 Eigenvalues --- 0.17849 0.20361 0.20585 0.20962 0.22063 Eigenvalues --- 0.22492 0.22772 0.23066 0.23743 0.24099 Eigenvalues --- 0.24246 0.24523 0.24925 0.25005 0.25205 Eigenvalues --- 0.25495 0.25877 0.26726 0.26964 0.28003 Eigenvalues --- 0.28650 0.29304 0.30249 0.31112 0.31557 Eigenvalues --- 0.32571 0.33602 0.34064 0.34331 0.34557 Eigenvalues --- 0.34577 0.34665 0.35013 0.35103 0.35310 Eigenvalues --- 0.35459 0.35485 0.35559 0.35622 0.35654 Eigenvalues --- 0.35704 0.35869 0.35928 0.36417 0.36742 Eigenvalues --- 0.37176 0.40117 0.41320 0.42233 0.42820 Eigenvalues --- 0.43076 0.43313 0.44455 0.46028 0.46242 Eigenvalues --- 0.46614 0.46887 0.47285 0.47546 0.47699 Eigenvalues --- 0.48153 0.49605 0.50307 0.51590 0.52330 Eigenvalues --- 0.52984 0.53324 0.55495 0.56540 0.60690 Eigenvalues --- 0.63713 0.66261 1.30647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.17012762D-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: 0.60865 0.39135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 -0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 -0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 -0.00000 -0.00000 0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 -0.00000 -0.00000 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2.07695 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 -0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 0.00000 -0.00000 -0.00000 -0.00000 2.10048 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A84 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 0.00000 -0.00000 0.00000 0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.836306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550713 2.613050 2 9 0 -3.555455 -0.924280 1.740458 3 9 0 -6.938805 -0.986706 -1.491119 4 8 0 -0.783506 0.306800 -1.221878 5 7 0 -2.203775 2.004650 0.784470 6 7 0 1.569203 -1.036961 0.238668 7 7 0 -1.994659 2.742598 -0.325327 8 7 0 -3.829711 3.466299 0.764791 9 7 0 8.696812 0.780428 -1.731135 10 6 0 -1.506663 -0.179504 -0.116720 11 6 0 -0.867568 -1.537875 0.290948 12 6 0 -1.387731 0.834060 1.046895 13 6 0 -2.976278 -0.397517 -0.489787 14 6 0 -0.783456 -2.491138 -0.903804 15 6 0 0.498718 -1.349549 0.899592 16 6 0 -3.934628 -0.764329 0.453203 17 6 0 -3.420333 -0.237597 -1.803040 18 6 0 2.669095 -0.932666 1.066651 19 6 0 -5.270064 -0.968422 0.153000 20 6 0 -4.752106 -0.433372 -2.158054 21 6 0 -3.306596 2.438590 1.412918 22 6 0 2.416189 -1.173747 2.389664 23 6 0 -5.651869 -0.795515 -1.168821 24 6 0 3.973880 -0.574163 0.479470 25 6 0 -2.993485 3.608020 -0.292607 26 6 0 5.158064 -0.666409 1.223125 27 6 0 4.034248 -0.131977 -0.848395 28 6 0 6.375316 -0.316870 0.660576 29 6 0 5.247057 0.218571 -1.422317 30 6 0 6.420952 0.127799 -0.666381 31 6 0 7.681611 0.489290 -1.256087 32 1 0 -1.519501 -1.969446 1.057606 33 1 0 -0.343398 1.144268 1.131721 34 1 0 -1.718778 0.407361 1.993558 35 1 0 -0.125090 -2.073253 -1.666095 36 1 0 -1.773499 -2.650978 -1.336802 37 1 0 -0.383539 -3.455393 -0.583209 38 1 0 -1.026488 1.241680 -1.341734 39 1 0 -2.695118 0.039249 -2.559143 40 1 0 -5.980299 -1.248883 0.920531 41 1 0 -5.093712 -0.310243 -3.178580 42 1 0 -3.674652 1.985536 2.322993 43 1 0 3.095481 -1.143401 3.228636 44 1 0 -3.115044 4.364798 -1.054184 45 1 0 5.135336 -1.024986 2.246383 46 1 0 3.117380 -0.064788 -1.421897 47 1 0 7.289530 -0.391452 1.238435 48 1 0 5.290719 0.562949 -2.449446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975469 3.364459 6.045414 2.987523 0.000000 6 N 2.561247 5.341365 8.682217 3.078007 4.876951 7 N 5.885802 4.488825 6.301695 2.864229 1.349055 8 N 7.044985 4.506032 5.880889 4.817536 2.186429 9 N 9.345260 12.848192 15.736992 9.505793 11.253879 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351336 2.387160 3.818179 12 C 3.569780 2.876077 6.369547 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138979 6.363693 2.815960 5.007962 15 C 1.744572 4.162238 7.820736 2.981313 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282200 17 C 6.219566 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260919 9.942679 4.323667 5.696693 19 C 6.536528 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593081 21 C 5.820160 3.387936 5.775728 4.225241 1.341441 22 C 1.715290 6.012007 10.129728 5.047109 5.832917 23 C 7.480432 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642222 11.096852 5.128685 6.701248 25 C 7.009107 4.999090 6.173613 4.079902 2.086752 26 C 4.698521 8.732670 12.401772 6.498263 7.843701 27 C 4.972871 8.058132 11.025042 4.852089 6.792963 28 C 6.073787 10.007762 13.503492 7.428414 8.888510 29 C 6.290300 9.423028 12.245516 6.034538 7.973385 30 C 6.755978 10.316416 13.431509 7.228059 8.945024 31 C 8.189678 11.715336 14.696611 8.467153 10.206911 32 H 2.789425 2.388256 6.068825 3.304396 4.041815 33 H 3.266484 3.868690 7.410785 2.536627 2.078904 34 H 3.217346 2.282698 6.429236 3.350206 2.061176 35 H 4.400414 4.969119 6.902022 2.509082 5.191867 36 H 4.818656 3.953021 5.428996 3.121177 5.134180 37 H 3.891858 4.676217 7.063302 3.836921 5.915731 38 H 5.159602 4.537285 6.320088 0.973348 2.547326 39 H 6.418900 4.489447 4.494680 2.348216 3.909472 40 H 6.953981 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423673 42 H 5.677668 2.969947 5.834069 4.872678 2.128590 43 H 2.451438 6.818917 11.089974 6.079202 6.630707 44 H 7.964978 5.998194 6.591712 4.683112 3.127517 45 H 4.424201 8.706087 12.639434 6.988218 8.073316 46 H 4.904725 7.434106 10.098593 3.923645 6.120891 47 H 6.774718 10.869666 14.500011 8.468448 9.801542 48 H 7.116437 9.900603 12.364509 6.202318 8.288797 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614844 10.960564 13.052100 0.000000 10 C 3.212862 2.969906 4.411971 10.374908 0.000000 11 C 2.488273 4.469069 5.834429 10.046926 1.555572 12 C 3.591296 2.427730 3.601601 10.460322 1.547726 13 C 4.647680 3.294077 4.151070 11.797861 1.531821 14 C 2.992470 5.403114 6.896009 10.062957 2.546799 15 C 1.296329 4.946011 6.476562 8.869401 2.534453 16 C 5.514753 4.082662 4.243384 12.911657 2.561610 17 C 5.450047 3.619080 4.525504 12.160047 2.551310 18 C 1.380651 6.098834 7.853438 6.862628 4.405063 19 C 6.840147 4.972801 4.702728 14.201482 3.854650 20 C 6.787307 4.587939 4.959967 13.510328 3.842446 21 C 6.101781 2.198885 1.322839 12.518641 3.526183 22 C 2.315790 6.493421 7.948679 7.761831 4.760173 23 C 7.360923 5.157995 5.022168 14.445914 4.320777 24 C 2.460618 6.875468 8.792200 5.387743 5.526984 25 C 6.532704 1.321998 1.355525 12.113120 4.072703 26 C 3.739838 8.073443 9.903001 4.831535 6.815486 27 C 2.842033 6.699589 8.797261 4.832310 5.589213 28 C 4.878039 8.965982 10.884200 3.509086 7.921405 29 C 4.226327 7.747034 9.885286 3.508827 6.890267 30 C 5.071021 8.819071 10.875198 2.595990 7.952588 31 C 6.474973 9.978673 12.060558 1.158044 9.282771 32 H 3.328705 4.933725 5.913554 10.941295 2.140817 33 H 3.035349 2.721087 4.204860 9.489664 2.159667 34 H 3.997065 3.302526 3.914461 11.067838 2.200608 35 H 2.751845 5.337168 7.093663 9.272199 2.809910 36 H 4.032470 5.492055 6.787178 11.025311 2.769113 37 H 3.215197 6.409158 7.848759 10.085271 3.494348 38 H 3.798353 2.055041 4.152642 9.742020 1.936748 39 H 5.212523 3.576125 4.907190 11.446004 2.725015 40 H 7.583193 5.776626 5.184807 15.052143 4.715175 41 H 7.523306 5.202405 5.604475 13.909105 4.717944 42 H 6.401399 3.226317 2.155155 13.074455 3.916602 43 H 3.358685 7.324013 8.676297 7.724983 5.770635 44 H 7.265854 2.101910 2.150981 12.362278 4.910846 45 H 4.092478 8.464350 10.136016 5.635981 7.100370 46 H 2.469706 5.934376 8.093963 5.651556 4.806081 47 H 5.842805 9.922892 11.778969 3.488852 8.902493 48 H 4.861621 7.895536 10.096683 3.487798 7.224767 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059923 0.000000 15 C 1.507533 2.889383 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548537 3.660881 1.395490 3.583322 4.888724 18 C 3.670965 4.424878 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854396 5.829366 20 C 4.723046 4.816337 2.436794 4.643030 6.144895 21 C 4.797910 2.527950 3.431166 6.002971 5.393877 22 C 3.914111 4.506010 6.162181 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162056 6.512681 24 C 4.940031 5.572427 7.019641 5.312296 3.585314 25 C 5.598240 3.473840 4.010424 6.515943 6.180154 26 C 6.159273 6.717878 8.317084 6.569255 4.720260 27 C 5.225175 5.824363 7.024712 5.364604 4.127700 28 C 7.354377 7.857403 9.422428 7.643477 5.971429 29 C 6.588552 7.106070 8.298940 6.631626 5.513346 30 C 7.537472 8.025562 9.413558 7.669335 6.301404 31 C 8.921389 9.363522 10.722138 8.981337 7.721543 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721651 1.089879 2.897609 4.203669 3.033279 35 H 2.160537 4.172175 3.510137 1.090486 2.737816 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766268 3.750235 39 H 3.735006 3.917205 2.133553 3.577353 4.908380 40 H 5.159448 5.044433 3.426071 5.646111 6.479833 41 H 5.604015 5.735709 3.423558 5.339402 6.999066 42 H 4.941998 2.860827 3.752119 6.229915 5.528642 43 H 4.948877 5.363723 7.158859 5.825771 3.494298 44 H 6.457714 4.456933 4.797650 7.243119 7.037775 45 H 6.334165 6.888050 8.583626 6.863336 4.839154 46 H 4.580789 5.215254 6.173508 4.622998 3.727909 47 H 8.291579 8.765468 10.410264 8.612257 6.866432 48 H 7.060292 7.543182 8.550204 6.972235 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402083 4.185367 6.869800 4.129205 4.805154 22 C 6.652096 7.247077 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910838 7.745806 1.475049 9.258107 9.116973 25 C 4.534250 4.153598 7.384458 5.130809 4.785968 26 C 9.125755 9.106615 2.508055 10.487242 10.473688 27 C 8.099198 7.516200 2.484381 9.395353 8.888535 28 C 10.321733 10.101011 3.778912 11.674633 11.479450 29 C 9.422685 8.687731 3.763800 10.700486 10.047367 30 C 10.454062 9.913445 4.266664 11.770852 11.286152 31 C 11.808058 11.139151 5.704593 13.109399 12.500487 32 H 2.765944 3.846525 4.315013 3.985861 4.811416 33 H 4.123113 4.471006 3.659645 5.449165 5.722611 34 H 2.942030 4.210156 4.680626 4.229901 5.209970 35 H 4.551624 3.774521 4.071402 5.567811 4.933610 36 H 3.381426 2.958690 5.335338 4.156498 3.803200 37 H 4.574517 4.589588 4.290078 5.532193 5.540498 38 H 3.962720 2.851588 4.917869 5.012656 4.165622 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400547 1.083203 42 H 3.335484 4.693734 7.094888 3.997508 5.204978 43 H 7.567638 8.282153 2.213683 8.914735 9.544903 44 H 5.408501 4.672903 8.125105 5.877469 5.188539 45 H 9.249199 9.498278 2.735441 10.614039 10.840230 46 H 7.330496 6.551092 2.673395 8.581729 7.912432 47 H 11.257769 11.134424 4.655195 12.619607 12.511550 48 H 9.761868 8.771610 4.633866 10.983987 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756587 8.826066 0.000000 24 C 7.934314 2.536680 9.768363 0.000000 25 C 2.091511 7.702236 5.217842 8.162777 0.000000 26 C 9.018176 3.022595 11.072160 1.401365 9.328233 27 C 8.099959 3.766753 9.714104 1.400856 7.980319 28 C 10.094454 4.404393 12.174932 2.421961 10.202340 29 C 9.280733 4.948087 10.948936 2.422024 8.981711 30 C 10.212171 5.203034 12.118497 2.791753 10.044066 31 C 11.474496 6.616787 13.395523 4.229699 11.162994 32 H 4.769773 4.230505 4.838549 5.697218 5.924848 33 H 3.245749 3.817189 6.102059 4.692262 3.888669 34 H 2.642764 4.444632 5.188136 5.971785 4.134688 35 H 6.321315 4.869948 5.694311 4.863361 6.510838 36 H 5.984568 5.798470 4.302640 6.375295 6.461716 37 H 6.875159 4.677858 5.930699 5.330842 7.535786 38 H 3.770887 5.622245 5.057095 5.622967 3.251047 39 H 4.680599 7.217168 3.372270 7.354249 4.238200 40 H 4.581331 8.524377 2.163054 9.986764 5.829431 41 H 5.641960 9.388801 2.141532 9.781217 5.300243 42 H 1.081185 6.861768 4.882253 8.273493 3.152428 43 H 7.557385 1.079922 9.796672 2.941688 8.488265 44 H 3.135850 8.551614 5.751300 8.774866 1.080504 45 H 9.162819 2.726980 11.317247 2.161991 9.694790 46 H 7.454565 4.031061 8.803279 2.146684 7.218551 47 H 10.968932 5.068212 13.169585 3.406310 11.139132 48 H 9.609875 5.890333 11.100705 3.406705 9.085837 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805525 6.152500 8.075691 7.531516 8.391744 33 H 5.792494 4.971261 6.891880 6.215561 7.072681 34 H 7.002678 6.439324 8.235030 7.760586 8.567885 35 H 6.183730 4.662325 7.124154 5.845669 6.978161 36 H 7.651033 6.349318 8.708661 7.584842 8.678716 37 H 6.461473 5.534641 7.555094 6.775376 7.690727 38 H 6.961895 5.267007 7.824642 6.356934 7.560503 39 H 8.745054 6.945526 9.631520 8.025127 9.310914 40 H 11.157686 10.230724 12.393444 11.562693 12.577940 41 H 11.162471 9.422376 12.094534 10.502171 11.793664 42 H 9.287594 8.600506 10.443494 9.835975 10.691528 43 H 2.916135 4.304236 4.246811 5.302415 5.276918 44 H 9.947034 8.448414 10.720324 9.340848 10.442115 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398297 3.329253 0.000000 34 H 9.946569 2.562211 1.782545 0.000000 35 H 8.226744 3.061651 4.269411 4.699612 0.000000 36 H 9.963278 2.502437 4.747914 4.521917 1.777485 37 H 9.003329 2.488116 4.909121 4.831507 1.774753 38 H 8.740962 4.038715 2.567894 3.507068 3.450581 39 H 10.467903 4.300907 4.513771 4.670742 3.444595 40 H 13.942980 4.520699 6.127514 4.696284 6.453967 41 H 12.943883 5.785603 6.577216 6.217406 5.484798 42 H 12.000553 4.678435 3.636498 2.534681 6.707159 43 H 6.618988 5.166602 4.632101 5.206474 5.932545 44 H 11.472928 6.864988 4.778286 5.186482 7.124799 45 H 4.587357 6.825837 5.997055 7.006742 6.639159 46 H 4.600729 5.592523 4.467634 5.939417 3.821933 47 H 2.674336 8.951078 7.786617 9.075127 8.138879 48 H 2.673181 8.067932 6.701191 8.300455 6.074059 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095290 4.632519 2.390032 0.000000 40 H 4.975800 6.201100 5.988404 4.955787 0.000000 41 H 4.460381 6.230060 4.724910 2.501819 4.297649 42 H 6.205300 6.991505 4.582173 5.346285 4.212407 43 H 6.842732 5.655002 6.600569 8.272126 9.365268 44 H 7.148478 8.296886 3.768105 4.599089 6.604741 45 H 7.950791 6.661190 7.482008 9.248875 11.196667 46 H 5.533202 4.945304 4.345679 5.923620 9.468727 47 H 9.688953 8.460621 8.858925 10.691132 13.301301 48 H 7.840312 7.199105 6.449404 8.003742 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127938 0.000000 43 H 10.431176 7.512998 0.000000 44 H 5.503107 4.168857 9.340953 0.000000 45 H 11.600625 9.310479 2.267124 10.392896 0.000000 46 H 8.400488 8.022451 4.774027 7.655034 4.295394 47 H 13.147673 11.271186 4.702805 11.667612 2.461276 48 H 10.446555 10.255623 6.322287 9.330470 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732939565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2278 86. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 -0.000003142 -0.000001983 2 9 0.000000530 -0.000002413 -0.000000122 3 9 -0.000000277 0.000001268 0.000000609 4 8 -0.000000302 0.000001412 0.000000653 5 7 0.000000163 -0.000001147 0.000003118 6 7 0.000000119 -0.000000198 -0.000001520 7 7 -0.000000363 0.000000291 0.000003992 8 7 -0.000000086 -0.000001248 0.000005266 9 7 -0.000000559 0.000002711 -0.000001066 10 6 -0.000000042 0.000000023 0.000000239 11 6 0.000000256 -0.000000455 -0.000001568 12 6 0.000000185 -0.000001448 0.000001494 13 6 -0.000000009 0.000000340 0.000000365 14 6 -0.000000038 0.000001053 -0.000002722 15 6 0.000000310 -0.000001097 -0.000001667 16 6 0.000000123 -0.000000893 0.000000163 17 6 -0.000000451 0.000001924 0.000000613 18 6 0.000000414 -0.000001126 -0.000001673 19 6 0.000000082 -0.000000606 0.000000193 20 6 -0.000000525 0.000002243 0.000000744 21 6 0.000000095 -0.000001955 0.000003861 22 6 0.000000646 -0.000002740 -0.000001996 23 6 -0.000000218 0.000001006 0.000000547 24 6 0.000000153 -0.000000313 -0.000001558 25 6 -0.000000299 0.000000072 0.000005236 26 6 0.000000296 -0.000001112 -0.000002017 27 6 -0.000000181 0.000001319 -0.000001017 28 6 0.000000156 -0.000000389 -0.000001779 29 6 -0.000000489 0.000002110 -0.000000989 30 6 -0.000000277 0.000001239 -0.000001277 31 6 -0.000000101 0.000002190 -0.000001279 32 1 0.000000391 -0.000001435 -0.000001905 33 1 0.000000191 -0.000001434 0.000001581 34 1 0.000000456 -0.000002591 0.000001059 35 1 -0.000000264 0.000001998 -0.000002404 36 1 -0.000000157 0.000001479 -0.000002712 37 1 0.000000108 0.000000654 -0.000004032 38 1 -0.000000443 0.000001538 0.000001883 39 1 -0.000000644 0.000002915 0.000000806 40 1 0.000000323 -0.000001601 0.000000053 41 1 -0.000000751 0.000003482 0.000000988 42 1 0.000000422 -0.000003165 0.000003468 43 1 0.000000882 -0.000003748 -0.000002040 44 1 -0.000000607 0.000001033 0.000006231 45 1 0.000000642 -0.000002387 -0.000002393 46 1 -0.000000332 0.000001956 -0.000000756 47 1 0.000000352 -0.000000988 -0.000002154 48 1 -0.000000637 0.000003376 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001707 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 0.000000025 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 17 18 116 DE= -2.18D-11 DEPred=-7.84D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00150 0.00274 0.00352 0.00468 0.00615 Eigenvalues --- 0.00920 0.00943 0.01343 0.01496 0.01510 Eigenvalues --- 0.01606 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02192 0.02198 Eigenvalues --- 0.02203 0.02214 0.02219 0.02239 0.02249 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02492 Eigenvalues --- 0.02505 0.02760 0.02808 0.03093 0.04101 Eigenvalues --- 0.04883 0.05174 0.05317 0.05632 0.05699 Eigenvalues --- 0.05744 0.05899 0.06735 0.06784 0.07216 Eigenvalues --- 0.07805 0.08008 0.08755 0.09273 0.12359 Eigenvalues --- 0.14409 0.15024 0.15400 0.15960 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16009 0.16015 Eigenvalues --- 0.16046 0.16057 0.16109 0.16299 0.17274 Eigenvalues --- 0.17803 0.20386 0.20586 0.21005 0.22058 Eigenvalues --- 0.22504 0.22771 0.23114 0.23776 0.24099 Eigenvalues --- 0.24249 0.24484 0.24925 0.25002 0.25209 Eigenvalues --- 0.25473 0.25881 0.26731 0.26917 0.27997 Eigenvalues --- 0.28676 0.29300 0.30247 0.31112 0.31543 Eigenvalues --- 0.32591 0.33557 0.34061 0.34353 0.34555 Eigenvalues --- 0.34575 0.34675 0.35014 0.35134 0.35312 Eigenvalues --- 0.35462 0.35484 0.35567 0.35620 0.35644 Eigenvalues --- 0.35704 0.35870 0.35935 0.36423 0.36760 Eigenvalues --- 0.37212 0.40161 0.41307 0.42244 0.42825 Eigenvalues --- 0.43129 0.43316 0.44473 0.46030 0.46237 Eigenvalues --- 0.46651 0.46893 0.47280 0.47562 0.47700 Eigenvalues --- 0.48145 0.49606 0.50335 0.51658 0.52345 Eigenvalues --- 0.52985 0.53334 0.55533 0.56540 0.60732 Eigenvalues --- 0.63800 0.66267 1.30765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.61682943D-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= 1.50198859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 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0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.284694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550702 2.613051 2 9 0 -3.555458 -0.924282 1.740454 3 9 0 -6.938798 -0.986710 -1.491133 4 8 0 -0.783503 0.306812 -1.221870 5 7 0 -2.203783 2.004650 0.784482 6 7 0 1.569205 -1.036957 0.238668 7 7 0 -1.994666 2.742605 -0.325312 8 7 0 -3.829732 3.466285 0.764797 9 7 0 8.696818 0.780406 -1.731146 10 6 0 -1.506663 -0.179498 -0.116715 11 6 0 -0.867567 -1.537868 0.290950 12 6 0 -1.387735 0.834063 1.046904 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783455 -2.491130 -0.903804 15 6 0 0.498720 -1.349542 0.899594 16 6 0 -3.934628 -0.764330 0.453199 17 6 0 -3.420327 -0.237591 -1.803041 18 6 0 2.669098 -0.932662 1.066651 19 6 0 -5.270063 -0.968425 0.152991 20 6 0 -4.752098 -0.433369 -2.158060 21 6 0 -3.306613 2.438579 1.412923 22 6 0 2.416192 -1.173739 2.389665 23 6 0 -5.651863 -0.795516 -1.168831 24 6 0 3.973884 -0.574163 0.479468 25 6 0 -2.993500 3.608018 -0.292595 26 6 0 5.158065 -0.666397 1.223127 27 6 0 4.034253 -0.131994 -0.848403 28 6 0 6.375319 -0.316863 0.660576 29 6 0 5.247062 0.218548 -1.422327 30 6 0 6.420957 0.127788 -0.666388 31 6 0 7.681617 0.489273 -1.256095 32 1 0 -1.519498 -1.969441 1.057608 33 1 0 -0.343404 1.144274 1.131732 34 1 0 -1.718783 0.407360 1.993566 35 1 0 -0.125092 -2.073243 -1.666095 36 1 0 -1.773499 -2.650972 -1.336799 37 1 0 -0.383535 -3.455385 -0.583211 38 1 0 -1.026489 1.241691 -1.341723 39 1 0 -2.695110 0.039259 -2.559142 40 1 0 -5.980299 -1.248890 0.920519 41 1 0 -5.093701 -0.310238 -3.178587 42 1 0 -3.674672 1.985518 2.322993 43 1 0 3.095484 -1.143393 3.228636 44 1 0 -3.115061 4.364798 -1.054170 45 1 0 5.135337 -1.024960 2.246390 46 1 0 3.117386 -0.064815 -1.421908 47 1 0 7.289531 -0.391436 1.238438 48 1 0 5.290727 0.562912 -2.449461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531295 4.239656 6.295503 0.000000 5 N 4.975465 3.364454 6.045414 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078006 4.876959 7 N 5.885797 4.488822 6.301696 2.864231 1.349055 8 N 7.044983 4.506020 5.880874 4.817533 2.186429 9 N 9.345261 12.848200 15.736988 9.505796 11.253900 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569776 2.876075 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138975 6.363685 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260925 9.942679 4.323665 5.696700 19 C 6.536531 2.337062 2.342681 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820157 3.387925 5.775718 4.225239 1.341441 22 C 1.715290 6.012013 10.129729 5.047104 5.832919 23 C 7.480435 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642228 11.096850 5.128684 6.701260 25 C 7.009102 4.999082 6.173605 4.079901 2.086752 26 C 4.698521 8.732675 12.401771 6.498260 7.843706 27 C 4.972872 8.058140 11.025039 4.852093 6.792986 28 C 6.073786 10.007768 13.503490 7.428412 8.888519 29 C 6.290300 9.423036 12.245513 6.034542 7.973410 30 C 6.755978 10.316423 13.431507 7.228060 8.945042 31 C 8.189679 11.715344 14.696609 8.467156 10.206932 32 H 2.789426 2.388256 6.068827 3.304396 4.041812 33 H 3.266479 3.868690 7.410786 2.536626 2.078904 34 H 3.217343 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969115 6.902012 2.509084 5.191869 36 H 4.818657 3.953015 5.428987 3.121183 5.134179 37 H 3.891862 4.676215 7.063296 3.836923 5.915730 38 H 5.159596 4.537284 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348217 3.909474 40 H 6.953986 2.580217 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423674 42 H 5.677667 2.969932 5.834057 4.872675 2.128590 43 H 2.451437 6.818923 11.089977 6.079197 6.630708 44 H 7.964973 5.998186 6.591703 4.683111 3.127517 45 H 4.424201 8.706091 12.639433 6.988212 8.073314 46 H 4.904726 7.434115 10.098590 3.923654 6.120922 47 H 6.774717 10.869671 14.500009 8.468445 9.801547 48 H 7.116438 9.900612 12.364506 6.202325 8.288828 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960586 13.052132 0.000000 10 C 3.212864 2.969906 4.411967 10.374913 0.000000 11 C 2.488272 4.469070 5.834425 10.046926 1.555572 12 C 3.591303 2.427730 3.601601 10.460337 1.547727 13 C 4.647680 3.294077 4.151061 11.797863 1.531821 14 C 2.992468 5.403116 6.896001 10.062952 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082661 4.243371 12.911661 2.561610 17 C 5.450045 3.619082 4.525495 12.160044 2.551310 18 C 1.380651 6.098840 7.853448 6.862629 4.405064 19 C 6.840148 4.972800 4.702713 14.201484 3.854650 20 C 6.787304 4.587941 4.959955 13.510324 3.842446 21 C 6.101789 2.198885 1.322838 12.518668 3.526179 22 C 2.315790 6.493421 7.948684 7.761831 4.760172 23 C 7.360922 5.157995 5.022154 14.445913 4.320777 24 C 2.460618 6.875479 8.792216 5.387743 5.526987 25 C 6.532711 1.321998 1.355526 12.113148 4.072701 26 C 3.739839 8.073446 9.903011 4.831536 6.815486 27 C 2.842032 6.699613 8.797289 4.832310 5.589219 28 C 4.878040 8.965990 10.884215 3.509087 7.921407 29 C 4.226327 7.747060 9.885318 3.508827 6.890274 30 C 5.071021 8.819088 10.875223 2.595990 7.952592 31 C 6.474973 9.978693 12.060587 1.158044 9.282776 32 H 3.328705 4.933723 5.913547 10.941294 2.140817 33 H 3.035359 2.721086 4.204862 9.489683 2.159667 34 H 3.997071 3.302526 3.914461 11.067853 2.200609 35 H 2.751845 5.337171 7.093657 9.272197 2.809909 36 H 4.032469 5.492057 6.787167 11.025307 2.769114 37 H 3.215193 6.409160 7.848752 10.085261 3.494348 38 H 3.798355 2.055043 4.152640 9.742029 1.936747 39 H 5.212520 3.576129 4.907183 11.446000 2.725016 40 H 7.583195 5.776624 5.184791 15.052147 4.715175 41 H 7.523302 5.202407 5.604464 13.909098 4.717944 42 H 6.401407 3.226317 2.155155 13.074483 3.916597 43 H 3.358685 7.324012 8.676304 7.724984 5.770634 44 H 7.265861 2.101910 2.150981 12.362307 4.910844 45 H 4.092479 8.464345 10.136018 5.635981 7.100368 46 H 2.469704 5.934409 8.093997 5.651556 4.806091 47 H 5.842805 9.922896 11.778980 3.488853 8.902493 48 H 4.861620 7.895570 10.096722 3.487798 7.224775 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494031 17 C 3.548536 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424885 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829368 20 C 4.723045 4.816338 2.436794 4.643024 6.144894 21 C 4.797906 2.527950 3.431158 6.002964 5.393879 22 C 3.914111 4.506011 6.162181 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162049 6.512681 24 C 4.940031 5.572436 7.019642 5.312294 3.585314 25 C 5.598237 3.473839 4.010418 6.515940 6.180155 26 C 6.159274 6.717882 8.317083 6.569257 4.720260 27 C 5.225174 5.824381 7.024715 5.364597 4.127700 28 C 7.354377 7.857410 9.422428 7.643478 5.971429 29 C 6.588551 7.106089 8.298943 6.631618 5.513345 30 C 7.537472 8.025576 9.413560 7.669331 6.301404 31 C 8.921389 9.363537 10.722140 8.981333 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859292 1.092729 3.455205 4.189655 2.642382 34 H 2.721650 1.089879 2.897611 4.203669 3.033282 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735006 3.917207 2.133553 3.577351 4.908378 40 H 5.159447 5.044433 3.426071 5.646105 6.479835 41 H 5.604014 5.735711 3.423558 5.339396 6.999063 42 H 4.941993 2.860827 3.752110 6.229906 5.528643 43 H 4.948876 5.363724 7.158859 5.825772 3.494297 44 H 6.457712 4.456933 4.797644 7.243117 7.037776 45 H 6.334167 6.888048 8.583625 6.863342 4.839155 46 H 4.580788 5.215279 6.173512 4.622986 3.727909 47 H 8.291579 8.765472 10.410264 8.612260 6.866433 48 H 7.060291 7.543205 8.550208 6.972224 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402072 4.185360 6.869810 4.129193 4.805146 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745804 1.475049 9.258109 9.116970 25 C 4.534242 4.153593 7.384466 5.130800 4.785962 26 C 9.125757 9.106612 2.508055 10.487243 10.473685 27 C 8.099202 7.516199 2.484381 9.395355 8.888532 28 C 10.321736 10.101008 3.778912 11.674634 11.479446 29 C 9.422690 8.687729 3.763801 10.700489 10.047364 30 C 10.454065 9.913443 4.266664 11.770854 11.286148 31 C 11.808063 11.139148 5.704594 13.109402 12.500483 32 H 2.765945 3.846527 4.315013 3.985863 4.811418 33 H 4.123114 4.471006 3.659654 5.449165 5.722611 34 H 2.942032 4.210159 4.680633 4.229904 5.209973 35 H 4.551618 3.774513 4.071403 5.567803 4.933600 36 H 3.381418 2.958687 5.335338 4.156489 3.803194 37 H 4.574514 4.589584 4.290075 5.532189 5.540494 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335471 4.693726 7.094898 3.997494 5.204969 43 H 7.567642 8.282152 2.213683 8.914739 9.544903 44 H 5.408493 4.672898 8.125112 5.877460 5.188532 45 H 9.249201 9.498275 2.735441 10.614041 10.840227 46 H 7.330501 6.551092 2.673395 8.581732 7.912429 47 H 11.257771 11.134421 4.655195 12.619609 12.511547 48 H 9.761873 8.771608 4.633866 10.983989 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837643 0.000000 23 C 4.756577 8.826067 0.000000 24 C 7.934329 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217834 8.162790 0.000000 26 C 9.018186 3.022594 11.072159 1.401365 9.328239 27 C 8.099985 3.766754 9.714103 1.400857 7.980346 28 C 10.094468 4.404392 12.174931 2.421961 10.202352 29 C 9.280762 4.948088 10.948935 2.422024 8.981741 30 C 10.212194 5.203035 12.118495 2.791753 10.044089 31 C 11.474521 6.616787 13.395521 4.229700 11.163020 32 H 4.769766 4.230505 4.838551 5.697218 5.924844 33 H 3.245751 3.817191 6.102059 4.692275 3.888669 34 H 2.642764 4.444635 5.188139 5.971794 4.134688 35 H 6.321310 4.869950 5.694301 4.863361 6.510836 36 H 5.984558 5.798470 4.302632 6.375293 6.461711 37 H 6.875153 4.677859 5.930694 5.330837 7.535783 38 H 3.770886 5.622242 5.057094 5.622969 3.251047 39 H 4.680595 7.217164 3.372270 7.354245 4.238197 40 H 4.581319 8.524382 2.163054 9.986768 5.829422 41 H 5.641953 9.388799 2.141532 9.781212 5.300238 42 H 1.081185 6.861776 4.882241 8.273509 3.152428 43 H 7.557392 1.079922 9.796674 2.941689 8.488267 44 H 3.135850 8.551616 5.751292 8.774879 1.080504 45 H 9.162821 2.726979 11.317246 2.161991 9.694788 46 H 7.454596 4.031063 8.803278 2.146684 7.218585 47 H 10.968943 5.068211 13.169583 3.406310 11.139139 48 H 9.609910 5.890335 11.100704 3.406705 9.085876 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075691 7.531515 8.391743 33 H 5.792499 4.971285 6.891889 6.215585 7.072697 34 H 7.002683 6.439341 8.235037 7.760604 8.567898 35 H 6.183734 4.662318 7.124156 5.845662 6.978159 36 H 7.651035 6.349312 8.708662 7.584836 8.678713 37 H 6.461474 5.534628 7.555093 6.775362 7.690719 38 H 6.961894 5.267018 7.824643 6.356946 7.560509 39 H 8.745049 6.945523 9.631515 8.025123 9.310909 40 H 11.157689 10.230728 12.393447 11.562696 12.577943 41 H 11.162466 9.422371 12.094529 10.502164 11.793658 42 H 9.287605 8.600531 10.443510 9.836003 10.691552 43 H 2.916134 4.304238 4.246811 5.302418 5.276920 44 H 9.947040 8.448441 10.720336 9.340879 10.442138 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398315 3.329251 0.000000 34 H 9.946583 2.562208 1.782545 0.000000 35 H 8.226742 3.061651 4.269416 4.699612 0.000000 36 H 9.963276 2.502436 4.747916 4.521915 1.777485 37 H 9.003320 2.488117 4.909124 4.831506 1.774753 38 H 8.740970 4.038715 2.567893 3.507069 3.450582 39 H 10.467899 4.300909 4.513771 4.670745 3.444588 40 H 13.942984 4.520700 6.127514 4.696287 6.453959 41 H 12.943876 5.785605 6.577216 6.217409 5.484788 42 H 12.000580 4.678426 3.636501 2.534681 6.707152 43 H 6.618990 5.166602 4.632102 5.206476 5.932548 44 H 11.472955 6.864984 4.778286 5.186482 7.124797 45 H 4.587357 6.825839 5.997052 7.006740 6.639168 46 H 4.600729 5.592521 4.467665 5.939439 3.821920 47 H 2.674336 8.951078 7.786622 9.075132 8.138883 48 H 2.673181 8.067931 6.701220 8.300476 6.074048 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801172 0.000000 39 H 3.095291 4.632517 2.390032 0.000000 40 H 4.975790 6.201095 5.988403 4.955788 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205286 6.991496 4.582172 5.346280 4.212391 43 H 6.842732 5.655003 6.600565 8.272123 9.365274 44 H 7.148474 8.296884 3.768105 4.599086 6.604731 45 H 7.950797 6.661198 7.482002 9.248870 11.196671 46 H 5.533192 4.945283 4.345697 5.923618 9.468731 47 H 9.688956 8.460623 8.858923 10.691126 13.301304 48 H 7.840303 7.199087 6.449421 8.003739 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127930 0.000000 43 H 10.431174 7.513007 0.000000 44 H 5.503101 4.168857 9.340955 0.000000 45 H 11.600621 9.310483 2.267120 10.392894 0.000000 46 H 8.400483 8.022481 4.774030 7.655069 4.295394 47 H 13.147667 11.271199 4.702804 11.667619 2.461275 48 H 10.446548 10.255657 6.322290 9.330511 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733307569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 -0.000003201 -0.000001934 2 9 0.000000453 -0.000002421 -0.000000211 3 9 -0.000000325 0.000001284 0.000000611 4 8 -0.000000345 0.000001425 0.000000674 5 7 -0.000000035 -0.000001103 0.000002984 6 7 0.000000212 -0.000000227 -0.000001537 7 7 -0.000000336 0.000000075 0.000003969 8 7 -0.000000144 -0.000001171 0.000005276 9 7 -0.000000415 0.000002789 -0.000001100 10 6 0.000000011 0.000000027 0.000000297 11 6 0.000000128 -0.000000477 -0.000001552 12 6 0.000000167 -0.000001301 0.000001452 13 6 -0.000000204 0.000000346 0.000000346 14 6 -0.000000033 0.000000989 -0.000002767 15 6 0.000000352 -0.000001039 -0.000001703 16 6 0.000000252 -0.000000853 0.000000178 17 6 -0.000000421 0.000001928 0.000000693 18 6 0.000000221 -0.000001120 -0.000001764 19 6 0.000000133 -0.000000608 0.000000252 20 6 -0.000000475 0.000002273 0.000000752 21 6 0.000000313 -0.000002122 0.000003992 22 6 0.000000733 -0.000002751 -0.000001888 23 6 -0.000000235 0.000000960 0.000000485 24 6 0.000000151 -0.000000311 -0.000001581 25 6 -0.000000273 0.000000157 0.000005291 26 6 0.000000372 -0.000001151 -0.000001965 27 6 -0.000000232 0.000001319 -0.000001041 28 6 0.000000217 -0.000000325 -0.000001908 29 6 -0.000000288 0.000002122 -0.000000869 30 6 -0.000000118 0.000001294 -0.000001330 31 6 -0.000000529 0.000002023 -0.000001148 32 1 0.000000419 -0.000001433 -0.000001945 33 1 0.000000187 -0.000001442 0.000001607 34 1 0.000000460 -0.000002599 0.000001003 35 1 -0.000000248 0.000002019 -0.000002395 36 1 -0.000000113 0.000001482 -0.000002686 37 1 0.000000119 0.000000674 -0.000004020 38 1 -0.000000406 0.000001537 0.000001878 39 1 -0.000000627 0.000002894 0.000000839 40 1 0.000000312 -0.000001600 0.000000065 41 1 -0.000000773 0.000003479 0.000000988 42 1 0.000000404 -0.000003116 0.000003442 43 1 0.000000884 -0.000003724 -0.000002067 44 1 -0.000000592 0.000001041 0.000006200 45 1 0.000000622 -0.000002386 -0.000002441 46 1 -0.000000352 0.000001955 -0.000000730 47 1 0.000000325 -0.000000988 -0.000002190 48 1 -0.000000654 0.000003379 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000027 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 18 117 DE= -3.18D-12 DEPred=-2.28D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.34011033D-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= 1.49095346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 -0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 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-1.01990 D11 1.05743 0.00000 0.00000 0.00001 0.00001 1.05744 D12 3.12680 0.00000 0.00000 0.00001 0.00001 3.12680 D13 1.96643 0.00000 0.00000 0.00002 0.00002 1.96645 D14 -2.23942 0.00000 0.00000 0.00002 0.00002 -2.23940 D15 -0.17006 0.00000 0.00000 0.00002 0.00002 -0.17004 D16 -0.01984 -0.00000 0.00000 0.00000 0.00000 -0.01984 D17 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01905 -0.00000 0.00000 -0.00001 -0.00001 -3.01906 D19 0.12971 -0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 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-0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95709 0.00000 0.00000 0.00004 0.00004 -2.95705 D90 0.18457 0.00000 0.00000 0.00004 0.00004 0.18461 D91 0.19267 0.00000 0.00000 0.00004 0.00004 0.19271 D92 -2.94886 0.00000 0.00000 0.00004 0.00004 -2.94881 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12056 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 0.000026 0.000004 NO Predicted change in Energy=-8.219784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550704 2.613052 2 9 0 -3.555456 -0.924273 1.740459 3 9 0 -6.938805 -0.986718 -1.491119 4 8 0 -0.783507 0.306797 -1.221881 5 7 0 -2.203776 2.004652 0.784465 6 7 0 1.569202 -1.036961 0.238669 7 7 0 -1.994664 2.742596 -0.325337 8 7 0 -3.829707 3.466307 0.764790 9 7 0 8.696813 0.780427 -1.731133 10 6 0 -1.506664 -0.179504 -0.116721 11 6 0 -0.867569 -1.537874 0.290950 12 6 0 -1.387731 0.834063 1.046891 13 6 0 -2.976278 -0.397519 -0.489788 14 6 0 -0.783456 -2.491140 -0.903800 15 6 0 0.498718 -1.349546 0.899594 16 6 0 -3.934628 -0.764328 0.453204 17 6 0 -3.420333 -0.237606 -1.803041 18 6 0 2.669095 -0.932664 1.066652 19 6 0 -5.270065 -0.968423 0.153001 20 6 0 -4.752105 -0.433384 -2.158055 21 6 0 -3.306591 2.438599 1.412917 22 6 0 2.416189 -1.173740 2.389666 23 6 0 -5.651869 -0.795523 -1.168821 24 6 0 3.973880 -0.574162 0.479471 25 6 0 -2.993486 3.608021 -0.292613 26 6 0 5.158067 -0.666438 1.223117 27 6 0 4.034244 -0.131947 -0.848385 28 6 0 6.375320 -0.316899 0.660568 29 6 0 5.247053 0.218601 -1.422306 30 6 0 6.420952 0.127800 -0.666380 31 6 0 7.681612 0.489290 -1.256085 32 1 0 -1.519501 -1.969443 1.057609 33 1 0 -0.343398 1.144271 1.131716 34 1 0 -1.718778 0.407366 1.993556 35 1 0 -0.125091 -2.073256 -1.666092 36 1 0 -1.773499 -2.650982 -1.336797 37 1 0 -0.383538 -3.455393 -0.583202 38 1 0 -1.026491 1.241676 -1.341739 39 1 0 -2.695117 0.039237 -2.559145 40 1 0 -5.980299 -1.248882 0.920533 41 1 0 -5.093711 -0.310260 -3.178582 42 1 0 -3.674644 1.985549 2.322996 43 1 0 3.095480 -1.143389 3.228637 44 1 0 -3.115047 4.364797 -1.054193 45 1 0 5.135342 -1.025040 2.246366 46 1 0 3.117373 -0.064735 -1.421879 47 1 0 7.289537 -0.391504 1.238419 48 1 0 5.290713 0.563002 -2.449428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975469 3.364457 6.045417 2.987523 0.000000 6 N 2.561247 5.341366 8.682216 3.078008 4.876952 7 N 5.885803 4.488821 6.301694 2.864229 1.349055 8 N 7.044984 4.506033 5.880905 4.817540 2.186429 9 N 9.345260 12.848192 15.736993 9.505795 11.253879 10 C 3.802591 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351334 2.387160 3.818180 12 C 3.569780 2.876076 6.369549 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826819 14 C 3.953248 4.138981 6.363690 2.815959 5.007963 15 C 1.744572 4.162239 7.820735 2.981313 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282200 17 C 6.219565 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260920 9.942678 4.323668 5.696694 19 C 6.536527 2.337062 2.342682 4.862683 4.317413 20 C 7.373673 4.107476 2.352155 4.144160 4.593085 21 C 5.820157 3.387938 5.775741 4.225244 1.341441 22 C 1.715290 6.012008 10.129727 5.047109 5.832917 23 C 7.480432 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642223 11.096852 5.128686 6.701249 25 C 7.009106 4.999089 6.173620 4.079905 2.086752 26 C 4.698521 8.732674 12.401772 6.498269 7.843715 27 C 4.972870 8.058129 11.025041 4.852084 6.792948 28 C 6.073786 10.007766 13.503493 7.428419 8.888522 29 C 6.290299 9.423025 12.245516 6.034534 7.973372 30 C 6.755977 10.316417 13.431510 7.228060 8.945024 31 C 8.189678 11.715337 14.696612 8.467155 10.206912 32 H 2.789425 2.388258 6.068823 3.304396 4.041815 33 H 3.266483 3.868689 7.410787 2.536626 2.078904 34 H 3.217345 2.282697 6.429238 3.350206 2.061176 35 H 4.400415 4.969120 6.902020 2.509081 5.191868 36 H 4.818656 3.953024 5.428993 3.121178 5.134181 37 H 3.891858 4.676220 7.063299 3.836921 5.915731 38 H 5.159603 4.537284 6.320087 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348216 3.909476 40 H 6.953980 2.580216 2.608357 5.832385 4.986595 41 H 8.325985 5.190395 2.590270 4.773604 5.423678 42 H 5.677665 2.969953 5.834088 4.872682 2.128590 43 H 2.451438 6.818918 11.089974 6.079201 6.630705 44 H 7.964978 5.998192 6.591717 4.683114 3.127517 45 H 4.424202 8.706093 12.639433 6.988226 8.073341 46 H 4.904723 7.434099 10.098591 3.923633 6.120861 47 H 6.774718 10.869671 14.500012 8.468455 9.801562 48 H 7.116436 9.900598 12.364509 6.202311 8.288774 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614844 10.960568 13.052098 0.000000 10 C 3.212863 2.969904 4.411975 10.374909 0.000000 11 C 2.488273 4.469068 5.834433 10.046927 1.555573 12 C 3.591297 2.427730 3.601601 10.460322 1.547726 13 C 4.647680 3.294075 4.151078 11.797862 1.531821 14 C 2.992469 5.403113 6.896014 10.062958 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082659 4.243391 12.911658 2.561610 17 C 5.450047 3.619080 4.525518 12.160049 2.551310 18 C 1.380651 6.098837 7.853438 6.862628 4.405063 19 C 6.840147 4.972798 4.702738 14.201483 3.854650 20 C 6.787306 4.587939 4.959983 13.510330 3.842446 21 C 6.101782 2.198885 1.322839 12.518638 3.526187 22 C 2.315790 6.493423 7.948677 7.761829 4.760173 23 C 7.360923 5.157994 5.022183 14.445916 4.320777 24 C 2.460618 6.875472 8.792199 5.387743 5.526985 25 C 6.532706 1.321998 1.355526 12.113122 4.072705 26 C 3.739836 8.073461 9.903016 4.831535 6.815490 27 C 2.842035 6.699575 8.797243 4.832310 5.589209 28 C 4.878038 8.965999 10.884212 3.509086 7.921409 29 C 4.226329 7.747022 9.885269 3.508827 6.890264 30 C 5.071021 8.819074 10.875196 2.595990 7.952588 31 C 6.474973 9.978677 12.060556 1.158044 9.282771 32 H 3.328705 4.933723 5.913558 10.941295 2.140817 33 H 3.035349 2.721089 4.204858 9.489663 2.159667 34 H 3.997065 3.302526 3.914461 11.067837 2.200608 35 H 2.751845 5.337167 7.093667 9.272202 2.809909 36 H 4.032470 5.492053 6.787185 11.025313 2.769114 37 H 3.215196 6.409157 7.848764 10.085271 3.494348 38 H 3.798355 2.055040 4.152645 9.742023 1.936747 39 H 5.212522 3.576127 4.907203 11.446006 2.725015 40 H 7.583193 5.776623 5.184815 15.052144 4.715175 41 H 7.523304 5.202405 5.604493 13.909107 4.717944 42 H 6.401399 3.226317 2.155155 13.074449 3.916607 43 H 3.358685 7.324014 8.676293 7.724980 5.770635 44 H 7.265856 2.101910 2.150981 12.362281 4.910847 45 H 4.092474 8.464379 10.136043 5.635982 7.100377 46 H 2.469711 5.934343 8.093929 5.651557 4.806072 47 H 5.842803 9.922918 11.778990 3.488852 8.902500 48 H 4.861624 7.895512 10.096654 3.487799 7.224761 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507533 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548535 3.660882 1.395490 3.583319 4.888722 18 C 3.670965 4.424879 5.880402 4.269852 2.216357 19 C 4.441315 4.372701 2.449605 4.854395 5.829366 20 C 4.723044 4.816339 2.436794 4.643027 6.144894 21 C 4.797914 2.527950 3.431174 6.002975 5.393878 22 C 3.914111 4.506010 6.162181 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162054 6.512680 24 C 4.940031 5.572427 7.019642 5.312296 3.585314 25 C 5.598241 3.473840 4.010427 6.515946 6.180155 26 C 6.159271 6.717889 8.317087 6.569246 4.720258 27 C 5.225178 5.824351 7.024709 5.364615 4.127702 28 C 7.354375 7.857412 9.422431 7.643470 5.971427 29 C 6.588555 7.106060 8.298938 6.631635 5.513347 30 C 7.537472 8.025562 9.413559 7.669336 6.301404 31 C 8.921390 9.363522 10.722139 8.981338 7.721543 32 H 1.095004 2.806621 2.643404 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721651 1.089879 2.897610 4.203669 3.033279 35 H 2.160537 4.172175 3.510136 1.090486 2.737816 36 H 2.170088 4.239850 2.691133 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766268 3.750236 39 H 3.735004 3.917207 2.133553 3.577349 4.908379 40 H 5.159448 5.044433 3.426071 5.646111 6.479833 41 H 5.604013 5.735711 3.423558 5.339398 6.999064 42 H 4.942003 2.860827 3.752130 6.229922 5.528642 43 H 4.948877 5.363722 7.158859 5.825771 3.494298 44 H 6.457716 4.456933 4.797652 7.243121 7.037776 45 H 6.334160 6.888069 8.583630 6.863319 4.839151 46 H 4.580795 5.215231 6.173502 4.623019 3.727912 47 H 8.291576 8.765482 10.410269 8.612246 6.866431 48 H 7.060296 7.543165 8.550201 6.972250 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383896 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402090 4.185378 6.869799 4.129215 4.805168 22 C 6.652096 7.247077 1.368373 8.007703 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745806 1.475049 9.258107 9.116972 25 C 4.534251 4.153605 7.384460 5.130812 4.785977 26 C 9.125758 9.106617 2.508055 10.487243 10.473689 27 C 8.099195 7.516199 2.484380 9.395351 8.888534 28 C 10.321736 10.101013 3.778912 11.674635 11.479451 29 C 9.422684 8.687730 3.763800 10.700485 10.047367 30 C 10.454062 9.913446 4.266663 11.770853 11.286153 31 C 11.808059 11.139152 5.704593 13.109400 12.500488 32 H 2.765944 3.846523 4.315012 3.985860 4.811414 33 H 4.123113 4.471007 3.659646 5.449165 5.722612 34 H 2.942031 4.210158 4.680626 4.229903 5.209972 35 H 4.551624 3.774518 4.071402 5.567810 4.933606 36 H 3.381427 2.958687 5.335338 4.156497 3.803196 37 H 4.574518 4.589585 4.290076 5.532193 5.540495 38 H 3.962719 2.851588 4.917872 5.012655 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335496 4.693748 7.094885 3.997524 5.204995 43 H 7.567638 8.282152 2.213682 8.914735 9.544902 44 H 5.408501 4.672909 8.125107 5.877470 5.188546 45 H 9.249203 9.498280 2.735440 10.614041 10.840230 46 H 7.330491 6.551089 2.673395 8.581725 7.912430 47 H 11.257773 11.134427 4.655195 12.619610 12.511552 48 H 9.761865 8.771608 4.633866 10.983985 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756600 8.826065 0.000000 24 C 7.934313 2.536680 9.768363 0.000000 25 C 2.091511 7.702236 5.217849 8.162779 0.000000 26 C 9.018188 3.022596 11.072160 1.401365 9.328250 27 C 8.099942 3.766751 9.714103 1.400856 7.980302 28 C 10.094464 4.404393 12.174934 2.421961 10.202356 29 C 9.280717 4.948084 10.948936 2.422023 8.981695 30 C 10.212168 5.203033 12.118497 2.791753 10.044067 31 C 11.474493 6.616785 13.395524 4.229699 11.162996 32 H 4.769776 4.230505 4.838547 5.697218 5.924849 33 H 3.245747 3.817189 6.102060 4.692263 3.888669 34 H 2.642763 4.444632 5.188138 5.971785 4.134688 35 H 6.321319 4.869949 5.694309 4.863361 6.510840 36 H 5.984574 5.798470 4.302638 6.375295 6.461719 37 H 6.875164 4.677858 5.930697 5.330840 7.535788 38 H 3.770890 5.622247 5.057094 5.622970 3.251050 39 H 4.680610 7.217167 3.372270 7.354249 4.238209 40 H 4.581339 8.524377 2.163054 9.986765 5.829433 41 H 5.641975 9.388800 2.141532 9.781217 5.300253 42 H 1.081185 6.861763 4.882271 8.273490 3.152428 43 H 7.557380 1.079922 9.796671 2.941687 8.488263 44 H 3.135850 8.551615 5.751305 8.774869 1.080504 45 H 9.162842 2.726984 11.317247 2.161991 9.694819 46 H 7.454533 4.031058 8.803277 2.146684 7.218516 47 H 10.968950 5.068213 13.169587 3.406310 11.139157 48 H 9.609850 5.890330 11.100704 3.406704 9.085810 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805522 6.152503 8.075688 7.531519 8.391744 33 H 5.792507 4.971245 6.891892 6.215548 7.072680 34 H 7.002687 6.439313 8.235037 7.760577 8.567884 35 H 6.183722 4.662337 7.124147 5.845680 6.978162 36 H 7.651025 6.349328 8.708655 7.584852 8.678717 37 H 6.461458 5.534656 7.555083 6.775388 7.690727 38 H 6.961907 5.266999 7.824653 6.356927 7.560506 39 H 8.745055 6.945524 9.631522 8.025126 9.310915 40 H 11.157688 10.230723 12.393446 11.562691 12.577940 41 H 11.162471 9.422376 12.094535 10.502171 11.793665 42 H 9.287602 8.600488 10.443501 9.835958 10.691523 43 H 2.916138 4.304231 4.246812 5.302410 5.276916 44 H 9.947054 8.448397 10.720342 9.340833 10.442118 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398296 3.329253 0.000000 34 H 9.946568 2.562212 1.782545 0.000000 35 H 8.226746 3.061651 4.269410 4.699611 0.000000 36 H 9.963280 2.502437 4.747914 4.521918 1.777485 37 H 9.003329 2.488116 4.909121 4.831507 1.774753 38 H 8.740965 4.038715 2.567895 3.507069 3.450580 39 H 10.467904 4.300905 4.513772 4.670744 3.444591 40 H 13.942981 4.520699 6.127514 4.696286 6.453966 41 H 12.943884 5.785601 6.577218 6.217408 5.484794 42 H 12.000548 4.678440 3.636495 2.534680 6.707164 43 H 6.618986 5.166602 4.632100 5.206472 5.932546 44 H 11.472931 6.864989 4.778286 5.186482 7.124800 45 H 4.587358 6.825831 5.997078 7.006758 6.639144 46 H 4.600729 5.592528 4.467603 5.939397 3.821958 47 H 2.674336 8.951074 7.786635 9.075140 8.138868 48 H 2.673181 8.067937 6.701169 8.300439 6.074076 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095286 4.632515 2.390032 0.000000 40 H 4.975800 6.201100 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297649 42 H 6.205308 6.991511 4.582177 5.346298 4.212421 43 H 6.842732 5.655002 6.600570 8.272125 9.365268 44 H 7.148480 8.296888 3.768107 4.599097 6.604741 45 H 7.950775 6.661164 7.482024 9.248876 11.196670 46 H 5.533222 4.945333 4.345658 5.923616 9.468724 47 H 9.688942 8.460603 8.858940 10.691134 13.301304 48 H 7.840328 7.199127 6.449391 8.003740 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127956 0.000000 43 H 10.431175 7.512990 0.000000 44 H 5.503117 4.168857 9.340952 0.000000 45 H 11.600624 9.310498 2.267134 10.392928 0.000000 46 H 8.400487 8.022422 4.774021 7.654999 4.295394 47 H 13.147674 11.271200 4.702809 11.667641 2.461276 48 H 10.446555 10.255598 6.322281 9.330441 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730229176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3140 599. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000809 -0.000003073 -0.000002160 2 9 0.000000557 -0.000002425 -0.000000081 3 9 -0.000000289 0.000001272 0.000000606 4 8 -0.000000291 0.000001394 0.000000653 5 7 -0.000000002 -0.000001322 0.000003353 6 7 -0.000000081 -0.000000168 -0.000001562 7 7 0.000000077 0.000000553 0.000003818 8 7 0.000000190 -0.000001502 0.000005295 9 7 -0.000000694 0.000002668 -0.000001025 10 6 -0.000000041 -0.000000043 0.000000232 11 6 0.000000293 -0.000000346 -0.000001519 12 6 0.000000296 -0.000001596 0.000001422 13 6 0.000000002 0.000000394 0.000000316 14 6 -0.000000037 0.000001047 -0.000002731 15 6 0.000000283 -0.000001166 -0.000001585 16 6 0.000000036 -0.000000897 0.000000157 17 6 -0.000000406 0.000001927 0.000000634 18 6 0.000000440 -0.000001096 -0.000001573 19 6 0.000000084 -0.000000606 0.000000152 20 6 -0.000000600 0.000002228 0.000000741 21 6 -0.000000162 -0.000001681 0.000003754 22 6 0.000000631 -0.000002841 -0.000001851 23 6 -0.000000165 0.000001004 0.000000608 24 6 0.000000249 -0.000000297 -0.000001588 25 6 -0.000000736 0.000000027 0.000005348 26 6 0.000000370 -0.000001042 -0.000002003 27 6 -0.000000176 0.000001289 -0.000001114 28 6 0.000000038 -0.000000407 -0.000001582 29 6 -0.000000568 0.000002039 -0.000001051 30 6 -0.000000390 0.000001228 -0.000001293 31 6 0.000000235 0.000002285 -0.000001403 32 1 0.000000396 -0.000001441 -0.000001891 33 1 0.000000217 -0.000001403 0.000001586 34 1 0.000000431 -0.000002572 0.000001049 35 1 -0.000000273 0.000001987 -0.000002397 36 1 -0.000000152 0.000001473 -0.000002718 37 1 0.000000102 0.000000656 -0.000004043 38 1 -0.000000456 0.000001576 0.000001890 39 1 -0.000000633 0.000002939 0.000000810 40 1 0.000000340 -0.000001603 0.000000046 41 1 -0.000000750 0.000003498 0.000000974 42 1 0.000000443 -0.000003170 0.000003387 43 1 0.000000883 -0.000003756 -0.000002060 44 1 -0.000000559 0.000000992 0.000006242 45 1 0.000000637 -0.000002317 -0.000002366 46 1 -0.000000326 0.000001900 -0.000000780 47 1 0.000000370 -0.000000927 -0.000002132 48 1 -0.000000620 0.000003321 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000105 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= -2.09D-11 DEPred=-8.22D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.93745405D-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: 0.13595 0.86405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 0.00000 0.00000 2.18058 A39 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 A44 2.09234 0.00000 -0.00000 0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 0.00000 2.20333 A48 2.04214 0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 -0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09165 A54 1.92505 0.00000 0.00000 -0.00000 0.00000 1.92505 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-3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.841277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550705 2.613050 2 9 0 -3.555457 -0.924283 1.740455 3 9 0 -6.938801 -0.986711 -1.491129 4 8 0 -0.783505 0.306807 -1.221873 5 7 0 -2.203780 2.004650 0.784477 6 7 0 1.569204 -1.036959 0.238668 7 7 0 -1.994665 2.742601 -0.325319 8 7 0 -3.829720 3.466295 0.764800 9 7 0 8.696816 0.780414 -1.731141 10 6 0 -1.506664 -0.179501 -0.116717 11 6 0 -0.867568 -1.537871 0.290948 12 6 0 -1.387734 0.834061 1.046900 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783455 -2.491133 -0.903805 15 6 0 0.498719 -1.349545 0.899593 16 6 0 -3.934628 -0.764330 0.453200 17 6 0 -3.420329 -0.237594 -1.803041 18 6 0 2.669097 -0.932663 1.066651 19 6 0 -5.270064 -0.968425 0.152994 20 6 0 -4.752102 -0.433371 -2.158058 21 6 0 -3.306603 2.438587 1.412924 22 6 0 2.416190 -1.173741 2.389664 23 6 0 -5.651866 -0.795517 -1.168828 24 6 0 3.973882 -0.574163 0.479468 25 6 0 -2.993493 3.608020 -0.292597 26 6 0 5.158064 -0.666400 1.223127 27 6 0 4.034251 -0.131990 -0.848401 28 6 0 6.375317 -0.316864 0.660577 29 6 0 5.247061 0.218555 -1.422324 30 6 0 6.420955 0.127792 -0.666385 31 6 0 7.681615 0.489279 -1.256092 32 1 0 -1.519499 -1.969443 1.057606 33 1 0 -0.343402 1.144271 1.131727 34 1 0 -1.718782 0.407359 1.993562 35 1 0 -0.125090 -2.073246 -1.666096 36 1 0 -1.773499 -2.650974 -1.336802 37 1 0 -0.383536 -3.455388 -0.583211 38 1 0 -1.026489 1.241687 -1.341728 39 1 0 -2.695114 0.039254 -2.559143 40 1 0 -5.980299 -1.248889 0.920523 41 1 0 -5.093706 -0.310241 -3.178585 42 1 0 -3.674659 1.985530 2.322998 43 1 0 3.095482 -1.143395 3.228636 44 1 0 -3.115053 4.364800 -1.054173 45 1 0 5.135336 -1.024966 2.246389 46 1 0 3.117384 -0.064808 -1.421905 47 1 0 7.289530 -0.391438 1.238438 48 1 0 5.290725 0.562923 -2.449456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975466 3.364457 6.045415 2.987523 0.000000 6 N 2.561247 5.341368 8.682216 3.078007 4.876956 7 N 5.885799 4.488823 6.301695 2.864230 1.349055 8 N 7.044982 4.506029 5.880890 4.817537 2.186429 9 N 9.345261 12.848197 15.736990 9.505795 11.253892 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569777 2.876076 6.369548 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138977 6.363688 2.815961 5.007962 15 C 1.744572 4.162240 7.820736 2.981312 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260923 9.942679 4.323666 5.696697 19 C 6.536529 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820157 3.387933 5.775729 4.225242 1.341441 22 C 1.715290 6.012011 10.129728 5.047106 5.832917 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642226 11.096851 5.128685 6.701255 25 C 7.009103 4.999087 6.173612 4.079903 2.086752 26 C 4.698521 8.732673 12.401771 6.498262 7.843703 27 C 4.972872 8.058137 11.025041 4.852092 6.792978 28 C 6.073786 10.007766 13.503491 7.428413 8.888514 29 C 6.290300 9.423034 12.245515 6.034542 7.973402 30 C 6.755978 10.316421 13.431508 7.228061 8.945035 31 C 8.189679 11.715342 14.696610 8.467155 10.206924 32 H 2.789426 2.388256 6.068826 3.304396 4.041814 33 H 3.266479 3.868690 7.410786 2.536626 2.078904 34 H 3.217344 2.282698 6.429238 3.350206 2.061176 35 H 4.400416 4.969117 6.902016 2.509083 5.191868 36 H 4.818657 3.953018 5.428991 3.121180 5.134180 37 H 3.891860 4.676216 7.063298 3.836922 5.915731 38 H 5.159598 4.537285 6.320088 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348216 3.909473 40 H 6.953983 2.580216 2.608357 5.832385 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677666 2.969945 5.834072 4.872679 2.128590 43 H 2.451438 6.818921 11.089976 6.079199 6.630707 44 H 7.964974 5.998191 6.591710 4.683113 3.127517 45 H 4.424201 8.706089 12.639434 6.988214 8.073313 46 H 4.904726 7.434112 10.098592 3.923652 6.120912 47 H 6.774718 10.869669 14.500010 8.468446 9.801544 48 H 7.116438 9.900609 12.364508 6.202324 8.288818 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960579 13.052117 0.000000 10 C 3.212864 2.969905 4.411971 10.374912 0.000000 11 C 2.488273 4.469069 5.834429 10.046926 1.555573 12 C 3.591301 2.427730 3.601601 10.460332 1.547726 13 C 4.647680 3.294077 4.151070 11.797863 1.531821 14 C 2.992468 5.403115 6.896008 10.062954 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514755 4.082661 4.243383 12.911660 2.561610 17 C 5.450046 3.619081 4.525506 12.160046 2.551310 18 C 1.380651 6.098838 7.853443 6.862629 4.405064 19 C 6.840148 4.972800 4.702727 14.201484 3.854650 20 C 6.787305 4.587940 4.959968 13.510326 3.842446 21 C 6.101786 2.198885 1.322839 12.518656 3.526183 22 C 2.315790 6.493421 7.948680 7.761831 4.760173 23 C 7.360923 5.157995 5.022169 14.445914 4.320777 24 C 2.460618 6.875476 8.792208 5.387743 5.526986 25 C 6.532708 1.321998 1.355526 12.113137 4.072703 26 C 3.739839 8.073445 9.903004 4.831535 6.815486 27 C 2.842032 6.699606 8.797279 4.832310 5.589218 28 C 4.878040 8.965987 10.884206 3.509087 7.921406 29 C 4.226327 7.747053 9.885306 3.508827 6.890272 30 C 5.071021 8.819083 10.875212 2.595990 7.952591 31 C 6.474973 9.978687 12.060574 1.158044 9.282774 32 H 3.328705 4.933724 5.913553 10.941295 2.140817 33 H 3.035355 2.721087 4.204860 9.489676 2.159667 34 H 3.997069 3.302526 3.914461 11.067848 2.200609 35 H 2.751844 5.337169 7.093663 9.272197 2.809909 36 H 4.032469 5.492055 6.787176 11.025308 2.769114 37 H 3.215194 6.409158 7.848758 10.085264 3.494348 38 H 3.798355 2.055042 4.152643 9.742027 1.936747 39 H 5.212521 3.576126 4.907192 11.446002 2.725015 40 H 7.583194 5.776625 5.184805 15.052146 4.715175 41 H 7.523303 5.202405 5.604477 13.909102 4.717944 42 H 6.401404 3.226317 2.155155 13.074469 3.916602 43 H 3.358685 7.324012 8.676298 7.724984 5.770634 44 H 7.265859 2.101910 2.150981 12.362296 4.910846 45 H 4.092479 8.464346 10.136013 5.635981 7.100369 46 H 2.469705 5.934399 8.093987 5.651556 4.806088 47 H 5.842805 9.922894 11.778971 3.488853 8.902493 48 H 4.861620 7.895560 10.096708 3.487798 7.224773 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548536 3.660881 1.395490 3.583319 4.888723 18 C 3.670965 4.424882 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829367 20 C 4.723046 4.816338 2.436794 4.643027 6.144894 21 C 4.797910 2.527950 3.431166 6.002970 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162052 6.512681 24 C 4.940031 5.572433 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180155 26 C 6.159274 6.717880 8.317084 6.569257 4.720260 27 C 5.225174 5.824375 7.024714 5.364598 4.127700 28 C 7.354377 7.857407 9.422428 7.643478 5.971429 29 C 6.588551 7.106083 8.298942 6.631620 5.513346 30 C 7.537472 8.025571 9.413560 7.669332 6.301404 31 C 8.921389 9.363532 10.722140 8.981334 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721651 1.089879 2.897610 4.203669 3.033281 35 H 2.160537 4.172176 3.510134 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766270 3.750235 39 H 3.735006 3.917206 2.133553 3.577352 4.908379 40 H 5.159448 5.044433 3.426071 5.646108 6.479834 41 H 5.604015 5.735710 3.423558 5.339399 6.999064 42 H 4.941998 2.860827 3.752120 6.229914 5.528643 43 H 4.948876 5.363723 7.158859 5.825771 3.494297 44 H 6.457714 4.456933 4.797648 7.243120 7.037776 45 H 6.334166 6.888047 8.583625 6.863340 4.839155 46 H 4.580788 5.215271 6.173511 4.622989 3.727909 47 H 8.291579 8.765470 10.410264 8.612259 6.866433 48 H 7.060291 7.543198 8.550208 6.972227 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402082 4.185368 6.869805 4.129205 4.805156 22 C 6.652098 7.247076 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534248 4.153598 7.384462 5.130807 4.785969 26 C 9.125757 9.106613 2.508055 10.487243 10.473686 27 C 8.099201 7.516200 2.484381 9.395355 8.888534 28 C 10.321735 10.101009 3.778912 11.674634 11.479448 29 C 9.422689 8.687731 3.763801 10.700488 10.047366 30 C 10.454064 9.913444 4.266664 11.770854 11.286150 31 C 11.808062 11.139150 5.704594 13.109401 12.500485 32 H 2.765945 3.846526 4.315013 3.985862 4.811417 33 H 4.123113 4.471007 3.659650 5.449165 5.722611 34 H 2.942031 4.210157 4.680631 4.229903 5.209972 35 H 4.551621 3.774516 4.071402 5.567806 4.933604 36 H 3.381422 2.958688 5.335338 4.156493 3.803196 37 H 4.574515 4.589586 4.290076 5.532191 5.540495 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335485 4.693736 7.094892 3.997510 5.204981 43 H 7.567640 8.282152 2.213683 8.914737 9.544903 44 H 5.408498 4.672903 8.125109 5.877466 5.188539 45 H 9.249200 9.498276 2.735441 10.614040 10.840228 46 H 7.330500 6.551093 2.673395 8.581731 7.912431 47 H 11.257770 11.134422 4.655195 12.619608 12.511548 48 H 9.761872 8.771610 4.633866 10.983989 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756588 8.826066 0.000000 24 C 7.934322 2.536680 9.768362 0.000000 25 C 2.091511 7.702236 5.217842 8.162785 0.000000 26 C 9.018179 3.022595 11.072159 1.401365 9.328235 27 C 8.099975 3.766754 9.714103 1.400856 7.980337 28 C 10.094459 4.404392 12.174932 2.421961 10.202346 29 C 9.280751 4.948088 10.948936 2.422024 8.981730 30 C 10.212183 5.203035 12.118496 2.791753 10.044080 31 C 11.474510 6.616787 13.395522 4.229700 11.163010 32 H 4.769771 4.230505 4.838550 5.697218 5.924847 33 H 3.245749 3.817189 6.102059 4.692270 3.888669 34 H 2.642764 4.444634 5.188138 5.971791 4.134688 35 H 6.321315 4.869949 5.694305 4.863360 6.510839 36 H 5.984566 5.798470 4.302635 6.375293 6.461715 37 H 6.875159 4.677859 5.930696 5.330838 7.535785 38 H 3.770888 5.622243 5.057094 5.622969 3.251048 39 H 4.680601 7.217165 3.372270 7.354246 4.238201 40 H 4.581330 8.524380 2.163054 9.986767 5.829429 41 H 5.641963 9.388800 2.141532 9.781214 5.300244 42 H 1.081185 6.861770 4.882255 8.273501 3.152428 43 H 7.557386 1.079922 9.796673 2.941689 8.488265 44 H 3.135850 8.551614 5.751299 8.774874 1.080504 45 H 9.162815 2.726979 11.317247 2.161991 9.694785 46 H 7.454586 4.031062 8.803280 2.146684 7.218575 47 H 10.968935 5.068211 13.169584 3.406310 11.139134 48 H 9.609898 5.890334 11.100705 3.406705 9.085864 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075691 7.531515 8.391744 33 H 5.792496 4.971277 6.891885 6.215577 7.072691 34 H 7.002681 6.439336 8.235034 7.760598 8.567893 35 H 6.183732 4.662320 7.124155 5.845664 6.978159 36 H 7.651035 6.349313 8.708662 7.584838 8.678714 37 H 6.461474 5.534631 7.555094 6.775366 7.690722 38 H 6.961894 5.267016 7.824643 6.356943 7.560508 39 H 8.745051 6.945524 9.631517 8.025125 9.310912 40 H 11.157688 10.230727 12.393446 11.562695 12.577942 41 H 11.162468 9.422374 12.094531 10.502167 11.793661 42 H 9.287596 8.600521 10.443500 9.835991 10.691540 43 H 2.916134 4.304237 4.246811 5.302417 5.276919 44 H 9.947036 8.448433 10.720330 9.340869 10.442130 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398308 3.329251 0.000000 34 H 9.946578 2.562210 1.782545 0.000000 35 H 8.226742 3.061651 4.269413 4.699612 0.000000 36 H 9.963276 2.502437 4.747915 4.521916 1.777485 37 H 9.003323 2.488117 4.909122 4.831507 1.774753 38 H 8.740968 4.038715 2.567894 3.507068 3.450582 39 H 10.467901 4.300908 4.513771 4.670743 3.444591 40 H 13.942983 4.520700 6.127514 4.696286 6.453962 41 H 12.943880 5.785604 6.577217 6.217408 5.484792 42 H 12.000567 4.678434 3.636498 2.534681 6.707158 43 H 6.618989 5.166602 4.632101 5.206475 5.932546 44 H 11.472945 6.864987 4.778286 5.186482 7.124799 45 H 4.587357 6.825838 5.997051 7.006740 6.639165 46 H 4.600729 5.592522 4.467656 5.939433 3.821923 47 H 2.674336 8.951078 7.786619 9.075130 8.138882 48 H 2.673181 8.067931 6.701211 8.300470 6.074051 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095290 4.632517 2.390031 0.000000 40 H 4.975794 6.201097 5.988403 4.955787 0.000000 41 H 4.460378 6.230057 4.724910 2.501819 4.297649 42 H 6.205297 6.991504 4.582174 5.346288 4.212407 43 H 6.842732 5.655003 6.600567 8.272124 9.365272 44 H 7.148478 8.296886 3.768106 4.599090 6.604738 45 H 7.950795 6.661196 7.482004 9.248872 11.196669 46 H 5.533194 4.945289 4.345693 5.923619 9.468730 47 H 9.688955 8.460623 8.858924 10.691128 13.301303 48 H 7.840305 7.199092 6.449417 8.003741 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127942 0.000000 43 H 10.431175 7.512999 0.000000 44 H 5.503108 4.168857 9.340953 0.000000 45 H 11.600623 9.310476 2.267121 10.392892 0.000000 46 H 8.400485 8.022471 4.774029 7.655059 4.295394 47 H 13.147669 11.271189 4.702804 11.667614 2.461275 48 H 10.446551 10.255644 6.322289 9.330498 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731018225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 -0.000003161 -0.000001932 2 9 0.000000506 -0.000002416 -0.000000134 3 9 -0.000000280 0.000001274 0.000000616 4 8 -0.000000332 0.000001418 0.000000675 5 7 0.000000100 -0.000001120 0.000003034 6 7 0.000000230 -0.000000180 -0.000001525 7 7 -0.000000373 0.000000219 0.000003995 8 7 -0.000000143 -0.000001220 0.000005281 9 7 -0.000000490 0.000002744 -0.000001089 10 6 -0.000000027 0.000000028 0.000000250 11 6 0.000000184 -0.000000460 -0.000001576 12 6 0.000000172 -0.000001408 0.000001480 13 6 -0.000000047 0.000000354 0.000000361 14 6 -0.000000043 0.000001042 -0.000002742 15 6 0.000000290 -0.000001094 -0.000001669 16 6 0.000000154 -0.000000883 0.000000157 17 6 -0.000000446 0.000001925 0.000000633 18 6 0.000000366 -0.000001136 -0.000001712 19 6 0.000000092 -0.000000609 0.000000214 20 6 -0.000000497 0.000002256 0.000000755 21 6 0.000000177 -0.000002030 0.000003935 22 6 0.000000681 -0.000002733 -0.000002009 23 6 -0.000000234 0.000000993 0.000000527 24 6 0.000000126 -0.000000309 -0.000001568 25 6 -0.000000229 0.000000092 0.000005221 26 6 0.000000271 -0.000001137 -0.000002011 27 6 -0.000000201 0.000001304 -0.000000972 28 6 0.000000205 -0.000000371 -0.000001801 29 6 -0.000000457 0.000002126 -0.000000972 30 6 -0.000000210 0.000001262 -0.000001296 31 6 -0.000000256 0.000002127 -0.000001225 32 1 0.000000401 -0.000001433 -0.000001923 33 1 0.000000190 -0.000001434 0.000001587 34 1 0.000000461 -0.000002600 0.000001045 35 1 -0.000000256 0.000002006 -0.000002403 36 1 -0.000000139 0.000001479 -0.000002699 37 1 0.000000116 0.000000658 -0.000004023 38 1 -0.000000426 0.000001534 0.000001883 39 1 -0.000000641 0.000002903 0.000000814 40 1 0.000000320 -0.000001598 0.000000053 41 1 -0.000000758 0.000003479 0.000000989 42 1 0.000000415 -0.000003148 0.000003462 43 1 0.000000871 -0.000003739 -0.000002051 44 1 -0.000000608 0.000001037 0.000006218 45 1 0.000000642 -0.000002393 -0.000002418 46 1 -0.000000335 0.000001963 -0.000000745 47 1 0.000000347 -0.000000996 -0.000002174 48 1 -0.000000638 0.000003385 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000019 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= 1.59D-11 DEPred=-6.84D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.44559034D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88935 0.11065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.801572D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550701 2.613051 2 9 0 -3.555457 -0.924281 1.740455 3 9 0 -6.938800 -0.986713 -1.491130 4 8 0 -0.783505 0.306809 -1.221872 5 7 0 -2.203782 2.004651 0.784478 6 7 0 1.569204 -1.036958 0.238668 7 7 0 -1.994667 2.742602 -0.325318 8 7 0 -3.829725 3.466292 0.764798 9 7 0 8.696818 0.780409 -1.731143 10 6 0 -1.506663 -0.179499 -0.116716 11 6 0 -0.867567 -1.537870 0.290949 12 6 0 -1.387735 0.834063 1.046901 13 6 0 -2.976276 -0.397514 -0.489788 14 6 0 -0.783454 -2.491132 -0.903804 15 6 0 0.498720 -1.349543 0.899594 16 6 0 -3.934628 -0.764330 0.453200 17 6 0 -3.420328 -0.237594 -1.803041 18 6 0 2.669097 -0.932661 1.066651 19 6 0 -5.270063 -0.968426 0.152993 20 6 0 -4.752100 -0.433372 -2.158059 21 6 0 -3.306607 2.438584 1.412923 22 6 0 2.416191 -1.173738 2.389665 23 6 0 -5.651865 -0.795519 -1.168829 24 6 0 3.973883 -0.574163 0.479468 25 6 0 -2.993497 3.608019 -0.292598 26 6 0 5.158065 -0.666405 1.223125 27 6 0 4.034251 -0.131985 -0.848400 28 6 0 6.375319 -0.316870 0.660575 29 6 0 5.247061 0.218558 -1.422323 30 6 0 6.420956 0.127790 -0.666386 31 6 0 7.681616 0.489276 -1.256093 32 1 0 -1.519499 -1.969442 1.057608 33 1 0 -0.343403 1.144273 1.131728 34 1 0 -1.718782 0.407361 1.993563 35 1 0 -0.125091 -2.073245 -1.666095 36 1 0 -1.773499 -2.650974 -1.336800 37 1 0 -0.383535 -3.455386 -0.583210 38 1 0 -1.026490 1.241688 -1.341727 39 1 0 -2.695112 0.039254 -2.559143 40 1 0 -5.980299 -1.248890 0.920522 41 1 0 -5.093704 -0.310243 -3.178586 42 1 0 -3.674664 1.985526 2.322996 43 1 0 3.095482 -1.143390 3.228636 44 1 0 -3.115058 4.364798 -1.054174 45 1 0 5.135337 -1.024975 2.246386 46 1 0 3.117384 -0.064800 -1.421902 47 1 0 7.289532 -0.391449 1.238435 48 1 0 5.290725 0.562929 -2.449454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531296 4.239657 6.295503 0.000000 5 N 4.975465 3.364456 6.045415 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876958 7 N 5.885797 4.488822 6.301695 2.864230 1.349055 8 N 7.044981 4.506025 5.880885 4.817536 2.186429 9 N 9.345261 12.848199 15.736990 9.505797 11.253897 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351334 2.387160 3.818179 12 C 3.569776 2.876076 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138976 6.363687 2.815962 5.007962 15 C 1.744572 4.162241 7.820735 2.981311 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260924 9.942679 4.323666 5.696699 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820156 3.387930 5.775726 4.225241 1.341441 22 C 1.715290 6.012012 10.129728 5.047105 5.832917 23 C 7.480433 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642227 11.096851 5.128685 6.701258 25 C 7.009102 4.999085 6.173610 4.079903 2.086752 26 C 4.698521 8.732675 12.401771 6.498262 7.843708 27 C 4.972871 8.058138 11.025040 4.852092 6.792979 28 C 6.073786 10.007767 13.503491 7.428414 8.888520 29 C 6.290300 9.423034 12.245514 6.034542 7.973403 30 C 6.755978 10.316422 13.431508 7.228061 8.945039 31 C 8.189679 11.715343 14.696610 8.467156 10.206929 32 H 2.789426 2.388256 6.068826 3.304396 4.041813 33 H 3.266478 3.868690 7.410786 2.536626 2.078904 34 H 3.217343 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969116 6.902014 2.509083 5.191868 36 H 4.818658 3.953017 5.428989 3.121181 5.134180 37 H 3.891862 4.676216 7.063297 3.836923 5.915731 38 H 5.159597 4.537284 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348217 3.909474 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677665 2.969940 5.834068 4.872678 2.128591 43 H 2.451438 6.818922 11.089976 6.079197 6.630707 44 H 7.964973 5.998188 6.591707 4.683112 3.127517 45 H 4.424201 8.706091 12.639433 6.988215 8.073319 46 H 4.904725 7.434112 10.098591 3.923651 6.120911 47 H 6.774718 10.869671 14.500010 8.468447 9.801550 48 H 7.116438 9.900610 12.364508 6.202324 8.288818 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050143 2.253778 0.000000 9 N 7.614844 10.960584 13.052125 0.000000 10 C 3.212864 2.969905 4.411970 10.374913 0.000000 11 C 2.488273 4.469069 5.834428 10.046926 1.555573 12 C 3.591302 2.427730 3.601601 10.460335 1.547726 13 C 4.647680 3.294076 4.151067 11.797864 1.531821 14 C 2.992468 5.403115 6.896006 10.062953 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514755 4.082660 4.243378 12.911661 2.561610 17 C 5.450046 3.619081 4.525503 12.160046 2.551310 18 C 1.380651 6.098839 7.853445 6.862629 4.405064 19 C 6.840148 4.972799 4.702722 14.201484 3.854650 20 C 6.787305 4.587940 4.959964 13.510326 3.842446 21 C 6.101787 2.198885 1.322839 12.518662 3.526182 22 C 2.315790 6.493421 7.948681 7.761831 4.760172 23 C 7.360923 5.157994 5.022164 14.445914 4.320777 24 C 2.460618 6.875478 8.792212 5.387743 5.526987 25 C 6.532710 1.321998 1.355526 12.113143 4.072702 26 C 3.739838 8.073450 9.903011 4.831536 6.815487 27 C 2.842033 6.699607 8.797280 4.832310 5.589218 28 C 4.878039 8.965992 10.884213 3.509087 7.921407 29 C 4.226327 7.747054 9.885308 3.508827 6.890272 30 C 5.071021 8.819087 10.875217 2.595990 7.952592 31 C 6.474973 9.978692 12.060581 1.158044 9.282776 32 H 3.328705 4.933723 5.913551 10.941295 2.140817 33 H 3.035357 2.721087 4.204860 9.489680 2.159667 34 H 3.997070 3.302526 3.914461 11.067851 2.200609 35 H 2.751845 5.337170 7.093660 9.272197 2.809909 36 H 4.032469 5.492055 6.787173 11.025308 2.769114 37 H 3.215193 6.409158 7.848756 10.085263 3.494348 38 H 3.798356 2.055042 4.152642 9.742029 1.936747 39 H 5.212521 3.576127 4.907190 11.446002 2.725016 40 H 7.583194 5.776624 5.184800 15.052147 4.715175 41 H 7.523303 5.202406 5.604474 13.909101 4.717944 42 H 6.401406 3.226317 2.155155 13.074475 3.916601 43 H 3.358685 7.324012 8.676299 7.724983 5.770634 44 H 7.265860 2.101910 2.150981 12.362303 4.910845 45 H 4.092478 8.464352 10.136021 5.635982 7.100370 46 H 2.469706 5.934397 8.093985 5.651556 4.806088 47 H 5.842805 9.922901 11.778981 3.488853 8.902495 48 H 4.861620 7.895560 10.096709 3.487799 7.224773 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431164 6.002968 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512680 24 C 4.940031 5.572435 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159273 6.717884 8.317084 6.569255 4.720260 27 C 5.225175 5.824376 7.024714 5.364600 4.127700 28 C 7.354377 7.857411 9.422429 7.643476 5.971428 29 C 6.588552 7.106084 8.298942 6.631621 5.513346 30 C 7.537472 8.025574 9.413560 7.669332 6.301404 31 C 8.921390 9.363535 10.722140 8.981334 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159447 5.044433 3.426071 5.646107 6.479834 41 H 5.604014 5.735711 3.423558 5.339397 6.999064 42 H 4.941996 2.860827 3.752117 6.229912 5.528643 43 H 4.948876 5.363723 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334165 6.888052 8.583626 6.863337 4.839154 46 H 4.580789 5.215270 6.173511 4.622992 3.727910 47 H 8.291579 8.765474 10.410265 8.612257 6.866432 48 H 7.060292 7.543198 8.550208 6.972229 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185366 6.869807 4.129201 4.805153 22 C 6.652098 7.247076 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258108 9.116971 25 C 4.534245 4.153597 7.384464 5.130804 4.785967 26 C 9.125757 9.106613 2.508055 10.487243 10.473686 27 C 8.099201 7.516199 2.484381 9.395355 8.888533 28 C 10.321736 10.101009 3.778912 11.674634 11.479448 29 C 9.422689 8.687730 3.763800 10.700489 10.047365 30 C 10.454065 9.913444 4.266663 11.770854 11.286150 31 C 11.808063 11.139150 5.704594 13.109402 12.500485 32 H 2.765945 3.846526 4.315013 3.985862 4.811417 33 H 4.123113 4.471007 3.659652 5.449165 5.722611 34 H 2.942031 4.210158 4.680632 4.229903 5.209973 35 H 4.551620 3.774514 4.071403 5.567805 4.933601 36 H 3.381420 2.958687 5.335338 4.156491 3.803195 37 H 4.574515 4.589585 4.290075 5.532190 5.540494 38 H 3.962719 2.851587 4.917870 5.012655 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335481 4.693734 7.094895 3.997505 5.204978 43 H 7.567641 8.282152 2.213683 8.914738 9.544902 44 H 5.408496 4.672901 8.125111 5.877463 5.188537 45 H 9.249201 9.498276 2.735440 10.614040 10.840228 46 H 7.330500 6.551092 2.673395 8.581731 7.912430 47 H 11.257771 11.134423 4.655195 12.619609 12.511548 48 H 9.761872 8.771609 4.633866 10.983989 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756585 8.826066 0.000000 24 C 7.934325 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217839 8.162788 0.000000 26 C 9.018185 3.022595 11.072159 1.401365 9.328241 27 C 8.099976 3.766753 9.714103 1.400856 7.980338 28 C 10.094466 4.404392 12.174932 2.421961 10.202353 29 C 9.280753 4.948087 10.948936 2.422024 8.981733 30 C 10.212188 5.203034 12.118496 2.791753 10.044085 31 C 11.474515 6.616787 13.395523 4.229700 11.163016 32 H 4.769769 4.230505 4.838550 5.697218 5.924845 33 H 3.245750 3.817190 6.102059 4.692273 3.888669 34 H 2.642764 4.444634 5.188138 5.971793 4.134688 35 H 6.321313 4.869950 5.694303 4.863361 6.510837 36 H 5.984563 5.798470 4.302633 6.375293 6.461714 37 H 6.875157 4.677859 5.930695 5.330837 7.535784 38 H 3.770887 5.622243 5.057094 5.622970 3.251047 39 H 4.680600 7.217164 3.372270 7.354246 4.238200 40 H 4.581326 8.524381 2.163054 9.986767 5.829426 41 H 5.641960 9.388799 2.141532 9.781214 5.300242 42 H 1.081185 6.861771 4.882252 8.273504 3.152428 43 H 7.557387 1.079922 9.796673 2.941689 8.488265 44 H 3.135850 8.551615 5.751296 8.774878 1.080504 45 H 9.162823 2.726980 11.317247 2.161991 9.694793 46 H 7.454584 4.031062 8.803279 2.146684 7.218573 47 H 10.968943 5.068211 13.169584 3.406310 11.139143 48 H 9.609899 5.890334 11.100705 3.406705 9.085864 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531516 8.391743 33 H 5.792501 4.971278 6.891890 6.215579 7.072695 34 H 7.002684 6.439336 8.235038 7.760599 8.567896 35 H 6.183731 4.662322 7.124154 5.845665 6.978159 36 H 7.651033 6.349315 8.708661 7.584839 8.678714 37 H 6.461470 5.534632 7.555090 6.775366 7.690720 38 H 6.961897 5.267015 7.824646 6.356943 7.560510 39 H 8.745050 6.945524 9.631517 8.025125 9.310912 40 H 11.157689 10.230727 12.393447 11.562696 12.577943 41 H 11.162467 9.422373 12.094531 10.502167 11.793660 42 H 9.287603 8.600522 10.443507 9.835994 10.691545 43 H 2.916134 4.304236 4.246811 5.302416 5.276919 44 H 9.947043 8.448434 10.720337 9.340871 10.442135 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398312 3.329251 0.000000 34 H 9.946581 2.562209 1.782545 0.000000 35 H 8.226742 3.061651 4.269414 4.699612 0.000000 36 H 9.963276 2.502437 4.747916 4.521915 1.777485 37 H 9.003321 2.488117 4.909123 4.831506 1.774753 38 H 8.740971 4.038715 2.567893 3.507069 3.450582 39 H 10.467901 4.300908 4.513771 4.670744 3.444589 40 H 13.942984 4.520700 6.127514 4.696286 6.453961 41 H 12.943879 5.785604 6.577217 6.217409 5.484789 42 H 12.000573 4.678431 3.636499 2.534681 6.707156 43 H 6.618989 5.166602 4.632101 5.206475 5.932547 44 H 11.472952 6.864985 4.778286 5.186482 7.124798 45 H 4.587357 6.825837 5.997057 7.006744 6.639163 46 H 4.600729 5.592523 4.467654 5.939431 3.821927 47 H 2.674336 8.951077 7.786625 9.075134 8.138880 48 H 2.673181 8.067932 6.701211 8.300470 6.074053 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095290 4.632516 2.390031 0.000000 40 H 4.975792 6.201096 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297649 42 H 6.205294 6.991501 4.582174 5.346286 4.212402 43 H 6.842733 5.655003 6.600566 8.272123 9.365272 44 H 7.148476 8.296885 3.768106 4.599089 6.604735 45 H 7.950793 6.661191 7.482007 9.248872 11.196670 46 H 5.533197 4.945292 4.345691 5.923618 9.468730 47 H 9.688953 8.460618 8.858927 10.691129 13.301304 48 H 7.840308 7.199094 6.449417 8.003740 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431174 7.513001 0.000000 44 H 5.503106 4.168857 9.340953 0.000000 45 H 11.600622 9.310484 2.267123 10.392900 0.000000 46 H 8.400484 8.022469 4.774028 7.655057 4.295394 47 H 13.147669 11.271197 4.702805 11.667624 2.461275 48 H 10.446550 10.255645 6.322288 9.330498 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731812581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000721 -0.000003211 -0.000001889 2 9 0.000000486 -0.000002422 -0.000000160 3 9 -0.000000301 0.000001293 0.000000622 4 8 -0.000000348 0.000001415 0.000000673 5 7 0.000000017 -0.000001057 0.000002922 6 7 0.000000322 -0.000000168 -0.000001491 7 7 -0.000000399 0.000000133 0.000004064 8 7 -0.000000157 -0.000001066 0.000005361 9 7 -0.000000472 0.000002785 -0.000001082 10 6 -0.000000002 0.000000027 0.000000279 11 6 0.000000114 -0.000000458 -0.000001595 12 6 0.000000138 -0.000001326 0.000001479 13 6 -0.000000115 0.000000333 0.000000320 14 6 -0.000000035 0.000001004 -0.000002766 15 6 0.000000317 -0.000001069 -0.000001691 16 6 0.000000190 -0.000000870 0.000000157 17 6 -0.000000432 0.000001926 0.000000675 18 6 0.000000272 -0.000001093 -0.000001791 19 6 0.000000111 -0.000000606 0.000000236 20 6 -0.000000490 0.000002266 0.000000764 21 6 0.000000301 -0.000002176 0.000003981 22 6 0.000000742 -0.000002753 -0.000002005 23 6 -0.000000234 0.000000969 0.000000491 24 6 0.000000121 -0.000000317 -0.000001573 25 6 -0.000000188 0.000000031 0.000005150 26 6 0.000000233 -0.000001107 -0.000002016 27 6 -0.000000228 0.000001235 -0.000000934 28 6 0.000000193 -0.000000351 -0.000001703 29 6 -0.000000480 0.000002086 -0.000000991 30 6 -0.000000194 0.000001278 -0.000001316 31 6 -0.000000245 0.000002099 -0.000001255 32 1 0.000000412 -0.000001437 -0.000001923 33 1 0.000000192 -0.000001451 0.000001598 34 1 0.000000465 -0.000002599 0.000001021 35 1 -0.000000249 0.000002014 -0.000002393 36 1 -0.000000123 0.000001485 -0.000002691 37 1 0.000000117 0.000000660 -0.000004017 38 1 -0.000000411 0.000001532 0.000001877 39 1 -0.000000634 0.000002898 0.000000831 40 1 0.000000316 -0.000001598 0.000000059 41 1 -0.000000768 0.000003482 0.000000988 42 1 0.000000399 -0.000003121 0.000003461 43 1 0.000000867 -0.000003743 -0.000002056 44 1 -0.000000609 0.000001060 0.000006210 45 1 0.000000645 -0.000002347 -0.000002424 46 1 -0.000000313 0.000001926 -0.000000751 47 1 0.000000356 -0.000000947 -0.000002173 48 1 -0.000000621 0.000003355 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000062 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 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.54744145D-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= 1.49095346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71733 0.00000 0.00000 -0.00000 -0.00000 2.71733 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09235 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00344 A46 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 -0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 -0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 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-1.01990 D11 1.05744 0.00000 0.00000 -0.00000 -0.00000 1.05744 D12 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D13 1.96644 0.00000 0.00000 0.00000 0.00000 1.96644 D14 -2.23942 0.00000 0.00000 0.00001 0.00001 -2.23941 D15 -0.17005 0.00000 0.00000 0.00001 0.00001 -0.17004 D16 -0.01984 -0.00000 0.00000 0.00000 0.00000 -0.01984 D17 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 -0.00000 -0.00000 -3.01906 D19 0.12971 -0.00000 0.00000 -0.00000 -0.00000 0.12970 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92874 -0.00000 0.00000 0.00000 0.00000 -0.92873 D31 1.22458 0.00000 0.00000 0.00000 0.00000 1.22458 D32 -3.00909 -0.00000 0.00000 0.00000 0.00000 -3.00909 D33 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99481 D34 -0.84150 0.00000 0.00000 0.00000 0.00000 -0.84150 D35 1.20801 0.00000 0.00000 0.00000 0.00000 1.20801 D36 1.16520 0.00000 0.00000 0.00000 0.00000 1.16521 D37 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96466 D38 -0.91515 -0.00000 0.00000 0.00000 0.00000 -0.91515 D39 1.29056 -0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 -0.00000 -0.00000 -2.90114 D42 -2.94488 -0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 -0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 -0.00000 0.00000 -0.00000 -0.00000 -0.85339 D45 -0.83209 -0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 -0.00000 -0.00000 -2.91252 D47 1.25940 0.00000 0.00000 -0.00000 -0.00000 1.25940 D48 -3.04263 0.00000 0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 -0.00000 0.00000 -0.00001 -0.00001 0.10022 D50 1.18224 -0.00000 0.00000 -0.00000 -0.00000 1.18224 D51 -1.95810 -0.00000 0.00000 -0.00001 -0.00001 -1.95810 D52 -0.93657 0.00000 0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 0.00000 0.00000 -0.00001 -0.00001 2.20627 D54 1.10613 -0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 -0.00000 0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 0.00000 0.00000 0.00000 3.11907 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12883 D61 1.05321 0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03913 0.00000 0.00000 0.00000 0.00000 -1.03912 D63 1.86192 -0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28298 -0.00000 0.00000 0.00000 0.00000 -1.28298 D65 -2.25666 -0.00000 0.00000 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3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 -0.00001 -0.00001 -3.12664 D87 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95708 -0.00000 0.00000 -0.00011 -0.00011 -2.95719 D90 0.18458 -0.00000 0.00000 -0.00011 -0.00011 0.18447 D91 0.19267 -0.00000 0.00000 -0.00011 -0.00011 0.19256 D92 -2.94885 -0.00000 0.00000 -0.00011 -0.00011 -2.94896 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 0.00000 0.00000 -0.00001 -0.00001 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D105 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00001 0.00001 3.12437 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.524135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757808 -1.550730 2.613036 2 9 0 -3.555454 -0.924307 1.740447 3 9 0 -6.938807 -0.986684 -1.491129 4 8 0 -0.783506 0.306816 -1.221872 5 7 0 -2.203776 2.004641 0.784496 6 7 0 1.569203 -1.036963 0.238660 7 7 0 -1.994658 2.742604 -0.325292 8 7 0 -3.829710 3.466292 0.764835 9 7 0 8.696816 0.780419 -1.731140 10 6 0 -1.506664 -0.179502 -0.116720 11 6 0 -0.867568 -1.537877 0.290932 12 6 0 -1.387733 0.834048 1.046907 13 6 0 -2.976278 -0.397510 -0.489791 14 6 0 -0.783454 -2.491126 -0.903831 15 6 0 0.498718 -1.349556 0.899580 16 6 0 -3.934628 -0.764337 0.453195 17 6 0 -3.420334 -0.237570 -1.803040 18 6 0 2.669095 -0.932670 1.066645 19 6 0 -5.270065 -0.968425 0.152989 20 6 0 -4.752107 -0.433340 -2.158057 21 6 0 -3.306597 2.438574 1.412948 22 6 0 2.416186 -1.173762 2.389656 23 6 0 -5.651870 -0.795498 -1.168829 24 6 0 3.973881 -0.574167 0.479465 25 6 0 -2.993485 3.608024 -0.292562 26 6 0 5.158048 -0.666289 1.223162 27 6 0 4.034266 -0.132104 -0.848440 28 6 0 6.375301 -0.316753 0.660613 29 6 0 5.247076 0.218440 -1.422363 30 6 0 6.420955 0.127790 -0.666387 31 6 0 7.681615 0.489280 -1.256092 32 1 0 -1.519500 -1.969457 1.057586 33 1 0 -0.343400 1.144255 1.131739 34 1 0 -1.718782 0.407337 1.993565 35 1 0 -0.125087 -2.073232 -1.666116 36 1 0 -1.773497 -2.650960 -1.336833 37 1 0 -0.383539 -3.455385 -0.583247 38 1 0 -1.026488 1.241698 -1.341715 39 1 0 -2.695119 0.039288 -2.559139 40 1 0 -5.980299 -1.248898 0.920516 41 1 0 -5.093714 -0.310194 -3.178580 42 1 0 -3.674655 1.985509 2.323017 43 1 0 3.095476 -1.143429 3.228629 44 1 0 -3.115043 4.364812 -1.054130 45 1 0 5.135309 -1.024761 2.246457 46 1 0 3.117411 -0.065008 -1.421973 47 1 0 7.289502 -0.391238 1.238505 48 1 0 5.290752 0.562721 -2.449524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445003 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531296 4.239657 6.295503 0.000000 5 N 4.975460 3.364463 6.045412 2.987522 0.000000 6 N 2.561246 5.341364 8.682219 3.078009 4.876953 7 N 5.885793 4.488830 6.301695 2.864229 1.349055 8 N 7.044976 4.506040 5.880888 4.817536 2.186429 9 N 9.345264 12.848196 15.736993 9.505796 11.253890 10 C 3.802587 2.863799 5.661159 1.407417 2.463460 11 C 2.834463 3.114850 6.351338 2.387160 3.818179 12 C 3.569772 2.876079 6.369546 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416665 2.826817 14 C 3.953250 4.138975 6.363696 2.815960 5.007962 15 C 1.744572 4.162236 7.820738 2.981313 4.308986 16 C 5.225159 1.351436 3.585376 3.725961 3.282202 17 C 6.219565 3.611948 3.610832 2.754446 3.633575 18 C 2.535023 6.260918 9.942680 4.323666 5.696690 19 C 6.536525 2.337062 2.342681 4.862683 4.317412 20 C 7.373673 4.107476 2.352156 4.144160 4.593077 21 C 5.820150 3.387943 5.775725 4.225241 1.341441 22 C 1.715290 6.012004 10.129727 5.047106 5.832910 23 C 7.480431 3.588236 1.340386 4.991880 4.852381 24 C 3.981070 7.642222 11.096853 5.128685 6.701249 25 C 7.009097 4.999096 6.173610 4.079901 2.086751 26 C 4.698521 8.732656 12.401771 6.498245 7.843644 27 C 4.972876 8.058150 11.025048 4.852116 6.793035 28 C 6.073786 10.007750 13.503490 7.428399 8.888463 29 C 6.290304 9.423045 12.245521 6.034561 7.973452 30 C 6.755981 10.316419 13.431511 7.228062 8.945033 31 C 8.189682 11.715340 14.696613 8.467157 10.206923 32 H 2.789425 2.388252 6.068828 3.304396 4.041815 33 H 3.266472 3.868691 7.410784 2.536628 2.078904 34 H 3.217339 2.282698 6.429233 3.350206 2.061176 35 H 4.400415 4.969117 6.902028 2.509083 5.191868 36 H 4.818659 3.953018 5.429000 3.121176 5.134179 37 H 3.891864 4.676212 7.063304 3.836922 5.915731 38 H 5.159595 4.537287 6.320089 0.973348 2.547325 39 H 6.418898 4.489447 4.494680 2.348216 3.909466 40 H 6.953978 2.580216 2.608357 5.832386 4.986596 41 H 8.325987 5.190396 2.590270 4.773604 5.423668 42 H 5.677661 2.969954 5.834066 4.872678 2.128591 43 H 2.451436 6.818913 11.089973 6.079200 6.630701 44 H 7.964968 5.998200 6.591710 4.683111 3.127516 45 H 4.424199 8.706061 12.639433 6.988188 8.073213 46 H 4.904732 7.434140 10.098603 3.923704 6.121028 47 H 6.774716 10.869645 14.500007 8.468423 9.801464 48 H 7.116443 9.900630 12.364517 6.202357 8.288906 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050137 2.253778 0.000000 9 N 7.614844 10.960574 13.052113 0.000000 10 C 3.212864 2.969906 4.411972 10.374912 0.000000 11 C 2.488273 4.469069 5.834430 10.046925 1.555572 12 C 3.591298 2.427730 3.601601 10.460332 1.547726 13 C 4.647682 3.294079 4.151072 11.797864 1.531821 14 C 2.992469 5.403115 6.896010 10.062950 2.546799 15 C 1.296329 4.946010 6.476561 8.869402 2.534453 16 C 5.514754 4.082666 4.243389 12.911660 2.561610 17 C 5.450050 3.619078 4.525502 12.160049 2.551310 18 C 1.380651 6.098829 7.853434 6.862630 4.405062 19 C 6.840148 4.972804 4.702732 14.201484 3.854650 20 C 6.787310 4.587938 4.959964 13.510329 3.842446 21 C 6.101782 2.198885 1.322839 12.518654 3.526183 22 C 2.315789 6.493412 7.948671 7.761835 4.760170 23 C 7.360926 5.157995 5.022168 14.445916 4.320777 24 C 2.460618 6.875467 8.792199 5.387745 5.526985 25 C 6.532704 1.321998 1.355525 12.113133 4.072703 26 C 3.739846 8.073380 9.902933 4.831536 6.815470 27 C 2.842022 6.699668 8.797342 4.832311 5.589237 28 C 4.878045 8.965929 10.884142 3.509088 7.921392 29 C 4.226320 7.747108 9.885364 3.508827 6.890288 30 C 5.071021 8.819078 10.875207 2.595990 7.952591 31 C 6.474973 9.978683 12.060570 1.158044 9.282775 32 H 3.328705 4.933725 5.913556 10.941294 2.140817 33 H 3.035351 2.721087 4.204859 9.489676 2.159668 34 H 3.997067 3.302525 3.914460 11.067850 2.200608 35 H 2.751843 5.337170 7.093665 9.272191 2.809911 36 H 4.032469 5.492054 6.787179 11.025303 2.769112 37 H 3.215198 6.409158 7.848760 10.085263 3.494348 38 H 3.798354 2.055040 4.152641 9.742025 1.936748 39 H 5.212527 3.576120 4.907184 11.446005 2.725015 40 H 7.583194 5.776630 5.184813 15.052146 4.715175 41 H 7.523310 5.202401 5.604469 13.909106 4.717944 42 H 6.401401 3.226317 2.155155 13.074469 3.916603 43 H 3.358684 7.324006 8.676290 7.724993 5.770633 44 H 7.265855 2.101910 2.150981 12.362290 4.910846 45 H 4.092494 8.464240 10.135893 5.635981 7.100343 46 H 2.469685 5.934530 8.094115 5.651556 4.806128 47 H 5.842813 9.922804 11.778870 3.488854 8.902471 48 H 4.861609 7.895660 10.096814 3.487798 7.224800 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059924 0.000000 15 C 1.507533 2.889383 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840992 4.494029 17 C 3.548539 3.660879 1.395489 3.583326 4.888725 18 C 3.670966 4.424877 5.880402 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854396 5.829367 20 C 4.723049 4.816335 2.436794 4.643035 6.144897 21 C 4.797910 2.527950 3.431166 6.002971 5.393877 22 C 3.914111 4.506004 6.162179 4.777049 2.434731 23 C 5.056834 5.074226 2.788956 5.162059 6.512682 24 C 4.940031 5.572428 7.019642 5.312295 3.585314 25 C 5.598239 3.473839 4.010424 6.515943 6.180153 26 C 6.159283 6.717836 8.317074 6.569290 4.720266 27 C 5.225165 5.824420 7.024728 5.364558 4.127695 28 C 7.354384 7.857370 9.422419 7.643504 5.971433 29 C 6.588543 7.106121 8.298954 6.631585 5.513341 30 C 7.537472 8.025571 9.413561 7.669330 6.301404 31 C 8.921389 9.363532 10.722141 8.981331 7.721544 32 H 1.095004 2.806621 2.643405 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189653 2.642377 34 H 2.721650 1.089879 2.897607 4.203669 3.033280 35 H 2.160537 4.172175 3.510139 1.090486 2.737815 36 H 2.170088 4.239848 2.691133 1.092347 3.443567 37 H 2.162247 4.697345 4.010191 1.092017 2.722438 38 H 3.227511 2.449937 2.685975 3.766269 3.750234 39 H 3.735010 3.917202 2.133553 3.577360 4.908383 40 H 5.159447 5.044433 3.426071 5.646111 6.479832 41 H 5.604019 5.735707 3.423558 5.339409 6.999068 42 H 4.941999 2.860828 3.752120 6.229917 5.528642 43 H 4.948876 5.363719 7.158857 5.825772 3.494297 44 H 6.457714 4.456933 4.797650 7.243120 7.037773 45 H 6.334185 6.887972 8.583609 6.863403 4.839168 46 H 4.580769 5.215361 6.173538 4.622907 3.727898 47 H 8.291590 8.765411 10.410249 8.612302 6.866439 48 H 7.060277 7.543262 8.550227 6.972168 6.151169 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767525 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106927 2.428071 0.000000 21 C 3.402086 4.185363 6.869797 4.129206 4.805150 22 C 6.652093 7.247077 1.368373 8.007702 8.521405 23 C 2.362383 2.386055 8.617111 1.386681 1.385389 24 C 7.910838 7.745808 1.475049 9.258107 9.116974 25 C 4.534253 4.153593 7.384453 5.130810 4.785963 26 C 9.125745 9.106609 2.508056 10.487234 10.473685 27 C 8.099213 7.516212 2.484381 9.395364 8.888543 28 C 10.321724 10.101006 3.778913 11.674626 11.479447 29 C 9.422699 8.687742 3.763801 10.700497 10.047374 30 C 10.454064 9.913447 4.266665 11.770854 11.286154 31 C 11.808062 11.139153 5.704595 13.109402 12.500489 32 H 2.765944 3.846528 4.315013 3.985862 4.811420 33 H 4.123114 4.471006 3.659642 5.449165 5.722610 34 H 2.942028 4.210153 4.680626 4.229899 5.209967 35 H 4.551625 3.774527 4.071402 5.567813 4.933617 36 H 3.381425 2.958694 5.335340 4.156498 3.803205 37 H 4.574515 4.589592 4.290082 5.532192 5.540503 38 H 3.962721 2.851588 4.917866 5.012657 4.165622 39 H 3.355049 1.083638 6.547198 3.873173 2.148359 40 H 2.153591 3.872204 8.656406 1.082680 3.413386 41 H 3.839208 2.167391 8.869645 3.400548 1.083203 42 H 3.335487 4.693731 7.094886 3.997509 5.204974 43 H 7.567635 8.282153 2.213684 8.914732 9.544903 44 H 5.408504 4.672899 8.125100 5.877471 5.188535 45 H 9.249182 9.498269 2.735443 10.614028 10.840227 46 H 7.330524 6.551115 2.673396 8.581749 7.912447 47 H 11.257753 11.134415 4.655195 12.619596 12.511545 48 H 9.761890 8.771626 4.633867 10.984003 10.096341 21 22 23 24 25 21 C 0.000000 22 C 6.837629 0.000000 23 C 4.756585 8.826065 0.000000 24 C 7.934315 2.536682 9.768364 0.000000 25 C 2.091511 7.702227 5.217840 8.162777 0.000000 26 C 9.018116 3.022589 11.072156 1.401365 9.328165 27 C 8.100033 3.766763 9.714112 1.400857 7.980403 28 C 10.094404 4.404389 12.174929 2.421961 10.202282 29 C 9.280803 4.948095 10.948944 2.422024 8.981791 30 C 10.212181 5.203039 12.118499 2.791755 10.044076 31 C 11.474508 6.616791 13.395525 4.229701 11.163006 32 H 4.769773 4.230504 4.838551 5.697218 5.924848 33 H 3.245748 3.817181 6.102058 4.692264 3.888669 34 H 2.642763 4.444629 5.188133 5.971788 4.134687 35 H 6.321316 4.869948 5.694315 4.863358 6.510839 36 H 5.984568 5.798472 4.302643 6.375293 6.461714 37 H 6.875160 4.677864 5.930701 5.330843 7.535785 38 H 3.770886 5.622239 5.057096 5.622966 3.251046 39 H 4.680594 7.217167 3.372270 7.354250 4.238192 40 H 4.581334 8.524375 2.163054 9.986765 5.829434 41 H 5.641954 9.388802 2.141532 9.781219 5.300235 42 H 1.081185 6.861762 4.882251 8.273495 3.152428 43 H 7.557379 1.079922 9.796670 2.941693 8.488258 44 H 3.135850 8.551605 5.751299 8.774865 1.080504 45 H 9.162707 2.726965 11.317242 2.161992 9.694668 46 H 7.454702 4.031075 8.803294 2.146683 7.218710 47 H 10.968846 5.068205 13.169578 3.406310 11.139034 48 H 9.609991 5.890345 11.100716 3.406705 9.085974 26 27 28 29 30 26 C 0.000000 27 C 2.416562 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790962 1.386786 2.428602 0.000000 30 C 2.407466 2.407690 1.400225 1.399182 0.000000 31 C 3.721617 3.722291 2.455586 2.455195 1.437946 32 H 6.805535 6.152489 8.075698 7.531506 8.391743 33 H 5.792439 4.971334 6.891839 6.215625 7.072691 34 H 7.002641 6.439375 8.235002 7.760633 8.567894 35 H 6.183763 4.662273 7.124179 5.845623 6.978153 36 H 7.651066 6.349274 8.708687 7.584802 8.678710 37 H 6.461529 5.534576 7.555138 6.775318 7.690722 38 H 6.961859 5.267056 7.824612 6.356977 7.560507 39 H 8.745048 6.945537 9.631515 8.025137 9.310916 40 H 11.157678 10.230735 12.393437 11.562703 12.577942 41 H 11.162471 9.422382 12.094534 10.502175 11.793666 42 H 9.287538 8.600575 10.443449 9.836041 10.691539 43 H 2.916122 4.304254 4.246805 5.302433 5.276927 44 H 9.946963 8.448502 10.720262 9.340933 10.442124 45 H 1.084505 3.404044 2.133953 3.875342 3.386136 46 H 3.394477 1.083542 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398309 3.329251 0.000000 34 H 9.946580 2.562210 1.782545 0.000000 35 H 8.226736 3.061651 4.269411 4.699612 0.000000 36 H 9.963271 2.502439 4.747913 4.521916 1.777485 37 H 9.003322 2.488116 4.909122 4.831506 1.774753 38 H 8.740967 4.038715 2.567894 3.507067 3.450583 39 H 10.467905 4.300911 4.513770 4.670739 3.444604 40 H 13.942983 4.520698 6.127514 4.696282 6.453967 41 H 12.943884 5.785608 6.577215 6.217403 5.484807 42 H 12.000566 4.678437 3.636498 2.534681 6.707160 43 H 6.618998 5.166600 4.632095 5.206471 5.932545 44 H 11.472940 6.864988 4.778286 5.186482 7.124800 45 H 4.587356 6.825859 5.996955 7.006670 6.639223 46 H 4.600729 5.592503 4.467771 5.939510 3.821828 47 H 2.674337 8.951090 7.786547 9.075077 8.138922 48 H 2.673181 8.067916 6.701290 8.300527 6.073984 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963689 4.801171 0.000000 39 H 3.095296 4.632526 2.390029 0.000000 40 H 4.975799 6.201097 5.988406 4.955787 0.000000 41 H 4.460388 6.230067 4.724910 2.501820 4.297650 42 H 6.205300 6.991505 4.582173 5.346281 4.212409 43 H 6.842733 5.655005 6.600565 8.272126 9.365265 44 H 7.148477 8.296886 3.768104 4.599081 6.604745 45 H 7.950855 6.661294 7.481948 9.248868 11.196655 46 H 5.533117 4.945177 4.345782 5.923642 9.468747 47 H 9.688997 8.460693 8.858877 10.691123 13.301289 48 H 7.840245 7.199010 6.449478 8.003757 11.902761 41 42 43 44 45 41 H 0.000000 42 H 6.127933 0.000000 43 H 10.431176 7.512993 0.000000 44 H 5.503100 4.168857 9.340946 0.000000 45 H 11.600627 9.310374 2.267083 10.392770 0.000000 46 H 8.400498 8.022577 4.774052 7.655201 4.295394 47 H 13.147670 11.271106 4.702790 11.667508 2.461273 48 H 10.446561 10.255730 6.322310 9.330617 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484615 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731200265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000949 -0.000003244 -0.000001830 2 9 0.000000513 -0.000002422 -0.000000122 3 9 -0.000000206 0.000001262 0.000000608 4 8 -0.000000342 0.000001356 0.000000757 5 7 0.000000457 -0.000001207 0.000003387 6 7 -0.000000101 -0.000000289 -0.000001744 7 7 -0.000000857 -0.000000019 0.000003794 8 7 -0.000000393 -0.000001573 0.000005029 9 7 -0.000000361 0.000002740 -0.000001139 10 6 -0.000000093 0.000000068 0.000000130 11 6 0.000000301 -0.000000689 -0.000001569 12 6 0.000000146 -0.000001492 0.000001543 13 6 0.000000115 0.000000343 0.000000630 14 6 -0.000000048 0.000001187 -0.000002654 15 6 0.000000237 -0.000000969 -0.000001825 16 6 0.000000130 -0.000000856 -0.000000022 17 6 -0.000000511 0.000001922 0.000000560 18 6 0.000000576 -0.000001304 -0.000001543 19 6 0.000000134 -0.000000621 0.000000264 20 6 -0.000000393 0.000002301 0.000000752 21 6 0.000000053 -0.000001772 0.000003866 22 6 0.000000473 -0.000002569 -0.000001915 23 6 -0.000000370 0.000000978 0.000000592 24 6 0.000000175 -0.000000256 -0.000001559 25 6 0.000000117 0.000000722 0.000005430 26 6 0.000000311 -0.000001205 -0.000001885 27 6 -0.000000149 0.000001362 -0.000001012 28 6 0.000000404 -0.000000246 -0.000002128 29 6 -0.000000281 0.000002196 -0.000001000 30 6 -0.000000139 0.000001219 -0.000001203 31 6 -0.000000683 0.000002048 -0.000001036 32 1 0.000000412 -0.000001399 -0.000002005 33 1 0.000000161 -0.000001414 0.000001547 34 1 0.000000496 -0.000002569 0.000001077 35 1 -0.000000262 0.000001988 -0.000002429 36 1 -0.000000147 0.000001481 -0.000002696 37 1 0.000000121 0.000000658 -0.000004012 38 1 -0.000000431 0.000001525 0.000001864 39 1 -0.000000673 0.000002880 0.000000762 40 1 0.000000308 -0.000001593 0.000000019 41 1 -0.000000762 0.000003465 0.000000982 42 1 0.000000523 -0.000003183 0.000003446 43 1 0.000000870 -0.000003719 -0.000002048 44 1 -0.000000614 0.000001018 0.000006200 45 1 0.000000615 -0.000002416 -0.000002464 46 1 -0.000000415 0.000001962 -0.000000751 47 1 0.000000285 -0.000001009 -0.000002201 48 1 -0.000000651 0.000003355 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000074 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= 4.14D-11 DEPred=-4.52D-11 R=-9.15D-01 Trust test=-9.15D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-9.10721722D-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: 0.48842 0.51158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 -0.00000 1.89556 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0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 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=-3.539815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757809 -1.550714 2.613043 2 9 0 -3.555456 -0.924293 1.740451 3 9 0 -6.938804 -0.986700 -1.491130 4 8 0 -0.783506 0.306812 -1.221873 5 7 0 -2.203779 2.004646 0.784487 6 7 0 1.569204 -1.036962 0.238663 7 7 0 -1.994665 2.742602 -0.325306 8 7 0 -3.829714 3.466296 0.764822 9 7 0 8.696817 0.780414 -1.731140 10 6 0 -1.506664 -0.179501 -0.116719 11 6 0 -0.867568 -1.537874 0.290939 12 6 0 -1.387734 0.834055 1.046903 13 6 0 -2.976278 -0.397513 -0.489790 14 6 0 -0.783454 -2.491129 -0.903819 15 6 0 0.498718 -1.349550 0.899585 16 6 0 -3.934628 -0.764333 0.453197 17 6 0 -3.420332 -0.237584 -1.803042 18 6 0 2.669095 -0.932666 1.066647 19 6 0 -5.270064 -0.968425 0.152991 20 6 0 -4.752104 -0.433359 -2.158059 21 6 0 -3.306598 2.438582 1.412940 22 6 0 2.416187 -1.173747 2.389660 23 6 0 -5.651868 -0.795510 -1.168829 24 6 0 3.973881 -0.574165 0.479467 25 6 0 -2.993490 3.608024 -0.292577 26 6 0 5.158056 -0.666346 1.223144 27 6 0 4.034259 -0.132046 -0.848420 28 6 0 6.375309 -0.316811 0.660595 29 6 0 5.247069 0.218498 -1.422343 30 6 0 6.420956 0.127790 -0.666386 31 6 0 7.681616 0.489278 -1.256091 32 1 0 -1.519500 -1.969450 1.057595 33 1 0 -0.343401 1.144263 1.131732 34 1 0 -1.718781 0.407348 1.993563 35 1 0 -0.125089 -2.073238 -1.666107 36 1 0 -1.773498 -2.650967 -1.336818 37 1 0 -0.383537 -3.455386 -0.583231 38 1 0 -1.026490 1.241692 -1.341723 39 1 0 -2.695116 0.039268 -2.559142 40 1 0 -5.980299 -1.248893 0.920519 41 1 0 -5.093709 -0.310222 -3.178584 42 1 0 -3.674653 1.985522 2.323012 43 1 0 3.095477 -1.143405 3.228633 44 1 0 -3.115050 4.364808 -1.054149 45 1 0 5.135322 -1.024867 2.246422 46 1 0 3.117398 -0.064906 -1.421938 47 1 0 7.289516 -0.391342 1.238471 48 1 0 5.290739 0.562823 -2.449489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531295 4.239657 6.295503 0.000000 5 N 4.975460 3.364459 6.045415 2.987523 0.000000 6 N 2.561247 5.341367 8.682217 3.078009 4.876956 7 N 5.885793 4.488824 6.301694 2.864230 1.349055 8 N 7.044975 4.506034 5.880896 4.817539 2.186429 9 N 9.345262 12.848197 15.736992 9.505797 11.253893 10 C 3.802587 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114853 6.351336 2.387160 3.818179 12 C 3.569772 2.876077 6.369548 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953251 4.138978 6.363691 2.815960 5.007963 15 C 1.744572 4.162239 7.820736 2.981312 4.308987 16 C 5.225160 1.351436 3.585376 3.725961 3.282200 17 C 6.219564 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260921 9.942679 4.323666 5.696694 19 C 6.536526 2.337062 2.342682 4.862683 4.317412 20 C 7.373672 4.107476 2.352155 4.144160 4.593082 21 C 5.820149 3.387938 5.775733 4.225243 1.341441 22 C 1.715290 6.012007 10.129727 5.047105 5.832911 23 C 7.480431 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642225 11.096852 5.128685 6.701253 25 C 7.009097 4.999091 6.173615 4.079904 2.086751 26 C 4.698521 8.732665 12.401771 6.498254 7.843674 27 C 4.972874 8.058144 11.025045 4.852105 6.793007 28 C 6.073786 10.007759 13.503491 7.428407 8.888490 29 C 6.290302 9.423040 12.245518 6.034552 7.973428 30 C 6.755979 10.316421 13.431510 7.228062 8.945036 31 C 8.189680 11.715342 14.696612 8.467157 10.206925 32 H 2.789426 2.388256 6.068826 3.304396 4.041815 33 H 3.266473 3.868690 7.410786 2.536627 2.078904 34 H 3.217338 2.282698 6.429237 3.350206 2.061176 35 H 4.400417 4.969118 6.902020 2.509082 5.191868 36 H 4.818659 3.953020 5.428994 3.121178 5.134180 37 H 3.891865 4.676216 7.063300 3.836922 5.915731 38 H 5.159596 4.537285 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494680 2.348216 3.909473 40 H 6.953980 2.580216 2.608357 5.832385 4.986595 41 H 8.325985 5.190396 2.590270 4.773604 5.423674 42 H 5.677658 2.969951 5.834078 4.872680 2.128591 43 H 2.451437 6.818916 11.089973 6.079198 6.630700 44 H 7.964968 5.998194 6.591713 4.683114 3.127517 45 H 4.424200 8.706075 12.639433 6.988202 8.073264 46 H 4.904728 7.434127 10.098598 3.923679 6.120970 47 H 6.774717 10.869657 14.500009 8.468436 9.801505 48 H 7.116440 9.900620 12.364513 6.202341 8.288863 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960581 13.052117 0.000000 10 C 3.212865 2.969905 4.411974 10.374913 0.000000 11 C 2.488273 4.469069 5.834431 10.046926 1.555573 12 C 3.591300 2.427730 3.601601 10.460333 1.547726 13 C 4.647681 3.294077 4.151075 11.797864 1.531821 14 C 2.992468 5.403115 6.896012 10.062952 2.546799 15 C 1.296329 4.946011 6.476563 8.869401 2.534452 16 C 5.514755 4.082661 4.243388 12.911661 2.561610 17 C 5.450048 3.619080 4.525510 12.160048 2.551310 18 C 1.380651 6.098835 7.853438 6.862629 4.405063 19 C 6.840148 4.972800 4.702733 14.201485 3.854650 20 C 6.787308 4.587938 4.959974 13.510329 3.842446 21 C 6.101785 2.198885 1.322839 12.518655 3.526185 22 C 2.315789 6.493415 7.948671 7.761833 4.760170 23 C 7.360924 5.157994 5.022175 14.445916 4.320777 24 C 2.460618 6.875474 8.792204 5.387744 5.526986 25 C 6.532709 1.321998 1.355526 12.113138 4.072704 26 C 3.739842 8.073415 9.902969 4.831536 6.815478 27 C 2.842027 6.699639 8.797311 4.832310 5.589228 28 C 4.878042 8.965962 10.884175 3.509087 7.921400 29 C 4.226324 7.747083 9.885336 3.508827 6.890280 30 C 5.071021 8.819084 10.875210 2.595990 7.952592 31 C 6.474973 9.978689 12.060573 1.158044 9.282775 32 H 3.328705 4.933724 5.913556 10.941294 2.140817 33 H 3.035354 2.721088 4.204859 9.489677 2.159667 34 H 3.997068 3.302526 3.914461 11.067849 2.200608 35 H 2.751844 5.337169 7.093666 9.272194 2.809910 36 H 4.032469 5.492054 6.787181 11.025305 2.769113 37 H 3.215195 6.409158 7.848762 10.085262 3.494348 38 H 3.798356 2.055041 4.152644 9.742029 1.936747 39 H 5.212524 3.576125 4.907195 11.446005 2.725015 40 H 7.583194 5.776625 5.184811 15.052147 4.715175 41 H 7.523306 5.202404 5.604482 13.909105 4.717944 42 H 6.401403 3.226317 2.155155 13.074468 3.916605 43 H 3.358684 7.324007 8.676288 7.724987 5.770632 44 H 7.265859 2.101910 2.150981 12.362297 4.910847 45 H 4.092486 8.464296 10.135953 5.635981 7.100356 46 H 2.469695 5.934466 8.094051 5.651556 4.806109 47 H 5.842809 9.922853 11.778922 3.488853 8.902483 48 H 4.861615 7.895613 10.096762 3.487799 7.224787 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507533 2.889383 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548537 3.660881 1.395490 3.583321 4.888723 18 C 3.670965 4.424879 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854395 5.829367 20 C 4.723046 4.816337 2.436794 4.643029 6.144895 21 C 4.797912 2.527950 3.431170 6.002973 5.393878 22 C 3.914111 4.506005 6.162179 4.777050 2.434731 23 C 5.056832 5.074228 2.788956 5.162054 6.512681 24 C 4.940031 5.572431 7.019642 5.312295 3.585314 25 C 5.598241 3.473840 4.010426 6.515945 6.180154 26 C 6.159278 6.717859 8.317079 6.569273 4.720263 27 C 5.225170 5.824398 7.024722 5.364578 4.127698 28 C 7.354380 7.857389 9.422424 7.643490 5.971431 29 C 6.588547 7.106102 8.298949 6.631602 5.513343 30 C 7.537472 8.025572 9.413561 7.669331 6.301404 31 C 8.921389 9.363533 10.722141 8.981332 7.721544 32 H 1.095004 2.806621 2.643405 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189653 2.642378 34 H 2.721651 1.089879 2.897610 4.203669 3.033280 35 H 2.160537 4.172176 3.510136 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722437 38 H 3.227511 2.449938 2.685974 3.766269 3.750235 39 H 3.735006 3.917205 2.133553 3.577353 4.908380 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604015 5.735710 3.423558 5.339401 6.999065 42 H 4.942000 2.860827 3.752125 6.229918 5.528642 43 H 4.948876 5.363718 7.158857 5.825773 3.494297 44 H 6.457715 4.456933 4.797651 7.243121 7.037775 45 H 6.334175 6.888011 8.583617 6.863371 4.839161 46 H 4.580779 5.215316 6.173525 4.622949 3.727904 47 H 8.291584 8.765441 10.410257 8.612280 6.866436 48 H 7.060285 7.543230 8.550218 6.972198 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767524 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402087 4.185372 6.869800 4.129210 4.805160 22 C 6.652095 7.247075 1.368373 8.007703 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745806 1.475049 9.258108 9.116973 25 C 4.534251 4.153601 7.384458 5.130810 4.785971 26 C 9.125751 9.106611 2.508055 10.487239 10.473685 27 C 8.099208 7.516206 2.484381 9.395360 8.888539 28 C 10.321730 10.101008 3.778912 11.674630 11.479448 29 C 9.422695 8.687737 3.763801 10.700493 10.047370 30 C 10.454065 9.913446 4.266664 11.770855 11.286153 31 C 11.808062 11.139152 5.704594 13.109402 12.500488 32 H 2.765944 3.846526 4.315013 3.985862 4.811417 33 H 4.123113 4.471007 3.659646 5.449165 5.722611 34 H 2.942030 4.210157 4.680628 4.229902 5.209971 35 H 4.551623 3.774520 4.071403 5.567809 4.933608 36 H 3.381424 2.958689 5.335339 4.156496 3.803198 37 H 4.574516 4.589587 4.290079 5.532192 5.540497 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335491 4.693741 7.094887 3.997516 5.204986 43 H 7.567636 8.282151 2.213683 8.914734 9.544901 44 H 5.408501 4.672906 8.125105 5.877470 5.188541 45 H 9.249191 9.498272 2.735442 10.614033 10.840227 46 H 7.330512 6.551104 2.673395 8.581741 7.912439 47 H 11.257762 11.134419 4.655195 12.619602 12.511547 48 H 9.761882 8.771619 4.633866 10.983997 10.096336 21 22 23 24 25 21 C 0.000000 22 C 6.837630 0.000000 23 C 4.756593 8.826065 0.000000 24 C 7.934318 2.536681 9.768363 0.000000 25 C 2.091511 7.702229 5.217845 8.162782 0.000000 26 C 9.018147 3.022592 11.072157 1.401365 9.328202 27 C 8.100004 3.766758 9.714108 1.400856 7.980372 28 C 10.094432 4.404391 12.174930 2.421961 10.202316 29 C 9.280777 4.948091 10.948940 2.422024 8.981763 30 C 10.212182 5.203036 12.118498 2.791754 10.044080 31 C 11.474509 6.616789 13.395524 4.229700 11.163010 32 H 4.769774 4.230505 4.838550 5.697218 5.924848 33 H 3.245748 3.817182 6.102059 4.692267 3.888668 34 H 2.642763 4.444628 5.188137 5.971789 4.134688 35 H 6.321317 4.869950 5.694309 4.863359 6.510840 36 H 5.984570 5.798472 4.302638 6.375293 6.461717 37 H 6.875161 4.677863 5.930698 5.330840 7.535787 38 H 3.770889 5.622241 5.057094 5.622969 3.251049 39 H 4.680604 7.217165 3.372270 7.354249 4.238203 40 H 4.581335 8.524377 2.163054 9.986766 5.829432 41 H 5.641966 9.388799 2.141532 9.781216 5.300246 42 H 1.081185 6.861761 4.882261 8.273496 3.152428 43 H 7.557377 1.079922 9.796670 2.941691 8.488257 44 H 3.135850 8.551607 5.751302 8.774872 1.080504 45 H 9.162761 2.726972 11.317244 2.161991 9.694729 46 H 7.454644 4.031068 8.803287 2.146684 7.218644 47 H 10.968890 5.068208 13.169581 3.406310 11.139086 48 H 9.609945 5.890339 11.100712 3.406705 9.085921 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152494 8.075694 7.531511 8.391743 33 H 5.792469 4.971305 6.891863 6.215601 7.072692 34 H 7.002661 6.439355 8.235018 7.760615 8.567894 35 H 6.183748 4.662297 7.124167 5.845644 6.978156 36 H 7.651050 6.349294 8.708674 7.584820 8.678712 37 H 6.461500 5.534603 7.555114 6.775341 7.690720 38 H 6.961879 5.267038 7.824631 6.356962 7.560510 39 H 8.745050 6.945531 9.631517 8.025132 9.310914 40 H 11.157683 10.230732 12.393442 11.562700 12.577943 41 H 11.162469 9.422378 12.094532 10.502172 11.793663 42 H 9.287565 8.600547 10.443473 9.836015 10.691538 43 H 2.916128 4.304245 4.246808 5.302424 5.276923 44 H 9.947002 8.448469 10.720299 9.340904 10.442130 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398309 3.329252 0.000000 34 H 9.946579 2.562210 1.782545 0.000000 35 H 8.226739 3.061651 4.269412 4.699612 0.000000 36 H 9.963274 2.502437 4.747914 4.521916 1.777485 37 H 9.003321 2.488116 4.909122 4.831507 1.774753 38 H 8.740971 4.038715 2.567894 3.507068 3.450581 39 H 10.467904 4.300908 4.513771 4.670743 3.444595 40 H 13.942983 4.520699 6.127514 4.696285 6.453965 41 H 12.943883 5.785604 6.577216 6.217407 5.484797 42 H 12.000565 4.678437 3.636497 2.534680 6.707161 43 H 6.618993 5.166601 4.632095 5.206469 5.932547 44 H 11.472946 6.864988 4.778286 5.186482 7.124801 45 H 4.587357 6.825848 5.997005 7.006705 6.639193 46 H 4.600729 5.592513 4.467712 5.939470 3.821876 47 H 2.674337 8.951084 7.786585 9.075103 8.138902 48 H 2.673181 8.067924 6.701250 8.300498 6.074018 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095290 4.632519 2.390031 0.000000 40 H 4.975797 6.201098 5.988403 4.955787 0.000000 41 H 4.460380 6.230059 4.724909 2.501819 4.297649 42 H 6.205303 6.991507 4.582176 5.346291 4.212414 43 H 6.842734 5.655006 6.600565 8.272123 9.365267 44 H 7.148479 8.296888 3.768107 4.599091 6.604741 45 H 7.950824 6.661243 7.481978 9.248870 11.196662 46 H 5.533157 4.945233 4.345738 5.923631 9.468739 47 H 9.688975 8.460656 8.858903 10.691126 13.301296 48 H 7.840276 7.199050 6.449449 8.003750 11.902755 41 42 43 44 45 41 H 0.000000 42 H 6.127946 0.000000 43 H 10.431174 7.512989 0.000000 44 H 5.503110 4.168857 9.340946 0.000000 45 H 11.600624 9.310423 2.267103 10.392834 0.000000 46 H 8.400492 8.022523 4.774040 7.655131 4.295394 47 H 13.147670 11.271146 4.702798 11.667565 2.461274 48 H 10.446557 10.255686 6.322299 9.330560 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730059806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2264 2115. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000863 -0.000003139 -0.000002136 2 9 0.000000511 -0.000002418 -0.000000173 3 9 -0.000000301 0.000001276 0.000000603 4 8 -0.000000305 0.000001380 0.000000695 5 7 0.000000043 -0.000001376 0.000003440 6 7 -0.000000325 -0.000000268 -0.000001676 7 7 -0.000000093 0.000000325 0.000003705 8 7 0.000000191 -0.000001497 0.000005253 9 7 -0.000000591 0.000002707 -0.000001045 10 6 -0.000000057 -0.000000025 0.000000245 11 6 0.000000342 -0.000000467 -0.000001458 12 6 0.000000262 -0.000001564 0.000001422 13 6 -0.000000070 0.000000388 0.000000432 14 6 -0.000000031 0.000001084 -0.000002718 15 6 0.000000367 -0.000001055 -0.000001686 16 6 0.000000133 -0.000000859 0.000000128 17 6 -0.000000416 0.000001924 0.000000654 18 6 0.000000404 -0.000001166 -0.000001581 19 6 0.000000146 -0.000000607 0.000000227 20 6 -0.000000520 0.000002265 0.000000733 21 6 -0.000000132 -0.000001662 0.000003751 22 6 0.000000563 -0.000002790 -0.000001667 23 6 -0.000000233 0.000000967 0.000000577 24 6 0.000000278 -0.000000270 -0.000001602 25 6 -0.000000715 0.000000272 0.000005438 26 6 0.000000529 -0.000001129 -0.000001874 27 6 -0.000000199 0.000001367 -0.000001217 28 6 0.000000158 -0.000000337 -0.000001848 29 6 -0.000000339 0.000002109 -0.000000968 30 6 -0.000000315 0.000001228 -0.000001253 31 6 -0.000000126 0.000002171 -0.000001285 32 1 0.000000414 -0.000001422 -0.000001962 33 1 0.000000195 -0.000001397 0.000001579 34 1 0.000000454 -0.000002550 0.000001017 35 1 -0.000000275 0.000001982 -0.000002401 36 1 -0.000000134 0.000001474 -0.000002704 37 1 0.000000108 0.000000670 -0.000004034 38 1 -0.000000437 0.000001577 0.000001871 39 1 -0.000000640 0.000002912 0.000000800 40 1 0.000000318 -0.000001600 0.000000044 41 1 -0.000000763 0.000003486 0.000000973 42 1 0.000000491 -0.000003156 0.000003390 43 1 0.000000907 -0.000003729 -0.000002058 44 1 -0.000000540 0.000000984 0.000006217 45 1 0.000000601 -0.000002352 -0.000002419 46 1 -0.000000393 0.000001913 -0.000000754 47 1 0.000000320 -0.000000951 -0.000002167 48 1 -0.000000647 0.000003330 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000063 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= -3.00D-11 DEPred=-3.54D-11 R= 8.48D-01 Trust test= 8.48D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.82061123D-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: 0.51956 0.48044 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 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.943268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550706 2.613044 2 9 0 -3.555460 -0.924299 1.740446 3 9 0 -6.938796 -0.986699 -1.491147 4 8 0 -0.783503 0.306824 -1.221863 5 7 0 -2.203788 2.004645 0.784502 6 7 0 1.569206 -1.036960 0.238663 7 7 0 -1.994672 2.742608 -0.325286 8 7 0 -3.829734 3.466282 0.764832 9 7 0 8.696822 0.780392 -1.731152 10 6 0 -1.506664 -0.179495 -0.116713 11 6 0 -0.867566 -1.537869 0.290941 12 6 0 -1.387739 0.834056 1.046914 13 6 0 -2.976275 -0.397508 -0.489790 14 6 0 -0.783453 -2.491121 -0.903821 15 6 0 0.498720 -1.349546 0.899586 16 6 0 -3.934629 -0.764335 0.453192 17 6 0 -3.420325 -0.237574 -1.803043 18 6 0 2.669098 -0.932663 1.066647 19 6 0 -5.270063 -0.968428 0.152980 20 6 0 -4.752096 -0.433350 -2.158065 21 6 0 -3.306616 2.438569 1.412948 22 6 0 2.416189 -1.173741 2.389660 23 6 0 -5.651862 -0.795507 -1.168841 24 6 0 3.973884 -0.574166 0.479464 25 6 0 -2.993503 3.608023 -0.292560 26 6 0 5.158056 -0.666319 1.223150 27 6 0 4.034266 -0.132080 -0.848434 28 6 0 6.375309 -0.316788 0.660598 29 6 0 5.247076 0.218458 -1.422359 30 6 0 6.420960 0.127778 -0.666393 31 6 0 7.681620 0.489261 -1.256101 32 1 0 -1.519497 -1.969448 1.057595 33 1 0 -0.343408 1.144267 1.131746 34 1 0 -1.718787 0.407344 1.993572 35 1 0 -0.125090 -2.073226 -1.666109 36 1 0 -1.773497 -2.650959 -1.336818 37 1 0 -0.383533 -3.455377 -0.583236 38 1 0 -1.026489 1.241704 -1.341709 39 1 0 -2.695108 0.039283 -2.559140 40 1 0 -5.980300 -1.248901 0.920504 41 1 0 -5.093697 -0.310209 -3.178591 42 1 0 -3.674674 1.985501 2.323016 43 1 0 3.095480 -1.143400 3.228633 44 1 0 -3.115064 4.364809 -1.054128 45 1 0 5.135320 -1.024811 2.246438 46 1 0 3.117407 -0.064962 -1.421959 47 1 0 7.289514 -0.391297 1.238482 48 1 0 5.290749 0.562756 -2.449514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531289 4.239656 6.295503 0.000000 5 N 4.975455 3.364456 6.045413 2.987524 0.000000 6 N 2.561246 5.341371 8.682216 3.078007 4.876964 7 N 5.885788 4.488822 6.301693 2.864232 1.349055 8 N 7.044973 4.506024 5.880880 4.817536 2.186429 9 N 9.345263 12.848205 15.736987 9.505798 11.253914 10 C 3.802584 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569767 2.876076 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953253 4.138973 6.363685 2.815963 5.007962 15 C 1.744572 4.162242 7.820737 2.981309 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260927 9.942679 4.323663 5.696701 19 C 6.536531 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593081 21 C 5.820148 3.387929 5.775722 4.225241 1.341441 22 C 1.715290 6.012013 10.129729 5.047099 5.832912 23 C 7.480434 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642232 11.096851 5.128683 6.701264 25 C 7.009093 4.999085 6.173606 4.079904 2.086752 26 C 4.698521 8.732670 12.401770 6.498247 7.843672 27 C 4.972875 8.058155 11.025042 4.852111 6.793039 28 C 6.073786 10.007764 13.503488 7.428401 8.888493 29 C 6.290303 9.423050 12.245514 6.034558 7.973460 30 C 6.755980 10.316429 13.431506 7.228062 8.945054 31 C 8.189681 11.715350 14.696608 8.467158 10.206945 32 H 2.789427 2.388256 6.068829 3.304396 4.041812 33 H 3.266467 3.868690 7.410785 2.536626 2.078904 34 H 3.217335 2.282699 6.429239 3.350206 2.061176 35 H 4.400419 4.969114 6.902011 2.509084 5.191869 36 H 4.818661 3.953012 5.428987 3.121184 5.134179 37 H 3.891869 4.676214 7.063296 3.836923 5.915731 38 H 5.159589 4.537284 6.320086 0.973348 2.547328 39 H 6.418894 4.489447 4.494679 2.348217 3.909473 40 H 6.953986 2.580217 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423674 42 H 5.677658 2.969939 5.834064 4.872677 2.128590 43 H 2.451436 6.818923 11.089976 6.079192 6.630701 44 H 7.964963 5.998188 6.591704 4.683114 3.127517 45 H 4.424200 8.706078 12.639433 6.988191 8.073249 46 H 4.904730 7.434140 10.098595 3.923693 6.121018 47 H 6.774716 10.869661 14.500006 8.468428 9.801500 48 H 7.116442 9.900633 12.364508 6.202352 8.288907 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050149 2.253778 0.000000 9 N 7.614844 10.960601 13.052147 0.000000 10 C 3.212866 2.969906 4.411969 10.374917 0.000000 11 C 2.488272 4.469070 5.834427 10.046925 1.555573 12 C 3.591308 2.427730 3.601601 10.460349 1.547726 13 C 4.647681 3.294076 4.151066 11.797865 1.531821 14 C 2.992466 5.403117 6.896005 10.062946 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534452 16 C 5.514757 4.082660 4.243376 12.911664 2.561610 17 C 5.450046 3.619080 4.525500 12.160044 2.551310 18 C 1.380652 6.098840 7.853447 6.862630 4.405064 19 C 6.840149 4.972798 4.702719 14.201486 3.854650 20 C 6.787305 4.587938 4.959961 13.510322 3.842446 21 C 6.101793 2.198885 1.322838 12.518683 3.526181 22 C 2.315789 6.493414 7.948676 7.761834 4.760169 23 C 7.360923 5.157993 5.022160 14.445912 4.320777 24 C 2.460619 6.875484 8.792219 5.387744 5.526988 25 C 6.532716 1.321998 1.355526 12.113164 4.072702 26 C 3.739844 8.073410 9.902970 4.831536 6.815476 27 C 2.842025 6.699672 8.797348 4.832310 5.589236 28 C 4.878044 8.965961 10.884181 3.509087 7.921399 29 C 4.226322 7.747117 9.885376 3.508827 6.890289 30 C 5.071021 8.819101 10.875235 2.595990 7.952595 31 C 6.474973 9.978708 12.060601 1.158044 9.282779 32 H 3.328704 4.933723 5.913549 10.941294 2.140817 33 H 3.035365 2.721086 4.204861 9.489696 2.159667 34 H 3.997076 3.302526 3.914461 11.067865 2.200609 35 H 2.751843 5.337172 7.093660 9.272189 2.809909 36 H 4.032468 5.492057 6.787171 11.025300 2.769114 37 H 3.215190 6.409160 7.848755 10.085251 3.494348 38 H 3.798358 2.055044 4.152643 9.742035 1.936747 39 H 5.212520 3.576127 4.907188 11.445998 2.725016 40 H 7.583196 5.776623 5.184797 15.052150 4.715175 41 H 7.523302 5.202404 5.604470 13.909094 4.717944 42 H 6.401411 3.226317 2.155155 13.074496 3.916600 43 H 3.358685 7.324005 8.676294 7.724990 5.770631 44 H 7.265866 2.101910 2.150981 12.362324 4.910846 45 H 4.092490 8.464277 10.135939 5.635980 7.100351 46 H 2.469691 5.934517 8.094104 5.651556 4.806123 47 H 5.842811 9.922844 11.778919 3.488853 8.902480 48 H 4.861612 7.895661 10.096817 3.487799 7.224799 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840987 4.494032 17 C 3.548537 3.660881 1.395490 3.583318 4.888722 18 C 3.670966 4.424885 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854389 5.829369 20 C 4.723046 4.816338 2.436794 4.643025 6.144894 21 C 4.797908 2.527950 3.431162 6.002967 5.393880 22 C 3.914111 4.506006 6.162179 4.777051 2.434731 23 C 5.056832 5.074228 2.788956 5.162049 6.512681 24 C 4.940031 5.572441 7.019643 5.312292 3.585315 25 C 5.598239 3.473840 4.010421 6.515943 6.180156 26 C 6.159280 6.717858 8.317077 6.569279 4.720265 27 C 5.225167 5.824423 7.024725 5.364564 4.127697 28 C 7.354382 7.857392 9.422423 7.643494 5.971432 29 C 6.588545 7.106127 8.298952 6.631589 5.513343 30 C 7.537471 8.025586 9.413562 7.669326 6.301404 31 C 8.921389 9.363548 10.722142 8.981327 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189656 2.642382 34 H 2.721650 1.089879 2.897611 4.203668 3.033283 35 H 2.160537 4.172177 3.510130 1.090486 2.737817 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766271 3.750233 39 H 3.735007 3.917206 2.133553 3.577352 4.908378 40 H 5.159448 5.044433 3.426071 5.646104 6.479836 41 H 5.604015 5.735710 3.423558 5.339397 6.999064 42 H 4.941995 2.860827 3.752115 6.229909 5.528644 43 H 4.948876 5.363719 7.158857 5.825774 3.494297 44 H 6.457714 4.456933 4.797646 7.243120 7.037776 45 H 6.334180 6.887999 8.583614 6.863385 4.839164 46 H 4.580774 5.215354 6.173532 4.622924 3.727901 47 H 8.291587 8.765438 10.410254 8.612288 6.866437 48 H 7.060281 7.543263 8.550224 6.972178 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767521 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402077 4.185364 6.869810 4.129198 4.805151 22 C 6.652098 7.247073 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745803 1.475050 9.258110 9.116969 25 C 4.534244 4.153595 7.384465 5.130802 4.785964 26 C 9.125752 9.106607 2.508056 10.487240 10.473681 27 C 8.099213 7.516204 2.484381 9.395363 8.888535 28 C 10.321731 10.101003 3.778912 11.674631 11.479443 29 C 9.422700 8.687734 3.763801 10.700496 10.047366 30 C 10.454068 9.913442 4.266665 11.770856 11.286147 31 C 11.808066 11.139148 5.704595 13.109404 12.500482 32 H 2.765947 3.846529 4.315013 3.985864 4.811420 33 H 4.123114 4.471006 3.659654 5.449165 5.722610 34 H 2.942033 4.210159 4.680635 4.229904 5.209973 35 H 4.551617 3.774512 4.071403 5.567801 4.933599 36 H 3.381416 2.958688 5.335339 4.156487 3.803195 37 H 4.574513 4.589585 4.290077 5.532188 5.540495 38 H 3.962718 2.851586 4.917867 5.012654 4.165620 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335478 4.693732 7.094898 3.997502 5.204975 43 H 7.567641 8.282149 2.213684 8.914739 9.544901 44 H 5.408495 4.672900 8.125111 5.877461 5.188534 45 H 9.249191 9.498268 2.735443 10.614035 10.840224 46 H 7.330520 6.551104 2.673396 8.581745 7.912436 47 H 11.257762 11.134413 4.655195 12.619602 12.511541 48 H 9.761889 8.771617 4.633867 10.984000 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756582 8.826066 0.000000 24 C 7.934333 2.536682 9.768362 0.000000 25 C 2.091511 7.702230 5.217836 8.162795 0.000000 26 C 9.018149 3.022591 11.072156 1.401365 9.328198 27 C 8.100039 3.766760 9.714107 1.400857 7.980408 28 C 10.094439 4.404391 12.174928 2.421961 10.202319 29 C 9.280814 4.948094 10.948938 2.422024 8.981801 30 C 10.212205 5.203038 12.118496 2.791754 10.044101 31 C 11.474535 6.616790 13.395521 4.229700 11.163035 32 H 4.769768 4.230505 4.838553 5.697218 5.924845 33 H 3.245750 3.817183 6.102058 4.692280 3.888669 34 H 2.642764 4.444631 5.188139 5.971800 4.134688 35 H 6.321313 4.869952 5.694300 4.863358 6.510839 36 H 5.984561 5.798473 4.302631 6.375292 6.461714 37 H 6.875156 4.677864 5.930694 5.330835 7.535785 38 H 3.770888 5.622235 5.057093 5.622970 3.251049 39 H 4.680598 7.217161 3.372270 7.354243 4.238199 40 H 4.581324 8.524383 2.163054 9.986770 5.829424 41 H 5.641957 9.388797 2.141532 9.781211 5.300239 42 H 1.081185 6.861768 4.882248 8.273513 3.152428 43 H 7.557383 1.079922 9.796673 2.941692 8.488258 44 H 3.135850 8.551607 5.751293 8.774883 1.080504 45 H 9.162749 2.726969 11.317243 2.161992 9.694711 46 H 7.454692 4.031072 8.803287 2.146684 7.218697 47 H 10.968889 5.068207 13.169579 3.406310 11.139079 48 H 9.609993 5.890342 11.100709 3.406705 9.085975 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805533 6.152492 8.075696 7.531509 8.391743 33 H 5.792467 4.971338 6.891866 6.215632 7.072709 34 H 7.002661 6.439378 8.235022 7.760639 8.567908 35 H 6.183756 4.662283 7.124172 5.845630 6.978153 36 H 7.651056 6.349282 8.708678 7.584808 8.678708 37 H 6.461508 5.534580 7.555118 6.775319 7.690711 38 H 6.961871 5.267053 7.824625 6.356977 7.560514 39 H 8.745043 6.945527 9.631509 8.025127 9.310908 40 H 11.157687 10.230736 12.393445 11.562704 12.577946 41 H 11.162463 9.422371 12.094525 10.502163 11.793655 42 H 9.287570 8.600581 10.443482 9.836051 10.691562 43 H 2.916126 4.304250 4.246808 5.302429 5.276925 44 H 9.946998 8.448506 10.720300 9.340943 10.442151 45 H 1.084505 3.404045 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398328 3.329250 0.000000 34 H 9.946594 2.562207 1.782545 0.000000 35 H 8.226735 3.061651 4.269417 4.699613 0.000000 36 H 9.963269 2.502437 4.747916 4.521914 1.777485 37 H 9.003311 2.488117 4.909124 4.831506 1.774753 38 H 8.740976 4.038715 2.567893 3.507069 3.450583 39 H 10.467897 4.300911 4.513770 4.670745 3.444589 40 H 13.942987 4.520701 6.127514 4.696287 6.453957 41 H 12.943873 5.785608 6.577216 6.217409 5.484787 42 H 12.000592 4.678428 3.636500 2.534681 6.707155 43 H 6.618996 5.166602 4.632095 5.206471 5.932549 44 H 11.472971 6.864985 4.778286 5.186482 7.124800 45 H 4.587356 6.825853 5.996990 7.006696 6.639210 46 H 4.600729 5.592508 4.467761 5.939503 3.821848 47 H 2.674337 8.951087 7.786581 9.075101 8.138911 48 H 2.673181 8.067920 6.701291 8.300528 6.073997 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963695 4.801172 0.000000 39 H 3.095293 4.632518 2.390030 0.000000 40 H 4.975788 6.201094 5.988402 4.955787 0.000000 41 H 4.460378 6.230056 4.724908 2.501819 4.297649 42 H 6.205290 6.991499 4.582174 5.346284 4.212399 43 H 6.842734 5.655007 6.600559 8.272119 9.365274 44 H 7.148477 8.296886 3.768107 4.599087 6.604732 45 H 7.950838 6.661264 7.481963 9.248863 11.196665 46 H 5.533134 4.945195 4.345768 5.923629 9.468745 47 H 9.688984 8.460667 8.858893 10.691118 13.301299 48 H 7.840257 7.199019 6.449473 8.003746 11.902759 41 42 43 44 45 41 H 0.000000 42 H 6.127936 0.000000 43 H 10.431172 7.512998 0.000000 44 H 5.503102 4.168857 9.340946 0.000000 45 H 11.600620 9.310415 2.267095 10.392813 0.000000 46 H 8.400485 8.022568 4.774046 7.655187 4.295394 47 H 13.147663 11.271148 4.702795 11.667556 2.461273 48 H 10.446548 10.255733 6.322305 9.330617 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617401 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730268220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000710 -0.000003179 -0.000001856 2 9 0.000000472 -0.000002425 -0.000000144 3 9 -0.000000287 0.000001286 0.000000621 4 8 -0.000000347 0.000001426 0.000000692 5 7 -0.000000001 -0.000001099 0.000002935 6 7 0.000000485 -0.000000182 -0.000001595 7 7 -0.000000299 0.000000217 0.000003979 8 7 -0.000000123 -0.000001111 0.000005290 9 7 -0.000000329 0.000002798 -0.000001147 10 6 0.000000025 0.000000037 0.000000277 11 6 0.000000094 -0.000000490 -0.000001596 12 6 0.000000163 -0.000001326 0.000001450 13 6 -0.000000113 0.000000373 0.000000371 14 6 -0.000000045 0.000001013 -0.000002762 15 6 0.000000203 -0.000001089 -0.000001591 16 6 0.000000174 -0.000000867 0.000000155 17 6 -0.000000472 0.000001935 0.000000628 18 6 0.000000366 -0.000001105 -0.000001712 19 6 0.000000092 -0.000000610 0.000000224 20 6 -0.000000474 0.000002270 0.000000788 21 6 0.000000215 -0.000002153 0.000004026 22 6 0.000000710 -0.000002716 -0.000002093 23 6 -0.000000231 0.000000954 0.000000495 24 6 0.000000051 -0.000000307 -0.000001613 25 6 -0.000000268 0.000000017 0.000005211 26 6 0.000000204 -0.000001183 -0.000001998 27 6 -0.000000253 0.000001278 -0.000000869 28 6 0.000000280 -0.000000354 -0.000001854 29 6 -0.000000401 0.000002142 -0.000000916 30 6 -0.000000083 0.000001298 -0.000001336 31 6 -0.000000561 0.000002023 -0.000001127 32 1 0.000000415 -0.000001434 -0.000001952 33 1 0.000000193 -0.000001436 0.000001601 34 1 0.000000461 -0.000002611 0.000001028 35 1 -0.000000243 0.000002021 -0.000002404 36 1 -0.000000111 0.000001481 -0.000002678 37 1 0.000000128 0.000000665 -0.000004009 38 1 -0.000000403 0.000001536 0.000001882 39 1 -0.000000631 0.000002885 0.000000837 40 1 0.000000321 -0.000001597 0.000000059 41 1 -0.000000764 0.000003473 0.000001000 42 1 0.000000399 -0.000003142 0.000003476 43 1 0.000000861 -0.000003721 -0.000002088 44 1 -0.000000583 0.000001037 0.000006196 45 1 0.000000634 -0.000002398 -0.000002458 46 1 -0.000000331 0.000001975 -0.000000721 47 1 0.000000341 -0.000001002 -0.000002199 48 1 -0.000000644 0.000003396 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000049 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= -2.41D-11 DEPred=-1.94D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.17262976D-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: 0.49703 0.50297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 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1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 A41 2.15990 0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 0.00000 2.09234 A45 2.00344 0.00000 0.00000 -0.00000 0.00000 2.00345 A46 2.07638 -0.00000 0.00000 -0.00000 0.00000 2.07638 A47 2.20333 0.00000 -0.00000 0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 0.00000 2.04214 A49 2.11466 -0.00000 -0.00000 0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 -0.00000 0.00000 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-2.94488 D43 1.25788 0.00000 -0.00000 0.00000 -0.00000 1.25788 D44 -0.85338 -0.00000 -0.00000 0.00000 -0.00000 -0.85338 D45 -0.83209 -0.00000 -0.00000 0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 -0.00000 0.00000 -0.00000 -2.91251 D47 1.25941 -0.00000 -0.00000 0.00000 -0.00000 1.25941 D48 -3.04263 0.00000 -0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 0.00000 -0.00000 0.00000 -0.00000 0.10022 D50 1.18224 0.00000 -0.00000 -0.00000 -0.00000 1.18224 D51 -1.95810 0.00000 -0.00000 0.00000 -0.00000 -1.95810 D52 -0.93657 -0.00000 -0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 -0.00000 -0.00000 -0.00000 -0.00000 2.20628 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06298 -0.00000 0.00000 -0.00000 0.00000 -1.06298 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 0.00000 0.00000 -0.00000 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0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95716 0.00000 0.00001 0.00000 0.00001 -2.95715 D90 0.18450 0.00000 0.00001 0.00000 0.00001 0.18452 D91 0.19259 0.00000 0.00001 0.00000 0.00001 0.19261 D92 -2.94893 0.00000 0.00001 0.00000 0.00001 -2.94891 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 -0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 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=-9.418600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550706 2.613045 2 9 0 -3.555460 -0.924297 1.740447 3 9 0 -6.938798 -0.986701 -1.491143 4 8 0 -0.783504 0.306821 -1.221865 5 7 0 -2.203786 2.004645 0.784497 6 7 0 1.569205 -1.036961 0.238663 7 7 0 -1.994671 2.742606 -0.325293 8 7 0 -3.829730 3.466286 0.764828 9 7 0 8.696821 0.780397 -1.731149 10 6 0 -1.506664 -0.179497 -0.116715 11 6 0 -0.867566 -1.537870 0.290941 12 6 0 -1.387738 0.834056 1.046911 13 6 0 -2.976276 -0.397510 -0.489790 14 6 0 -0.783453 -2.491123 -0.903819 15 6 0 0.498720 -1.349546 0.899587 16 6 0 -3.934629 -0.764335 0.453193 17 6 0 -3.420326 -0.237578 -1.803043 18 6 0 2.669098 -0.932663 1.066647 19 6 0 -5.270063 -0.968428 0.152983 20 6 0 -4.752098 -0.433353 -2.158064 21 6 0 -3.306612 2.438574 1.412945 22 6 0 2.416189 -1.173740 2.389661 23 6 0 -5.651863 -0.795509 -1.168838 24 6 0 3.973884 -0.574165 0.479465 25 6 0 -2.993501 3.608022 -0.292566 26 6 0 5.158057 -0.666333 1.223146 27 6 0 4.034263 -0.132065 -0.848428 28 6 0 6.375311 -0.316801 0.660595 29 6 0 5.247073 0.218474 -1.422353 30 6 0 6.420959 0.127781 -0.666392 31 6 0 7.681619 0.489265 -1.256099 32 1 0 -1.519498 -1.969448 1.057596 33 1 0 -0.343407 1.144267 1.131742 34 1 0 -1.718786 0.407346 1.993570 35 1 0 -0.125090 -2.073229 -1.666107 36 1 0 -1.773497 -2.650962 -1.336816 37 1 0 -0.383533 -3.455379 -0.583232 38 1 0 -1.026490 1.241701 -1.341713 39 1 0 -2.695110 0.039278 -2.559140 40 1 0 -5.980300 -1.248900 0.920508 41 1 0 -5.093700 -0.310215 -3.178590 42 1 0 -3.674669 1.985508 2.323014 43 1 0 3.095479 -1.143397 3.228634 44 1 0 -3.115062 4.364808 -1.054136 45 1 0 5.135322 -1.024838 2.246429 46 1 0 3.117403 -0.064936 -1.421949 47 1 0 7.289516 -0.391321 1.238475 48 1 0 5.290745 0.562785 -2.449504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531290 4.239656 6.295503 0.000000 5 N 4.975456 3.364456 6.045414 2.987524 0.000000 6 N 2.561246 5.341371 8.682216 3.078008 4.876963 7 N 5.885789 4.488822 6.301693 2.864231 1.349055 8 N 7.044973 4.506027 5.880885 4.817537 2.186429 9 N 9.345263 12.848204 15.736988 9.505798 11.253910 10 C 3.802584 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569768 2.876076 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953253 4.138974 6.363687 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981310 4.308989 16 C 5.225163 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260926 9.942679 4.323663 5.696699 19 C 6.536530 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593081 21 C 5.820148 3.387932 5.775726 4.225242 1.341441 22 C 1.715290 6.012012 10.129728 5.047099 5.832911 23 C 7.480434 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642230 11.096851 5.128684 6.701262 25 C 7.009094 4.999086 6.173608 4.079904 2.086752 26 C 4.698521 8.732670 12.401770 6.498250 7.843677 27 C 4.972874 8.058151 11.025042 4.852108 6.793028 28 C 6.073786 10.007763 13.503489 7.428404 8.888496 29 C 6.290303 9.423047 12.245515 6.034555 7.973450 30 C 6.755980 10.316427 13.431507 7.228062 8.945050 31 C 8.189681 11.715348 14.696609 8.467157 10.206941 32 H 2.789427 2.388256 6.068828 3.304396 4.041813 33 H 3.266468 3.868690 7.410785 2.536626 2.078904 34 H 3.217336 2.282699 6.429239 3.350206 2.061176 35 H 4.400419 4.969114 6.902012 2.509083 5.191869 36 H 4.818660 3.953013 5.428988 3.121183 5.134179 37 H 3.891868 4.676214 7.063297 3.836923 5.915731 38 H 5.159590 4.537284 6.320087 0.973348 2.547328 39 H 6.418895 4.489447 4.494679 2.348217 3.909473 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423673 42 H 5.677658 2.969943 5.834069 4.872678 2.128590 43 H 2.451437 6.818921 11.089975 6.079192 6.630701 44 H 7.964964 5.998190 6.591706 4.683114 3.127517 45 H 4.424200 8.706079 12.639433 6.988195 8.073260 46 H 4.904729 7.434134 10.098595 3.923686 6.120999 47 H 6.774717 10.869661 14.500007 8.468431 9.801507 48 H 7.116441 9.900628 12.364509 6.202347 8.288891 6 7 8 9 10 6 N 0.000000 7 N 5.225360 0.000000 8 N 7.050148 2.253778 0.000000 9 N 7.614844 10.960597 13.052140 0.000000 10 C 3.212866 2.969906 4.411971 10.374916 0.000000 11 C 2.488272 4.469070 5.834429 10.046925 1.555573 12 C 3.591307 2.427730 3.601601 10.460345 1.547726 13 C 4.647681 3.294076 4.151068 11.797865 1.531821 14 C 2.992466 5.403116 6.896007 10.062947 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514756 4.082660 4.243380 12.911664 2.561610 17 C 5.450046 3.619079 4.525503 12.160045 2.551310 18 C 1.380652 6.098839 7.853445 6.862630 4.405064 19 C 6.840149 4.972798 4.702723 14.201486 3.854650 20 C 6.787305 4.587938 4.959964 13.510324 3.842446 21 C 6.101792 2.198885 1.322838 12.518677 3.526182 22 C 2.315789 6.493414 7.948675 7.761834 4.760169 23 C 7.360923 5.157992 5.022164 14.445913 4.320777 24 C 2.460618 6.875482 8.792216 5.387744 5.526988 25 C 6.532715 1.321998 1.355525 12.113158 4.072703 26 C 3.739843 8.073416 9.902974 4.831536 6.815478 27 C 2.842027 6.699660 8.797335 4.832310 5.589233 28 C 4.878043 8.965965 10.884184 3.509087 7.921400 29 C 4.226323 7.747105 9.885362 3.508827 6.890286 30 C 5.071021 8.819097 10.875229 2.595990 7.952594 31 C 6.474973 9.978704 12.060595 1.158044 9.282778 32 H 3.328704 4.933723 5.913551 10.941294 2.140817 33 H 3.035363 2.721087 4.204860 9.489692 2.159667 34 H 3.997075 3.302526 3.914461 11.067862 2.200609 35 H 2.751843 5.337170 7.093662 9.272190 2.809909 36 H 4.032467 5.492056 6.787174 11.025301 2.769114 37 H 3.215190 6.409159 7.848757 10.085253 3.494348 38 H 3.798357 2.055043 4.152643 9.742034 1.936747 39 H 5.212521 3.576125 4.907190 11.445999 2.725016 40 H 7.583196 5.776623 5.184801 15.052149 4.715175 41 H 7.523303 5.202403 5.604473 13.909097 4.717944 42 H 6.401410 3.226317 2.155155 13.074490 3.916601 43 H 3.358685 7.324005 8.676292 7.724989 5.770631 44 H 7.265865 2.101910 2.150981 12.362318 4.910846 45 H 4.092488 8.464289 10.135950 5.635981 7.100354 46 H 2.469693 5.934496 8.094083 5.651556 4.806117 47 H 5.842810 9.922852 11.778926 3.488853 8.902482 48 H 4.861614 7.895643 10.096797 3.487799 7.224794 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548537 3.660881 1.395490 3.583319 4.888722 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854390 5.829368 20 C 4.723046 4.816337 2.436794 4.643026 6.144894 21 C 4.797910 2.527950 3.431165 6.002969 5.393880 22 C 3.914111 4.506005 6.162179 4.777050 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572439 7.019643 5.312292 3.585315 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159279 6.717861 8.317078 6.569275 4.720264 27 C 5.225168 5.824414 7.024724 5.364570 4.127697 28 C 7.354381 7.857394 9.422424 7.643491 5.971432 29 C 6.588546 7.106119 8.298951 6.631594 5.513343 30 C 7.537471 8.025583 9.413561 7.669327 6.301404 31 C 8.921389 9.363545 10.722142 8.981328 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189655 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033282 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766270 3.750233 39 H 3.735007 3.917206 2.133553 3.577353 4.908378 40 H 5.159448 5.044433 3.426071 5.646105 6.479835 41 H 5.604015 5.735710 3.423558 5.339398 6.999064 42 H 4.941997 2.860827 3.752118 6.229912 5.528644 43 H 4.948876 5.363718 7.158857 5.825774 3.494297 44 H 6.457714 4.456933 4.797647 7.243120 7.037776 45 H 6.334177 6.888007 8.583616 6.863377 4.839163 46 H 4.580776 5.215339 6.173529 4.622934 3.727903 47 H 8.291585 8.765443 10.410256 8.612283 6.866437 48 H 7.060283 7.543252 8.550221 6.972186 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402080 4.185366 6.869808 4.129202 4.805153 22 C 6.652098 7.247073 1.368373 8.007706 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258110 9.116970 25 C 4.534246 4.153596 7.384464 5.130804 4.785965 26 C 9.125753 9.106608 2.508055 10.487240 10.473683 27 C 8.099211 7.516204 2.484381 9.395362 8.888535 28 C 10.321732 10.101004 3.778912 11.674632 11.479444 29 C 9.422698 8.687734 3.763801 10.700495 10.047366 30 C 10.454067 9.913443 4.266664 11.770856 11.286148 31 C 11.808065 11.139149 5.704595 13.109403 12.500483 32 H 2.765946 3.846528 4.315013 3.985864 4.811420 33 H 4.123114 4.471006 3.659653 5.449165 5.722610 34 H 2.942032 4.210158 4.680634 4.229904 5.209973 35 H 4.551618 3.774514 4.071403 5.567803 4.933601 36 H 3.381418 2.958689 5.335338 4.156489 3.803196 37 H 4.574514 4.589586 4.290076 5.532189 5.540495 38 H 3.962719 2.851586 4.917868 5.012654 4.165620 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335483 4.693735 7.094896 3.997507 5.204979 43 H 7.567640 8.282149 2.213683 8.914738 9.544901 44 H 5.408496 4.672901 8.125110 5.877463 5.188535 45 H 9.249192 9.498269 2.735442 10.614035 10.840225 46 H 7.330517 6.551103 2.673395 8.581743 7.912436 47 H 11.257763 11.134415 4.655195 12.619603 12.511543 48 H 9.761886 8.771616 4.633867 10.983999 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756585 8.826066 0.000000 24 C 7.934330 2.536681 9.768362 0.000000 25 C 2.091511 7.702230 5.217838 8.162792 0.000000 26 C 9.018153 3.022592 11.072157 1.401365 9.328204 27 C 8.100027 3.766759 9.714107 1.400857 7.980395 28 C 10.094441 4.404391 12.174929 2.421961 10.202322 29 C 9.280802 4.948092 10.948938 2.422024 8.981788 30 C 10.212200 5.203037 12.118496 2.791754 10.044096 31 C 11.474529 6.616790 13.395522 4.229700 11.163029 32 H 4.769770 4.230505 4.838552 5.697218 5.924846 33 H 3.245749 3.817183 6.102058 4.692278 3.888669 34 H 2.642764 4.444631 5.188138 5.971798 4.134688 35 H 6.321314 4.869952 5.694302 4.863358 6.510839 36 H 5.984564 5.798472 4.302633 6.375292 6.461715 37 H 6.875158 4.677864 5.930695 5.330835 7.535785 38 H 3.770888 5.622236 5.057093 5.622970 3.251049 39 H 4.680600 7.217161 3.372270 7.354244 4.238199 40 H 4.581327 8.524381 2.163054 9.986769 5.829426 41 H 5.641960 9.388798 2.141532 9.781212 5.300240 42 H 1.081185 6.861766 4.882253 8.273509 3.152428 43 H 7.557381 1.079922 9.796672 2.941691 8.488257 44 H 3.135850 8.551607 5.751295 8.774881 1.080504 45 H 9.162759 2.726971 11.317244 2.161992 9.694723 46 H 7.454673 4.031070 8.803286 2.146684 7.218676 47 H 10.968896 5.068208 13.169580 3.406310 11.139088 48 H 9.609976 5.890340 11.100709 3.406705 9.085955 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805531 6.152493 8.075695 7.531510 8.391743 33 H 5.792472 4.971327 6.891869 6.215622 7.072706 34 H 7.002664 6.439370 8.235023 7.760631 8.567905 35 H 6.183751 4.662288 7.124169 5.845636 6.978153 36 H 7.651052 6.349287 8.708675 7.584813 8.678708 37 H 6.461502 5.534588 7.555114 6.775327 7.690712 38 H 6.961875 5.267046 7.824628 6.356971 7.560513 39 H 8.745045 6.945527 9.631511 8.025127 9.310909 40 H 11.157686 10.230734 12.393445 11.562702 12.577945 41 H 11.162465 9.422372 12.094527 10.502165 11.793657 42 H 9.287573 8.600569 10.443484 9.836039 10.691557 43 H 2.916127 4.304247 4.246808 5.302427 5.276924 44 H 9.947004 8.448492 10.720304 9.340930 10.442147 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398324 3.329251 0.000000 34 H 9.946591 2.562208 1.782545 0.000000 35 H 8.226736 3.061651 4.269415 4.699612 0.000000 36 H 9.963270 2.502437 4.747916 4.521915 1.777485 37 H 9.003313 2.488117 4.909124 4.831506 1.774753 38 H 8.740975 4.038715 2.567893 3.507069 3.450582 39 H 10.467898 4.300910 4.513770 4.670744 3.444590 40 H 13.942986 4.520701 6.127514 4.696287 6.453959 41 H 12.943875 5.785607 6.577216 6.217408 5.484789 42 H 12.000586 4.678431 3.636499 2.534681 6.707157 43 H 6.618995 5.166602 4.632094 5.206471 5.932549 44 H 11.472965 6.864986 4.778286 5.186482 7.124799 45 H 4.587357 6.825851 5.997000 7.006703 6.639202 46 H 4.600729 5.592510 4.467742 5.939491 3.821860 47 H 2.674337 8.951085 7.786587 9.075106 8.138906 48 H 2.673181 8.067922 6.701277 8.300517 6.074006 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095293 4.632519 2.390030 0.000000 40 H 4.975790 6.201095 5.988403 4.955787 0.000000 41 H 4.460379 6.230057 4.724908 2.501819 4.297649 42 H 6.205294 6.991502 4.582175 5.346287 4.212404 43 H 6.842734 5.655007 6.600559 8.272120 9.365273 44 H 7.148478 8.296886 3.768107 4.599087 6.604735 45 H 7.950831 6.661252 7.481970 9.248865 11.196665 46 H 5.533144 4.945211 4.345755 5.923628 9.468742 47 H 9.688979 8.460659 8.858898 10.691120 13.301299 48 H 7.840265 7.199031 6.449464 8.003746 11.902757 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431172 7.512995 0.000000 44 H 5.503103 4.168857 9.340945 0.000000 45 H 11.600621 9.310423 2.267099 10.392826 0.000000 46 H 8.400486 8.022550 4.774043 7.655164 4.295394 47 H 13.147664 11.271153 4.702797 11.667565 2.461274 48 H 10.446549 10.255716 6.322302 9.330596 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730224535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3398 2765. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003130 -0.000001937 2 9 0.000000474 -0.000002416 -0.000000146 3 9 -0.000000299 0.000001274 0.000000611 4 8 -0.000000344 0.000001407 0.000000682 5 7 0.000000012 -0.000001117 0.000003055 6 7 0.000000247 -0.000000190 -0.000001589 7 7 -0.000000273 0.000000226 0.000003996 8 7 -0.000000143 -0.000001226 0.000005251 9 7 -0.000000390 0.000002768 -0.000001134 10 6 -0.000000001 0.000000006 0.000000279 11 6 0.000000145 -0.000000467 -0.000001575 12 6 0.000000185 -0.000001357 0.000001462 13 6 -0.000000115 0.000000356 0.000000340 14 6 -0.000000045 0.000001014 -0.000002761 15 6 0.000000281 -0.000001094 -0.000001629 16 6 0.000000192 -0.000000878 0.000000140 17 6 -0.000000432 0.000001937 0.000000676 18 6 0.000000315 -0.000001109 -0.000001685 19 6 0.000000109 -0.000000612 0.000000233 20 6 -0.000000491 0.000002263 0.000000760 21 6 0.000000226 -0.000002073 0.000003937 22 6 0.000000689 -0.000002773 -0.000001957 23 6 -0.000000229 0.000000977 0.000000523 24 6 0.000000108 -0.000000302 -0.000001595 25 6 -0.000000312 0.000000109 0.000005258 26 6 0.000000359 -0.000001124 -0.000001959 27 6 -0.000000206 0.000001301 -0.000001040 28 6 0.000000238 -0.000000278 -0.000001981 29 6 -0.000000241 0.000002092 -0.000000858 30 6 -0.000000059 0.000001305 -0.000001369 31 6 -0.000000669 0.000002005 -0.000001051 32 1 0.000000420 -0.000001429 -0.000001946 33 1 0.000000187 -0.000001433 0.000001599 34 1 0.000000463 -0.000002602 0.000001023 35 1 -0.000000252 0.000002010 -0.000002398 36 1 -0.000000122 0.000001478 -0.000002688 37 1 0.000000121 0.000000663 -0.000004018 38 1 -0.000000413 0.000001543 0.000001877 39 1 -0.000000635 0.000002897 0.000000826 40 1 0.000000320 -0.000001601 0.000000058 41 1 -0.000000767 0.000003477 0.000000989 42 1 0.000000405 -0.000003144 0.000003443 43 1 0.000000881 -0.000003732 -0.000002069 44 1 -0.000000588 0.000001037 0.000006199 45 1 0.000000617 -0.000002368 -0.000002415 46 1 -0.000000355 0.000001936 -0.000000739 47 1 0.000000306 -0.000000973 -0.000002175 48 1 -0.000000662 0.000003345 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001705 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 0.000000034 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= 4.59D-11 DEPred=-9.42D-12 R=-4.88D+00 Trust test=-4.88D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.95387775D-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: 0.64486 0.35514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 -0.00000 1.90305 A34 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.093473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550699 2.613046 2 9 0 -3.555461 -0.924300 1.740446 3 9 0 -6.938795 -0.986704 -1.491149 4 8 0 -0.783503 0.306826 -1.221861 5 7 0 -2.203790 2.004646 0.784501 6 7 0 1.569207 -1.036959 0.238664 7 7 0 -1.994673 2.742609 -0.325286 8 7 0 -3.829738 3.466282 0.764830 9 7 0 8.696823 0.780385 -1.731154 10 6 0 -1.506664 -0.179494 -0.116712 11 6 0 -0.867565 -1.537867 0.290942 12 6 0 -1.387741 0.834057 1.046915 13 6 0 -2.976276 -0.397509 -0.489790 14 6 0 -0.783451 -2.491119 -0.903819 15 6 0 0.498721 -1.349543 0.899588 16 6 0 -3.934629 -0.764336 0.453192 17 6 0 -3.420324 -0.237575 -1.803043 18 6 0 2.669099 -0.932660 1.066647 19 6 0 -5.270063 -0.968431 0.152979 20 6 0 -4.752095 -0.433352 -2.158066 21 6 0 -3.306619 2.438570 1.412947 22 6 0 2.416190 -1.173736 2.389661 23 6 0 -5.651861 -0.795511 -1.168842 24 6 0 3.973885 -0.574165 0.479464 25 6 0 -2.993506 3.608023 -0.292561 26 6 0 5.158058 -0.666328 1.223147 27 6 0 4.034265 -0.132072 -0.848432 28 6 0 6.375312 -0.316799 0.660594 29 6 0 5.247076 0.218464 -1.422357 30 6 0 6.420961 0.127775 -0.666394 31 6 0 7.681621 0.489256 -1.256103 32 1 0 -1.519497 -1.969446 1.057597 33 1 0 -0.343410 1.144269 1.131748 34 1 0 -1.718790 0.407345 1.993572 35 1 0 -0.125089 -2.073224 -1.666107 36 1 0 -1.773495 -2.650959 -1.336816 37 1 0 -0.383530 -3.455375 -0.583233 38 1 0 -1.026490 1.241706 -1.341708 39 1 0 -2.695107 0.039283 -2.559140 40 1 0 -5.980300 -1.248905 0.920503 41 1 0 -5.093696 -0.310212 -3.178592 42 1 0 -3.674678 1.985501 2.323014 43 1 0 3.095480 -1.143392 3.228634 44 1 0 -3.115066 4.364810 -1.054129 45 1 0 5.135322 -1.024827 2.246432 46 1 0 3.117406 -0.064946 -1.421954 47 1 0 7.289517 -0.391316 1.238476 48 1 0 5.290748 0.562769 -2.449510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531288 4.239657 6.295503 0.000000 5 N 4.975454 3.364456 6.045414 2.987524 0.000000 6 N 2.561246 5.341373 8.682216 3.078008 4.876967 7 N 5.885785 4.488823 6.301695 2.864231 1.349055 8 N 7.044971 4.506026 5.880882 4.817536 2.186429 9 N 9.345263 12.848207 15.736987 9.505799 11.253920 10 C 3.802583 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569766 2.876076 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953254 4.138973 6.363684 2.815963 5.007962 15 C 1.744572 4.162243 7.820737 2.981309 4.308990 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260928 9.942679 4.323663 5.696703 19 C 6.536531 2.337062 2.342681 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593081 21 C 5.820146 3.387930 5.775723 4.225241 1.341441 22 C 1.715290 6.012014 10.129729 5.047097 5.832912 23 C 7.480435 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642233 11.096851 5.128684 6.701268 25 C 7.009091 4.999086 6.173608 4.079904 2.086752 26 C 4.698521 8.732672 12.401770 6.498249 7.843680 27 C 4.972874 8.058155 11.025042 4.852110 6.793038 28 C 6.073786 10.007766 13.503489 7.428403 8.888501 29 C 6.290303 9.423051 12.245514 6.034558 7.973461 30 C 6.755980 10.316430 13.431506 7.228063 8.945058 31 C 8.189681 11.715352 14.696608 8.467159 10.206950 32 H 2.789427 2.388256 6.068829 3.304396 4.041812 33 H 3.266464 3.868690 7.410785 2.536626 2.078904 34 H 3.217334 2.282699 6.429239 3.350206 2.061176 35 H 4.400421 4.969113 6.902009 2.509084 5.191869 36 H 4.818661 3.953011 5.428986 3.121184 5.134179 37 H 3.891870 4.676214 7.063296 3.836923 5.915731 38 H 5.159587 4.537284 6.320087 0.973348 2.547328 39 H 6.418894 4.489447 4.494679 2.348217 3.909473 40 H 6.953987 2.580217 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423674 42 H 5.677658 2.969940 5.834064 4.872677 2.128590 43 H 2.451436 6.818924 11.089977 6.079190 6.630701 44 H 7.964961 5.998190 6.591706 4.683114 3.127517 45 H 4.424200 8.706081 12.639433 6.988194 8.073259 46 H 4.904730 7.434139 10.098595 3.923690 6.121012 47 H 6.774717 10.869664 14.500007 8.468430 9.801510 48 H 7.116441 9.900633 12.364508 6.202351 8.288905 6 7 8 9 10 6 N 0.000000 7 N 5.225363 0.000000 8 N 7.050151 2.253778 0.000000 9 N 7.614844 10.960606 13.052153 0.000000 10 C 3.212868 2.969906 4.411969 10.374919 0.000000 11 C 2.488272 4.469070 5.834428 10.046925 1.555573 12 C 3.591311 2.427730 3.601601 10.460353 1.547726 13 C 4.647682 3.294077 4.151066 11.797866 1.531821 14 C 2.992465 5.403117 6.896005 10.062943 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514757 4.082661 4.243378 12.911666 2.561610 17 C 5.450046 3.619081 4.525500 12.160044 2.551310 18 C 1.380652 6.098841 7.853449 6.862629 4.405065 19 C 6.840150 4.972799 4.702721 14.201487 3.854650 20 C 6.787305 4.587939 4.959961 13.510322 3.842446 21 C 6.101796 2.198885 1.322838 12.518689 3.526181 22 C 2.315789 6.493413 7.948676 7.761834 4.760169 23 C 7.360923 5.157994 5.022161 14.445913 4.320777 24 C 2.460618 6.875486 8.792223 5.387744 5.526989 25 C 6.532718 1.321998 1.355526 12.113169 4.072702 26 C 3.739843 8.073417 9.902979 4.831535 6.815478 27 C 2.842026 6.699670 8.797347 4.832310 5.589236 28 C 4.878043 8.965968 10.884190 3.509087 7.921401 29 C 4.226322 7.747116 9.885376 3.508827 6.890289 30 C 5.071021 8.819105 10.875240 2.595990 7.952597 31 C 6.474973 9.978712 12.060607 1.158044 9.282781 32 H 3.328704 4.933723 5.913550 10.941293 2.140817 33 H 3.035368 2.721086 4.204861 9.489702 2.159667 34 H 3.997079 3.302526 3.914461 11.067870 2.200609 35 H 2.751842 5.337171 7.093660 9.272187 2.809909 36 H 4.032467 5.492057 6.787171 11.025298 2.769114 37 H 3.215188 6.409160 7.848755 10.085247 3.494348 38 H 3.798359 2.055043 4.152643 9.742038 1.936747 39 H 5.212520 3.576127 4.907187 11.445998 2.725016 40 H 7.583197 5.776625 5.184799 15.052151 4.715175 41 H 7.523302 5.202405 5.604470 13.909094 4.717944 42 H 6.401414 3.226317 2.155155 13.074503 3.916600 43 H 3.358685 7.324003 8.676293 7.724989 5.770630 44 H 7.265867 2.101910 2.150981 12.362329 4.910846 45 H 4.092488 8.464286 10.135951 5.635980 7.100353 46 H 2.469692 5.934510 8.094097 5.651556 4.806121 47 H 5.842810 9.922854 11.778931 3.488853 8.902483 48 H 4.861613 7.895657 10.096813 3.487798 7.224799 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840986 4.494032 17 C 3.548537 3.660881 1.395490 3.583317 4.888722 18 C 3.670965 4.424888 5.880403 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854388 5.829369 20 C 4.723046 4.816338 2.436794 4.643024 6.144894 21 C 4.797908 2.527950 3.431162 6.002967 5.393880 22 C 3.914111 4.506006 6.162179 4.777051 2.434731 23 C 5.056832 5.074228 2.788956 5.162048 6.512681 24 C 4.940031 5.572444 7.019644 5.312291 3.585315 25 C 5.598239 3.473840 4.010421 6.515943 6.180156 26 C 6.159279 6.717864 8.317078 6.569275 4.720264 27 C 5.225168 5.824423 7.024725 5.364566 4.127697 28 C 7.354381 7.857398 9.422424 7.643490 5.971432 29 C 6.588546 7.106128 8.298953 6.631590 5.513343 30 C 7.537471 8.025589 9.413562 7.669324 6.301404 31 C 8.921388 9.363552 10.722143 8.981325 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897611 4.203668 3.033284 35 H 2.160537 4.172177 3.510129 1.090486 2.737818 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766271 3.750232 39 H 3.735007 3.917206 2.133553 3.577352 4.908377 40 H 5.159448 5.044433 3.426071 5.646103 6.479836 41 H 5.604015 5.735710 3.423558 5.339397 6.999063 42 H 4.941996 2.860827 3.752115 6.229909 5.528645 43 H 4.948876 5.363718 7.158857 5.825774 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334178 6.888007 8.583616 6.863379 4.839163 46 H 4.580776 5.215350 6.173531 4.622928 3.727902 47 H 8.291586 8.765446 10.410256 8.612283 6.866437 48 H 7.060282 7.543262 8.550223 6.972180 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767521 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402078 4.185364 6.869812 4.129199 4.805150 22 C 6.652099 7.247073 1.368373 8.007708 8.521402 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910844 7.745803 1.475049 9.258111 9.116969 25 C 4.534246 4.153595 7.384466 5.130804 4.785965 26 C 9.125754 9.106607 2.508055 10.487241 10.473682 27 C 8.099213 7.516204 2.484381 9.395363 8.888534 28 C 10.321733 10.101003 3.778912 11.674633 11.479443 29 C 9.422700 8.687734 3.763801 10.700496 10.047365 30 C 10.454069 9.913442 4.266664 11.770857 11.286147 31 C 11.808067 11.139148 5.704594 13.109404 12.500482 32 H 2.765947 3.846529 4.315013 3.985864 4.811420 33 H 4.123114 4.471006 3.659656 5.449165 5.722610 34 H 2.942032 4.210158 4.680638 4.229904 5.209973 35 H 4.551616 3.774511 4.071403 5.567800 4.933598 36 H 3.381416 2.958688 5.335338 4.156486 3.803194 37 H 4.574513 4.589585 4.290075 5.532188 5.540494 38 H 3.962719 2.851587 4.917867 5.012655 4.165620 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153592 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335479 4.693731 7.094901 3.997502 5.204975 43 H 7.567641 8.282149 2.213683 8.914739 9.544901 44 H 5.408497 4.672901 8.125112 5.877464 5.188535 45 H 9.249193 9.498268 2.735442 10.614036 10.840224 46 H 7.330519 6.551103 2.673395 8.581744 7.912435 47 H 11.257765 11.134414 4.655195 12.619604 12.511542 48 H 9.761889 8.771617 4.633867 10.984000 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837636 0.000000 23 C 4.756582 8.826067 0.000000 24 C 7.934337 2.536681 9.768362 0.000000 25 C 2.091511 7.702229 5.217838 8.162797 0.000000 26 C 9.018158 3.022591 11.072157 1.401365 9.328206 27 C 8.100038 3.766759 9.714107 1.400857 7.980405 28 C 10.094448 4.404391 12.174929 2.421961 10.202327 29 C 9.280814 4.948093 10.948938 2.422024 8.981800 30 C 10.212210 5.203037 12.118496 2.791754 10.044105 31 C 11.474540 6.616790 13.395521 4.229700 11.163040 32 H 4.769768 4.230506 4.838553 5.697218 5.924845 33 H 3.245750 3.817183 6.102059 4.692284 3.888669 34 H 2.642764 4.444632 5.188139 5.971803 4.134688 35 H 6.321312 4.869952 5.694298 4.863357 6.510838 36 H 5.984561 5.798472 4.302630 6.375291 6.461714 37 H 6.875156 4.677864 5.930694 5.330831 7.535785 38 H 3.770888 5.622234 5.057094 5.622971 3.251049 39 H 4.680598 7.217160 3.372270 7.354243 4.238199 40 H 4.581325 8.524384 2.163054 9.986771 5.829426 41 H 5.641957 9.388797 2.141532 9.781210 5.300240 42 H 1.081185 6.861770 4.882248 8.273517 3.152428 43 H 7.557383 1.079922 9.796673 2.941692 8.488257 44 H 3.135850 8.551606 5.751295 8.774885 1.080504 45 H 9.162761 2.726971 11.317244 2.161992 9.694721 46 H 7.454687 4.031070 8.803286 2.146684 7.218689 47 H 10.968901 5.068207 13.169579 3.406310 11.139090 48 H 9.609991 5.890341 11.100709 3.406705 9.085971 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805531 6.152492 8.075695 7.531509 8.391743 33 H 5.792475 4.971338 6.891874 6.215634 7.072714 34 H 7.002668 6.439379 8.235028 7.760640 8.567912 35 H 6.183752 4.662285 7.124169 5.845632 6.978151 36 H 7.651052 6.349283 8.708674 7.584809 8.678706 37 H 6.461501 5.534582 7.555111 6.775319 7.690707 38 H 6.961875 5.267051 7.824629 6.356977 7.560516 39 H 8.745043 6.945527 9.631510 8.025126 9.310908 40 H 11.157688 10.230736 12.393446 11.562704 12.577947 41 H 11.162463 9.422370 12.094525 10.502163 11.793655 42 H 9.287579 8.600581 10.443491 9.836052 10.691568 43 H 2.916127 4.304248 4.246808 5.302427 5.276924 44 H 9.947005 8.448503 10.720308 9.340942 10.442155 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398333 3.329250 0.000000 34 H 9.946599 2.562207 1.782545 0.000000 35 H 8.226733 3.061651 4.269417 4.699613 0.000000 36 H 9.963267 2.502436 4.747917 4.521914 1.777485 37 H 9.003307 2.488117 4.909124 4.831507 1.774753 38 H 8.740979 4.038715 2.567893 3.507069 3.450582 39 H 10.467897 4.300911 4.513771 4.670744 3.444588 40 H 13.942988 4.520702 6.127514 4.696287 6.453956 41 H 12.943873 5.785608 6.577216 6.217409 5.484786 42 H 12.000598 4.678429 3.636500 2.534681 6.707154 43 H 6.618995 5.166602 4.632093 5.206472 5.932550 44 H 11.472975 6.864986 4.778286 5.186482 7.124799 45 H 4.587356 6.825851 5.997000 7.006704 6.639204 46 H 4.600729 5.592509 4.467756 5.939501 3.821854 47 H 2.674336 8.951085 7.786590 9.075110 8.138907 48 H 2.673181 8.067921 6.701290 8.300528 6.074000 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801172 0.000000 39 H 3.095294 4.632518 2.390030 0.000000 40 H 4.975786 6.201094 5.988403 4.955787 0.000000 41 H 4.460378 6.230056 4.724909 2.501819 4.297649 42 H 6.205289 6.991499 4.582174 5.346284 4.212400 43 H 6.842734 5.655008 6.600557 8.272118 9.365275 44 H 7.148478 8.296886 3.768107 4.599087 6.604735 45 H 7.950832 6.661254 7.481968 9.248863 11.196667 46 H 5.533139 4.945201 4.345763 5.923628 9.468744 47 H 9.688979 8.460658 8.858898 10.691118 13.301301 48 H 7.840260 7.199021 6.449471 8.003746 11.902759 41 42 43 44 45 41 H 0.000000 42 H 6.127935 0.000000 43 H 10.431172 7.512999 0.000000 44 H 5.503104 4.168857 9.340944 0.000000 45 H 11.600620 9.310426 2.267098 10.392824 0.000000 46 H 8.400484 8.022563 4.774044 7.655177 4.295394 47 H 13.147662 11.271160 4.702796 11.667567 2.461274 48 H 10.446547 10.255731 6.322302 9.330612 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729464573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000779 -0.000003168 -0.000002003 2 9 0.000000477 -0.000002408 -0.000000161 3 9 -0.000000311 0.000001290 0.000000619 4 8 -0.000000357 0.000001402 0.000000689 5 7 -0.000000044 -0.000001174 0.000003078 6 7 0.000000102 -0.000000205 -0.000001619 7 7 -0.000000255 0.000000149 0.000003883 8 7 -0.000000022 -0.000001200 0.000005316 9 7 -0.000000401 0.000002803 -0.000001113 10 6 0.000000020 -0.000000023 0.000000304 11 6 0.000000155 -0.000000452 -0.000001542 12 6 0.000000195 -0.000001391 0.000001447 13 6 -0.000000147 0.000000369 0.000000353 14 6 -0.000000041 0.000001016 -0.000002769 15 6 0.000000280 -0.000001067 -0.000001653 16 6 0.000000199 -0.000000864 0.000000139 17 6 -0.000000426 0.000001923 0.000000682 18 6 0.000000293 -0.000001146 -0.000001665 19 6 0.000000110 -0.000000595 0.000000228 20 6 -0.000000485 0.000002266 0.000000756 21 6 0.000000224 -0.000002000 0.000003952 22 6 0.000000689 -0.000002774 -0.000001830 23 6 -0.000000228 0.000000962 0.000000530 24 6 0.000000133 -0.000000304 -0.000001604 25 6 -0.000000430 0.000000123 0.000005275 26 6 0.000000449 -0.000001188 -0.000001922 27 6 -0.000000215 0.000001367 -0.000001112 28 6 0.000000249 -0.000000293 -0.000002065 29 6 -0.000000170 0.000002153 -0.000000795 30 6 -0.000000012 0.000001328 -0.000001379 31 6 -0.000000731 0.000001958 -0.000001040 32 1 0.000000429 -0.000001426 -0.000001957 33 1 0.000000187 -0.000001421 0.000001597 34 1 0.000000464 -0.000002590 0.000001001 35 1 -0.000000254 0.000002005 -0.000002393 36 1 -0.000000113 0.000001478 -0.000002685 37 1 0.000000120 0.000000668 -0.000004017 38 1 -0.000000409 0.000001558 0.000001871 39 1 -0.000000626 0.000002882 0.000000824 40 1 0.000000322 -0.000001591 0.000000061 41 1 -0.000000772 0.000003473 0.000000982 42 1 0.000000426 -0.000003116 0.000003428 43 1 0.000000887 -0.000003722 -0.000002069 44 1 -0.000000582 0.000001017 0.000006200 45 1 0.000000614 -0.000002416 -0.000002440 46 1 -0.000000386 0.000001970 -0.000000727 47 1 0.000000297 -0.000001017 -0.000002185 48 1 -0.000000685 0.000003389 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000061 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= -4.09D-12 DEPred=-3.09D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-9.65677339D-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: 0.28893 0.71107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.523254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550703 2.613045 2 9 0 -3.555460 -0.924298 1.740447 3 9 0 -6.938798 -0.986701 -1.491144 4 8 0 -0.783504 0.306822 -1.221864 5 7 0 -2.203787 2.004645 0.784498 6 7 0 1.569206 -1.036961 0.238663 7 7 0 -1.994672 2.742607 -0.325291 8 7 0 -3.829732 3.466285 0.764828 9 7 0 8.696821 0.780393 -1.731150 10 6 0 -1.506664 -0.179496 -0.116714 11 6 0 -0.867566 -1.537869 0.290941 12 6 0 -1.387739 0.834056 1.046912 13 6 0 -2.976276 -0.397510 -0.489790 14 6 0 -0.783452 -2.491122 -0.903820 15 6 0 0.498720 -1.349545 0.899587 16 6 0 -3.934629 -0.764335 0.453193 17 6 0 -3.420326 -0.237577 -1.803043 18 6 0 2.669098 -0.932662 1.066647 19 6 0 -5.270063 -0.968429 0.152982 20 6 0 -4.752097 -0.433353 -2.158064 21 6 0 -3.306614 2.438572 1.412945 22 6 0 2.416189 -1.173739 2.389661 23 6 0 -5.651863 -0.795509 -1.168839 24 6 0 3.973884 -0.574166 0.479465 25 6 0 -2.993502 3.608022 -0.292565 26 6 0 5.158057 -0.666331 1.223147 27 6 0 4.034264 -0.132067 -0.848429 28 6 0 6.375311 -0.316800 0.660595 29 6 0 5.247074 0.218471 -1.422354 30 6 0 6.420959 0.127779 -0.666392 31 6 0 7.681619 0.489262 -1.256100 32 1 0 -1.519497 -1.969448 1.057596 33 1 0 -0.343407 1.144268 1.131744 34 1 0 -1.718787 0.407346 1.993570 35 1 0 -0.125089 -2.073227 -1.666108 36 1 0 -1.773496 -2.650961 -1.336817 37 1 0 -0.383531 -3.455378 -0.583234 38 1 0 -1.026490 1.241702 -1.341712 39 1 0 -2.695109 0.039279 -2.559140 40 1 0 -5.980300 -1.248900 0.920507 41 1 0 -5.093699 -0.310214 -3.178590 42 1 0 -3.674671 1.985506 2.323014 43 1 0 3.095479 -1.143395 3.228634 44 1 0 -3.115063 4.364808 -1.054134 45 1 0 5.135322 -1.024834 2.246431 46 1 0 3.117404 -0.064940 -1.421951 47 1 0 7.289516 -0.391319 1.238476 48 1 0 5.290746 0.562780 -2.449506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531289 4.239657 6.295503 0.000000 5 N 4.975455 3.364456 6.045413 2.987524 0.000000 6 N 2.561246 5.341371 8.682216 3.078008 4.876964 7 N 5.885787 4.488822 6.301693 2.864231 1.349055 8 N 7.044971 4.506027 5.880883 4.817537 2.186429 9 N 9.345262 12.848204 15.736988 9.505798 11.253912 10 C 3.802583 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351336 2.387160 3.818179 12 C 3.569767 2.876076 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953254 4.138975 6.363687 2.815962 5.007962 15 C 1.744572 4.162242 7.820737 2.981310 4.308989 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260926 9.942679 4.323663 5.696700 19 C 6.536530 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593081 21 C 5.820146 3.387931 5.775724 4.225241 1.341441 22 C 1.715290 6.012012 10.129728 5.047099 5.832911 23 C 7.480434 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642231 11.096851 5.128684 6.701264 25 C 7.009092 4.999086 6.173608 4.079904 2.086752 26 C 4.698521 8.732670 12.401770 6.498250 7.843678 27 C 4.972874 8.058152 11.025042 4.852109 6.793031 28 C 6.073787 10.007764 13.503489 7.428404 8.888497 29 C 6.290303 9.423048 12.245515 6.034557 7.973453 30 C 6.755980 10.316428 13.431507 7.228063 8.945052 31 C 8.189680 11.715349 14.696609 8.467158 10.206943 32 H 2.789427 2.388256 6.068828 3.304396 4.041813 33 H 3.266466 3.868690 7.410785 2.536626 2.078904 34 H 3.217334 2.282699 6.429238 3.350206 2.061176 35 H 4.400420 4.969115 6.902012 2.509083 5.191868 36 H 4.818661 3.953014 5.428989 3.121183 5.134180 37 H 3.891869 4.676215 7.063298 3.836923 5.915731 38 H 5.159589 4.537284 6.320087 0.973348 2.547328 39 H 6.418894 4.489447 4.494679 2.348217 3.909473 40 H 6.953985 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423673 42 H 5.677657 2.969942 5.834067 4.872678 2.128590 43 H 2.451437 6.818922 11.089976 6.079192 6.630700 44 H 7.964962 5.998190 6.591705 4.683114 3.127517 45 H 4.424200 8.706079 12.639433 6.988195 8.073259 46 H 4.904729 7.434136 10.098595 3.923688 6.121003 47 H 6.774717 10.869662 14.500007 8.468431 9.801508 48 H 7.116441 9.900630 12.364509 6.202349 8.288896 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050149 2.253778 0.000000 9 N 7.614843 10.960599 13.052144 0.000000 10 C 3.212867 2.969906 4.411970 10.374917 0.000000 11 C 2.488272 4.469070 5.834428 10.046925 1.555573 12 C 3.591308 2.427730 3.601601 10.460347 1.547726 13 C 4.647682 3.294076 4.151067 11.797865 1.531821 14 C 2.992465 5.403116 6.896006 10.062945 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514757 4.082660 4.243379 12.911664 2.561610 17 C 5.450046 3.619080 4.525502 12.160045 2.551310 18 C 1.380652 6.098839 7.853446 6.862629 4.405064 19 C 6.840149 4.972798 4.702722 14.201486 3.854650 20 C 6.787306 4.587938 4.959963 13.510324 3.842446 21 C 6.101793 2.198885 1.322838 12.518680 3.526182 22 C 2.315789 6.493413 7.948674 7.761833 4.760169 23 C 7.360924 5.157993 5.022163 14.445913 4.320777 24 C 2.460618 6.875483 8.792218 5.387744 5.526988 25 C 6.532716 1.321998 1.355526 12.113161 4.072703 26 C 3.739843 8.073416 9.902975 4.831535 6.815478 27 C 2.842026 6.699663 8.797339 4.832310 5.589234 28 C 4.878043 8.965966 10.884186 3.509087 7.921401 29 C 4.226323 7.747109 9.885367 3.508827 6.890287 30 C 5.071021 8.819099 10.875232 2.595990 7.952595 31 C 6.474973 9.978706 12.060598 1.158044 9.282779 32 H 3.328704 4.933724 5.913551 10.941293 2.140817 33 H 3.035365 2.721086 4.204860 9.489694 2.159667 34 H 3.997076 3.302526 3.914461 11.067863 2.200609 35 H 2.751842 5.337170 7.093661 9.272188 2.809909 36 H 4.032467 5.492056 6.787173 11.025299 2.769114 37 H 3.215189 6.409159 7.848757 10.085250 3.494348 38 H 3.798358 2.055043 4.152643 9.742035 1.936747 39 H 5.212521 3.576126 4.907189 11.445999 2.725016 40 H 7.583196 5.776623 5.184800 15.052149 4.715175 41 H 7.523303 5.202404 5.604472 13.909096 4.717944 42 H 6.401411 3.226317 2.155155 13.074493 3.916601 43 H 3.358685 7.324003 8.676291 7.724989 5.770630 44 H 7.265866 2.101910 2.150981 12.362321 4.910846 45 H 4.092488 8.464288 10.135950 5.635980 7.100354 46 H 2.469693 5.934501 8.094087 5.651556 4.806118 47 H 5.842810 9.922852 11.778927 3.488853 8.902482 48 H 4.861613 7.895647 10.096802 3.487798 7.224796 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548537 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854391 5.829368 20 C 4.723046 4.816337 2.436794 4.643026 6.144894 21 C 4.797909 2.527950 3.431164 6.002968 5.393880 22 C 3.914111 4.506005 6.162179 4.777050 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572440 7.019643 5.312292 3.585315 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159279 6.717862 8.317078 6.569275 4.720264 27 C 5.225168 5.824417 7.024724 5.364568 4.127697 28 C 7.354381 7.857395 9.422424 7.643490 5.971432 29 C 6.588546 7.106122 8.298952 6.631592 5.513343 30 C 7.537471 8.025584 9.413562 7.669325 6.301404 31 C 8.921388 9.363547 10.722142 8.981326 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033282 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766270 3.750233 39 H 3.735007 3.917206 2.133553 3.577352 4.908378 40 H 5.159448 5.044433 3.426071 5.646106 6.479836 41 H 5.604015 5.735710 3.423558 5.339398 6.999064 42 H 4.941997 2.860827 3.752117 6.229911 5.528644 43 H 4.948876 5.363718 7.158857 5.825774 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334178 6.888007 8.583616 6.863378 4.839163 46 H 4.580776 5.215342 6.173530 4.622932 3.727902 47 H 8.291585 8.765443 10.410256 8.612283 6.866437 48 H 7.060282 7.543255 8.550222 6.972183 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185366 6.869809 4.129201 4.805152 22 C 6.652098 7.247073 1.368373 8.007706 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745804 1.475049 9.258110 9.116970 25 C 4.534246 4.153596 7.384464 5.130804 4.785965 26 C 9.125753 9.106608 2.508056 10.487241 10.473683 27 C 8.099212 7.516205 2.484381 9.395362 8.888535 28 C 10.321732 10.101004 3.778912 11.674632 11.479444 29 C 9.422699 8.687735 3.763801 10.700495 10.047367 30 C 10.454068 9.913443 4.266664 11.770856 11.286148 31 C 11.808065 11.139149 5.704594 13.109403 12.500483 32 H 2.765946 3.846528 4.315013 3.985864 4.811420 33 H 4.123114 4.471006 3.659654 5.449165 5.722610 34 H 2.942032 4.210158 4.680635 4.229904 5.209972 35 H 4.551618 3.774513 4.071403 5.567803 4.933601 36 H 3.381419 2.958689 5.335338 4.156489 3.803196 37 H 4.574515 4.589586 4.290075 5.532190 5.540496 38 H 3.962719 2.851587 4.917868 5.012655 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335481 4.693733 7.094897 3.997505 5.204977 43 H 7.567640 8.282149 2.213683 8.914738 9.544901 44 H 5.408496 4.672901 8.125111 5.877463 5.188535 45 H 9.249193 9.498269 2.735442 10.614035 10.840225 46 H 7.330518 6.551103 2.673395 8.581744 7.912436 47 H 11.257764 11.134415 4.655195 12.619604 12.511543 48 H 9.761887 8.771617 4.633867 10.983999 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756584 8.826066 0.000000 24 C 7.934332 2.536681 9.768363 0.000000 25 C 2.091511 7.702229 5.217838 8.162794 0.000000 26 C 9.018154 3.022592 11.072157 1.401365 9.328204 27 C 8.100030 3.766759 9.714107 1.400857 7.980398 28 C 10.094443 4.404391 12.174929 2.421961 10.202323 29 C 9.280806 4.948092 10.948939 2.422024 8.981792 30 C 10.212203 5.203037 12.118496 2.791754 10.044099 31 C 11.474532 6.616789 13.395522 4.229700 11.163032 32 H 4.769769 4.230506 4.838552 5.697218 5.924846 33 H 3.245750 3.817182 6.102058 4.692280 3.888669 34 H 2.642764 4.444630 5.188138 5.971799 4.134688 35 H 6.321313 4.869952 5.694302 4.863358 6.510838 36 H 5.984563 5.798472 4.302633 6.375291 6.461715 37 H 6.875157 4.677864 5.930696 5.330833 7.535785 38 H 3.770888 5.622235 5.057094 5.622971 3.251049 39 H 4.680599 7.217161 3.372270 7.354244 4.238199 40 H 4.581326 8.524382 2.163054 9.986770 5.829426 41 H 5.641959 9.388797 2.141532 9.781212 5.300240 42 H 1.081185 6.861767 4.882250 8.273511 3.152428 43 H 7.557381 1.079922 9.796672 2.941691 8.488257 44 H 3.135850 8.551606 5.751295 8.774882 1.080504 45 H 9.162759 2.726971 11.317244 2.161992 9.694722 46 H 7.454678 4.031070 8.803286 2.146684 7.218680 47 H 10.968897 5.068208 13.169580 3.406310 11.139088 48 H 9.609981 5.890340 11.100710 3.406705 9.085960 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805531 6.152493 8.075695 7.531509 8.391743 33 H 5.792472 4.971330 6.891870 6.215626 7.072708 34 H 7.002665 6.439373 8.235025 7.760634 8.567907 35 H 6.183751 4.662287 7.124169 5.845634 6.978152 36 H 7.651052 6.349285 8.708674 7.584811 8.678707 37 H 6.461501 5.534586 7.555113 6.775323 7.690710 38 H 6.961875 5.267048 7.824628 6.356973 7.560514 39 H 8.745044 6.945528 9.631511 8.025128 9.310909 40 H 11.157687 10.230735 12.393445 11.562703 12.577946 41 H 11.162465 9.422372 12.094527 10.502165 11.793657 42 H 9.287574 8.600573 10.443485 9.836043 10.691560 43 H 2.916127 4.304247 4.246808 5.302427 5.276924 44 H 9.947004 8.448496 10.720305 9.340933 10.442149 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398326 3.329251 0.000000 34 H 9.946593 2.562208 1.782545 0.000000 35 H 8.226734 3.061651 4.269416 4.699612 0.000000 36 H 9.963268 2.502437 4.747916 4.521915 1.777485 37 H 9.003310 2.488117 4.909124 4.831507 1.774753 38 H 8.740976 4.038715 2.567893 3.507069 3.450582 39 H 10.467898 4.300910 4.513771 4.670744 3.444589 40 H 13.942986 4.520701 6.127514 4.696287 6.453959 41 H 12.943875 5.785607 6.577216 6.217408 5.484789 42 H 12.000589 4.678431 3.636499 2.534681 6.707156 43 H 6.618994 5.166602 4.632093 5.206471 5.932549 44 H 11.472968 6.864986 4.778286 5.186482 7.124799 45 H 4.587356 6.825851 5.997000 7.006703 6.639202 46 H 4.600729 5.592510 4.467746 5.939494 3.821857 47 H 2.674336 8.951086 7.786587 9.075107 8.138906 48 H 2.673181 8.067921 6.701281 8.300520 6.074003 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095293 4.632518 2.390030 0.000000 40 H 4.975790 6.201096 5.988403 4.955787 0.000000 41 H 4.460379 6.230057 4.724909 2.501819 4.297649 42 H 6.205293 6.991501 4.582174 5.346286 4.212402 43 H 6.842734 5.655008 6.600558 8.272119 9.365273 44 H 7.148478 8.296886 3.768107 4.599088 6.604734 45 H 7.950831 6.661252 7.481970 9.248865 11.196666 46 H 5.533142 4.945207 4.345758 5.923629 9.468743 47 H 9.688978 8.460658 8.858898 10.691120 13.301300 48 H 7.840263 7.199027 6.449466 8.003747 11.902758 41 42 43 44 45 41 H 0.000000 42 H 6.127937 0.000000 43 H 10.431172 7.512996 0.000000 44 H 5.503104 4.168857 9.340944 0.000000 45 H 11.600621 9.310424 2.267099 10.392825 0.000000 46 H 8.400486 8.022554 4.774043 7.655168 4.295394 47 H 13.147664 11.271155 4.702797 11.667565 2.461274 48 H 10.446549 10.255721 6.322302 9.330601 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730399102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3183 2929. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 -0.000003164 -0.000001949 2 9 0.000000486 -0.000002422 -0.000000146 3 9 -0.000000296 0.000001271 0.000000607 4 8 -0.000000334 0.000001420 0.000000685 5 7 0.000000019 -0.000001138 0.000003072 6 7 0.000000179 -0.000000223 -0.000001564 7 7 -0.000000246 0.000000245 0.000003978 8 7 -0.000000104 -0.000001248 0.000005278 9 7 -0.000000484 0.000002733 -0.000001093 10 6 -0.000000009 0.000000007 0.000000267 11 6 0.000000167 -0.000000463 -0.000001567 12 6 0.000000185 -0.000001385 0.000001456 13 6 -0.000000107 0.000000361 0.000000357 14 6 -0.000000038 0.000001020 -0.000002754 15 6 0.000000316 -0.000001057 -0.000001667 16 6 0.000000183 -0.000000868 0.000000145 17 6 -0.000000437 0.000001938 0.000000663 18 6 0.000000320 -0.000001131 -0.000001704 19 6 0.000000106 -0.000000615 0.000000221 20 6 -0.000000496 0.000002262 0.000000755 21 6 0.000000179 -0.000002033 0.000003912 22 6 0.000000684 -0.000002733 -0.000001928 23 6 -0.000000226 0.000000973 0.000000533 24 6 0.000000154 -0.000000302 -0.000001574 25 6 -0.000000347 0.000000100 0.000005251 26 6 0.000000314 -0.000001140 -0.000001967 27 6 -0.000000236 0.000001312 -0.000001018 28 6 0.000000185 -0.000000378 -0.000001783 29 6 -0.000000440 0.000002118 -0.000000956 30 6 -0.000000178 0.000001267 -0.000001314 31 6 -0.000000250 0.000002134 -0.000001241 32 1 0.000000413 -0.000001433 -0.000001933 33 1 0.000000188 -0.000001428 0.000001592 34 1 0.000000460 -0.000002598 0.000001029 35 1 -0.000000256 0.000002007 -0.000002395 36 1 -0.000000128 0.000001478 -0.000002690 37 1 0.000000118 0.000000665 -0.000004019 38 1 -0.000000420 0.000001543 0.000001880 39 1 -0.000000635 0.000002903 0.000000823 40 1 0.000000323 -0.000001603 0.000000058 41 1 -0.000000766 0.000003477 0.000000987 42 1 0.000000412 -0.000003139 0.000003434 43 1 0.000000877 -0.000003728 -0.000002064 44 1 -0.000000588 0.000001032 0.000006210 45 1 0.000000632 -0.000002380 -0.000002436 46 1 -0.000000343 0.000001958 -0.000000736 47 1 0.000000349 -0.000000993 -0.000002174 48 1 -0.000000646 0.000003378 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000024 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= -2.59D-11 DEPred=-5.52D-12 R= 4.69D+00 Trust test= 4.69D+00 RLast= 9.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.04021271D-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= 1.49095347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 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A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13833 -0.00000 0.00000 -0.00000 -0.00000 -3.13833 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90006 -0.00000 0.00000 -0.00000 -0.00000 -2.90006 D6 -0.82120 0.00000 0.00000 -0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 0.00000 -0.00000 -0.00000 1.30089 D8 3.02895 -0.00000 0.00000 -0.00000 -0.00000 3.02895 D9 0.01403 -0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 0.00000 -0.00000 -0.00000 -1.01990 D11 1.05743 -0.00000 0.00000 -0.00000 -0.00000 1.05743 D12 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12680 D13 1.96644 -0.00000 0.00000 -0.00000 -0.00000 1.96643 D14 -2.23941 -0.00000 0.00000 -0.00001 -0.00001 -2.23942 D15 -0.17005 -0.00000 0.00000 -0.00001 -0.00001 -0.17006 D16 -0.01984 0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00000 0.00000 -3.01906 D19 0.12971 -0.00000 0.00000 0.00000 0.00000 0.12971 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92874 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D31 1.22458 -0.00000 0.00000 -0.00000 -0.00000 1.22457 D32 -3.00909 -0.00000 0.00000 -0.00000 -0.00000 -3.00910 D33 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84151 -0.00000 0.00000 -0.00000 -0.00000 -0.84151 D35 1.20801 -0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16520 -0.00000 0.00000 -0.00000 -0.00000 1.16520 D37 -2.96467 -0.00000 0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91515 -0.00000 0.00000 -0.00000 -0.00000 -0.91516 D39 1.29056 -0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 0.00000 0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85338 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25941 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-2.25667 -0.00000 0.00000 -0.00000 -0.00000 -2.25667 D66 0.88162 -0.00000 0.00000 -0.00000 -0.00000 0.88162 D67 -0.17298 -0.00000 0.00000 -0.00000 -0.00000 -0.17298 D68 2.96531 -0.00000 0.00000 -0.00000 -0.00000 2.96531 D69 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 0.00000 0.00000 -0.00000 -0.00000 -0.00400 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 -0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95715 0.00000 0.00000 0.00002 0.00002 -2.95713 D90 0.18452 0.00000 0.00000 0.00002 0.00002 0.18453 D91 0.19261 0.00000 0.00000 0.00002 0.00002 0.19262 D92 -2.94892 0.00000 0.00000 0.00002 0.00002 -2.94890 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 -0.00000 0.00000 0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12436 -0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.711281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550689 2.613050 2 9 0 -3.555463 -0.924300 1.740446 3 9 0 -6.938792 -0.986713 -1.491154 4 8 0 -0.783502 0.306828 -1.221858 5 7 0 -2.203795 2.004648 0.784501 6 7 0 1.569207 -1.036957 0.238666 7 7 0 -1.994677 2.742611 -0.325287 8 7 0 -3.829746 3.466281 0.764823 9 7 0 8.696826 0.780375 -1.731159 10 6 0 -1.506664 -0.179492 -0.116710 11 6 0 -0.867565 -1.537864 0.290947 12 6 0 -1.387745 0.834061 1.046917 13 6 0 -2.976275 -0.397509 -0.489789 14 6 0 -0.783450 -2.491117 -0.903812 15 6 0 0.498722 -1.349537 0.899591 16 6 0 -3.934629 -0.764337 0.453191 17 6 0 -3.420322 -0.237577 -1.803043 18 6 0 2.669100 -0.932656 1.066649 19 6 0 -5.270062 -0.968435 0.152976 20 6 0 -4.752092 -0.433357 -2.158068 21 6 0 -3.306627 2.438570 1.412942 22 6 0 2.416192 -1.173726 2.389663 23 6 0 -5.651859 -0.795517 -1.168846 24 6 0 3.973887 -0.574164 0.479464 25 6 0 -2.993511 3.608023 -0.292565 26 6 0 5.158062 -0.666348 1.223140 27 6 0 4.034264 -0.132053 -0.848426 28 6 0 6.375316 -0.316822 0.660586 29 6 0 5.247075 0.218481 -1.422353 30 6 0 6.420962 0.127771 -0.666397 31 6 0 7.681623 0.489248 -1.256107 32 1 0 -1.519495 -1.969442 1.057603 33 1 0 -0.343414 1.144275 1.131751 34 1 0 -1.718794 0.407349 1.993574 35 1 0 -0.125090 -2.073223 -1.666103 36 1 0 -1.773495 -2.650960 -1.336808 37 1 0 -0.383527 -3.455372 -0.583226 38 1 0 -1.026490 1.241708 -1.341706 39 1 0 -2.695104 0.039282 -2.559139 40 1 0 -5.980300 -1.248910 0.920499 41 1 0 -5.093691 -0.310219 -3.178595 42 1 0 -3.674687 1.985501 2.323009 43 1 0 3.095482 -1.143379 3.228636 44 1 0 -3.115071 4.364809 -1.054134 45 1 0 5.135328 -1.024863 2.246419 46 1 0 3.117402 -0.064911 -1.421942 47 1 0 7.289524 -0.391355 1.238461 48 1 0 5.290745 0.562800 -2.449501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531285 4.239656 6.295503 0.000000 5 N 4.975453 3.364457 6.045415 2.987524 0.000000 6 N 2.561247 5.341375 8.682215 3.078008 4.876971 7 N 5.885784 4.488824 6.301697 2.864232 1.349055 8 N 7.044972 4.506025 5.880880 4.817535 2.186430 9 N 9.345262 12.848211 15.736986 9.505801 11.253929 10 C 3.802582 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114853 6.351334 2.387160 3.818179 12 C 3.569765 2.876076 6.369548 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826817 14 C 3.953255 4.138970 6.363681 2.815964 5.007962 15 C 1.744572 4.162245 7.820736 2.981307 4.308991 16 C 5.225166 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260931 9.942679 4.323662 5.696707 19 C 6.536534 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820148 3.387930 5.775722 4.225240 1.341441 22 C 1.715290 6.012018 10.129730 5.047095 5.832914 23 C 7.480436 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642236 11.096850 5.128683 6.701274 25 C 7.009090 4.999087 6.173610 4.079903 2.086752 26 C 4.698521 8.732678 12.401770 6.498251 7.843696 27 C 4.972874 8.058155 11.025040 4.852107 6.793035 28 C 6.073786 10.007772 13.503489 7.428406 8.888516 29 C 6.290302 9.423052 12.245512 6.034556 7.973459 30 C 6.755979 10.316434 13.431505 7.228064 8.945066 31 C 8.189680 11.715355 14.696607 8.467160 10.206959 32 H 2.789428 2.388255 6.068830 3.304396 4.041812 33 H 3.266463 3.868691 7.410786 2.536626 2.078904 34 H 3.217336 2.282699 6.429239 3.350206 2.061176 35 H 4.400422 4.969110 6.902003 2.509084 5.191869 36 H 4.818662 3.953006 5.428981 3.121187 5.134179 37 H 3.891871 4.676212 7.063293 3.836924 5.915731 38 H 5.159585 4.537284 6.320087 0.973348 2.547328 39 H 6.418893 4.489447 4.494679 2.348217 3.909473 40 H 6.953990 2.580217 2.608357 5.832385 4.986594 41 H 8.325985 5.190396 2.590270 4.773604 5.423674 42 H 5.677660 2.969938 5.834062 4.872676 2.128590 43 H 2.451437 6.818928 11.089978 6.079187 6.630702 44 H 7.964960 5.998190 6.591708 4.683113 3.127517 45 H 4.424200 8.706088 12.639434 6.988197 8.073281 46 H 4.904729 7.434136 10.098591 3.923682 6.120997 47 H 6.774717 10.869671 14.500007 8.468434 9.801531 48 H 7.116441 9.900632 12.364505 6.202347 8.288897 6 7 8 9 10 6 N 0.000000 7 N 5.225366 0.000000 8 N 7.050155 2.253778 0.000000 9 N 7.614844 10.960615 13.052165 0.000000 10 C 3.212869 2.969907 4.411968 10.374921 0.000000 11 C 2.488272 4.469070 5.834427 10.046925 1.555573 12 C 3.591315 2.427730 3.601601 10.460361 1.547727 13 C 4.647682 3.294078 4.151064 11.797868 1.531821 14 C 2.992464 5.403117 6.896003 10.062942 2.546799 15 C 1.296329 4.946013 6.476565 8.869401 2.534452 16 C 5.514758 4.082662 4.243376 12.911668 2.561610 17 C 5.450045 3.619082 4.525498 12.160043 2.551310 18 C 1.380652 6.098843 7.853454 6.862629 4.405066 19 C 6.840150 4.972801 4.702720 14.201488 3.854650 20 C 6.787303 4.587941 4.959959 13.510321 3.842446 21 C 6.101801 2.198885 1.322838 12.518700 3.526180 22 C 2.315789 6.493413 7.948680 7.761833 4.760169 23 C 7.360922 5.157996 5.022160 14.445912 4.320777 24 C 2.460618 6.875491 8.792230 5.387744 5.526991 25 C 6.532721 1.321998 1.355526 12.113179 4.072702 26 C 3.739842 8.073432 9.902998 4.831535 6.815483 27 C 2.842028 6.699664 8.797342 4.832310 5.589235 28 C 4.878042 8.965983 10.884210 3.509087 7.921405 29 C 4.226324 7.747112 9.885374 3.508827 6.890288 30 C 5.071021 8.819111 10.875250 2.595990 7.952599 31 C 6.474973 9.978720 12.060618 1.158044 9.282783 32 H 3.328704 4.933723 5.913549 10.941293 2.140817 33 H 3.035374 2.721086 4.204861 9.489711 2.159667 34 H 3.997084 3.302526 3.914461 11.067878 2.200609 35 H 2.751842 5.337172 7.093658 9.272186 2.809908 36 H 4.032466 5.492059 6.787169 11.025297 2.769114 37 H 3.215185 6.409160 7.848754 10.085242 3.494348 38 H 3.798359 2.055044 4.152642 9.742041 1.936747 39 H 5.212519 3.576127 4.907185 11.445996 2.725016 40 H 7.583197 5.776626 5.184798 15.052153 4.715175 41 H 7.523300 5.202406 5.604467 13.909091 4.717944 42 H 6.401419 3.226317 2.155155 13.074515 3.916598 43 H 3.358685 7.324002 8.676296 7.724988 5.770630 44 H 7.265870 2.101910 2.150981 12.362339 4.910845 45 H 4.092486 8.464308 10.135978 5.635981 7.100359 46 H 2.469696 5.934491 8.094080 5.651556 4.806116 47 H 5.842809 9.922874 11.778958 3.488853 8.902488 48 H 4.861615 7.895646 10.096803 3.487799 7.224796 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059917 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494033 17 C 3.548536 3.660881 1.395490 3.583316 4.888721 18 C 3.670965 4.424892 5.880403 4.269851 2.216357 19 C 4.441314 4.372701 2.449605 4.854385 5.829369 20 C 4.723046 4.816338 2.436794 4.643022 6.144893 21 C 4.797908 2.527950 3.431160 6.002965 5.393882 22 C 3.914111 4.506008 6.162180 4.777050 2.434731 23 C 5.056832 5.074229 2.788956 5.162045 6.512681 24 C 4.940031 5.572449 7.019644 5.312289 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180156 26 C 6.159277 6.717877 8.317081 6.569268 4.720263 27 C 5.225170 5.824421 7.024724 5.364571 4.127698 28 C 7.354379 7.857410 9.422427 7.643484 5.971431 29 C 6.588547 7.106128 8.298951 6.631594 5.513344 30 C 7.537471 8.025596 9.413563 7.669322 6.301404 31 C 8.921388 9.363560 10.722144 8.981323 7.721544 32 H 1.095004 2.806617 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721651 1.089879 2.897611 4.203668 3.033286 35 H 2.160537 4.172178 3.510126 1.090486 2.737818 36 H 2.170087 4.239849 2.691127 1.092347 3.443567 37 H 2.162247 4.697345 4.010187 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766272 3.750232 39 H 3.735007 3.917206 2.133553 3.577352 4.908377 40 H 5.159447 5.044434 3.426071 5.646099 6.479837 41 H 5.604015 5.735710 3.423558 5.339394 6.999062 42 H 4.941995 2.860827 3.752112 6.229907 5.528647 43 H 4.948876 5.363720 7.158858 5.825774 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334174 6.888025 8.583619 6.863367 4.839161 46 H 4.580779 5.215340 6.173527 4.622941 3.727904 47 H 8.291583 8.765462 10.410260 8.612273 6.866435 48 H 7.060284 7.543258 8.550221 6.972189 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767520 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106922 2.428071 0.000000 21 C 3.402076 4.185362 6.869818 4.129198 4.805148 22 C 6.652101 7.247072 1.368373 8.007710 8.521402 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910845 7.745802 1.475049 9.258112 9.116968 25 C 4.534246 4.153595 7.384470 5.130805 4.785965 26 C 9.125758 9.106608 2.508055 10.487244 10.473681 27 C 8.099213 7.516201 2.484381 9.395362 8.888532 28 C 10.321737 10.101004 3.778912 11.674635 11.479442 29 C 9.422700 8.687732 3.763801 10.700495 10.047363 30 C 10.454071 9.913441 4.266664 11.770858 11.286146 31 C 11.808069 11.139147 5.704594 13.109405 12.500480 32 H 2.765947 3.846530 4.315013 3.985865 4.811422 33 H 4.123114 4.471006 3.659662 5.449165 5.722610 34 H 2.942033 4.210158 4.680643 4.229904 5.209973 35 H 4.551612 3.774507 4.071403 5.567795 4.933593 36 H 3.381411 2.958688 5.335337 4.156481 3.803192 37 H 4.574511 4.589584 4.290072 5.532185 5.540493 38 H 3.962719 2.851587 4.917867 5.012655 4.165621 39 H 3.355049 1.083638 6.547189 3.873173 2.148358 40 H 2.153592 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400548 1.083203 42 H 3.335476 4.693728 7.094908 3.997500 5.204971 43 H 7.567644 8.282148 2.213683 8.914742 9.544901 44 H 5.408497 4.672901 8.125115 5.877465 5.188536 45 H 9.249198 9.498269 2.735442 10.614040 10.840224 46 H 7.330516 6.551098 2.673395 8.581741 7.912431 47 H 11.257769 11.134415 4.655195 12.619608 12.511542 48 H 9.761887 8.771613 4.633867 10.983998 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756581 8.826068 0.000000 24 C 7.934345 2.536681 9.768362 0.000000 25 C 2.091511 7.702231 5.217839 8.162803 0.000000 26 C 9.018176 3.022592 11.072157 1.401365 9.328223 27 C 8.100035 3.766758 9.714105 1.400857 7.980399 28 C 10.094466 4.404391 12.174930 2.421961 10.202344 29 C 9.280814 4.948091 10.948936 2.422024 8.981796 30 C 10.212220 5.203036 12.118495 2.791754 10.044113 31 C 11.474551 6.616789 13.395521 4.229700 11.163049 32 H 4.769767 4.230506 4.838554 5.697218 5.924845 33 H 3.245751 3.817184 6.102059 4.692291 3.888669 34 H 2.642764 4.444636 5.188139 5.971810 4.134688 35 H 6.321311 4.869953 5.694293 4.863357 6.510837 36 H 5.984558 5.798472 4.302626 6.375290 6.461714 37 H 6.875155 4.677863 5.930691 5.330828 7.535785 38 H 3.770887 5.622232 5.057094 5.622972 3.251048 39 H 4.680595 7.217159 3.372270 7.354241 4.238198 40 H 4.581324 8.524386 2.163054 9.986772 5.829427 41 H 5.641955 9.388796 2.141532 9.781208 5.300240 42 H 1.081185 6.861776 4.882245 8.273525 3.152428 43 H 7.557387 1.079922 9.796674 2.941691 8.488257 44 H 3.135850 8.551607 5.751297 8.774890 1.080504 45 H 9.162786 2.726973 11.317245 2.161991 9.694746 46 H 7.454672 4.031068 8.803283 2.146684 7.218670 47 H 10.968925 5.068208 13.169581 3.406310 11.139114 48 H 9.609983 5.890339 11.100706 3.406705 9.085959 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152494 8.075693 7.531511 8.391742 33 H 5.792491 4.971336 6.891889 6.215634 7.072723 34 H 7.002681 6.439378 8.235041 7.760641 8.567919 35 H 6.183746 4.662291 7.124163 5.845637 6.978151 36 H 7.651046 6.349289 8.708668 7.584814 8.678705 37 H 6.461488 5.534588 7.555100 6.775324 7.690703 38 H 6.961882 5.267046 7.824636 6.356974 7.560519 39 H 8.745042 6.945523 9.631509 8.025123 9.310906 40 H 11.157691 10.230736 12.393449 11.562704 12.577949 41 H 11.162461 9.422367 12.094523 10.502159 11.793652 42 H 9.287598 8.600579 10.443510 9.836052 10.691578 43 H 2.916129 4.304245 4.246809 5.302424 5.276923 44 H 9.947022 8.448495 10.720325 9.340937 10.442163 45 H 1.084505 3.404044 2.133954 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398342 3.329249 0.000000 34 H 9.946606 2.562206 1.782545 0.000000 35 H 8.226732 3.061651 4.269419 4.699614 0.000000 36 H 9.963266 2.502436 4.747918 4.521913 1.777485 37 H 9.003302 2.488118 4.909125 4.831507 1.774753 38 H 8.740982 4.038715 2.567893 3.507069 3.450583 39 H 10.467895 4.300912 4.513771 4.670745 3.444585 40 H 13.942989 4.520702 6.127515 4.696288 6.453951 41 H 12.943870 5.785609 6.577216 6.217409 5.484781 42 H 12.000609 4.678427 3.636501 2.534681 6.707152 43 H 6.618994 5.166603 4.632094 5.206476 5.932551 44 H 11.472984 6.864986 4.778286 5.186482 7.124798 45 H 4.587357 6.825847 5.997021 7.006722 6.639193 46 H 4.600729 5.592513 4.467743 5.939493 3.821869 47 H 2.674336 8.951083 7.786609 9.075126 8.138898 48 H 2.673181 8.067924 6.701285 8.300525 6.074010 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963698 4.801172 0.000000 39 H 3.095296 4.632518 2.390030 0.000000 40 H 4.975780 6.201091 5.988404 4.955788 0.000000 41 H 4.460376 6.230054 4.724909 2.501819 4.297649 42 H 6.205285 6.991497 4.582173 5.346281 4.212398 43 H 6.842735 5.655008 6.600554 8.272117 9.365279 44 H 7.148479 8.296886 3.768107 4.599087 6.604737 45 H 7.950820 6.661234 7.481978 9.248863 11.196671 46 H 5.533152 4.945218 4.345749 5.923623 9.468742 47 H 9.688970 8.460642 8.858908 10.691118 13.301305 48 H 7.840269 7.199032 6.449464 8.003741 11.902758 41 42 43 44 45 41 H 0.000000 42 H 6.127932 0.000000 43 H 10.431171 7.513005 0.000000 44 H 5.503104 4.168857 9.340943 0.000000 45 H 11.600618 9.310452 2.267105 10.392848 0.000000 46 H 8.400480 8.022551 4.774039 7.655157 4.295394 47 H 13.147661 11.271185 4.702799 11.667591 2.461274 48 H 10.446543 10.255725 6.322299 9.330598 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728189323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000705 -0.000003123 -0.000001961 2 9 0.000000464 -0.000002415 -0.000000164 3 9 -0.000000298 0.000001291 0.000000626 4 8 -0.000000351 0.000001397 0.000000680 5 7 -0.000000073 -0.000001159 0.000002953 6 7 0.000000156 -0.000000195 -0.000001527 7 7 -0.000000152 0.000000255 0.000003882 8 7 0.000000008 -0.000001181 0.000005318 9 7 -0.000000434 0.000002789 -0.000001097 10 6 0.000000074 -0.000000017 0.000000313 11 6 0.000000119 -0.000000434 -0.000001539 12 6 0.000000221 -0.000001378 0.000001445 13 6 -0.000000143 0.000000396 0.000000297 14 6 -0.000000036 0.000000980 -0.000002795 15 6 0.000000408 -0.000001067 -0.000001698 16 6 0.000000159 -0.000000894 0.000000253 17 6 -0.000000465 0.000001933 0.000000627 18 6 0.000000156 -0.000001096 -0.000001794 19 6 0.000000094 -0.000000601 0.000000195 20 6 -0.000000519 0.000002255 0.000000797 21 6 0.000000154 -0.000002022 0.000004010 22 6 0.000000760 -0.000002832 -0.000001824 23 6 -0.000000190 0.000000973 0.000000476 24 6 0.000000189 -0.000000301 -0.000001585 25 6 -0.000000447 -0.000000009 0.000005298 26 6 0.000000402 -0.000001146 -0.000001954 27 6 -0.000000257 0.000001309 -0.000001068 28 6 0.000000181 -0.000000321 -0.000001885 29 6 -0.000000258 0.000002107 -0.000000852 30 6 -0.000000060 0.000001323 -0.000001376 31 6 -0.000000549 0.000002006 -0.000001136 32 1 0.000000410 -0.000001432 -0.000001942 33 1 0.000000199 -0.000001422 0.000001608 34 1 0.000000444 -0.000002611 0.000001010 35 1 -0.000000250 0.000002018 -0.000002387 36 1 -0.000000115 0.000001477 -0.000002684 37 1 0.000000120 0.000000680 -0.000004017 38 1 -0.000000413 0.000001569 0.000001882 39 1 -0.000000610 0.000002889 0.000000842 40 1 0.000000327 -0.000001596 0.000000068 41 1 -0.000000764 0.000003479 0.000000999 42 1 0.000000395 -0.000003131 0.000003441 43 1 0.000000883 -0.000003726 -0.000002073 44 1 -0.000000574 0.000001017 0.000006204 45 1 0.000000619 -0.000002366 -0.000002447 46 1 -0.000000357 0.000001940 -0.000000730 47 1 0.000000326 -0.000000975 -0.000002187 48 1 -0.000000659 0.000003366 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001706 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 0.000000030 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= -2.91D-11 DEPred=-2.71D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.13243368D-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= 1.49095347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 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0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.205863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550698 2.613047 2 9 0 -3.555461 -0.924300 1.740447 3 9 0 -6.938797 -0.986704 -1.491145 4 8 0 -0.783504 0.306822 -1.221864 5 7 0 -2.203789 2.004645 0.784497 6 7 0 1.569206 -1.036960 0.238664 7 7 0 -1.994673 2.742606 -0.325293 8 7 0 -3.829732 3.466287 0.764827 9 7 0 8.696822 0.780390 -1.731152 10 6 0 -1.506664 -0.179496 -0.116714 11 6 0 -0.867566 -1.537869 0.290942 12 6 0 -1.387741 0.834057 1.046912 13 6 0 -2.976276 -0.397510 -0.489790 14 6 0 -0.783451 -2.491121 -0.903818 15 6 0 0.498721 -1.349543 0.899588 16 6 0 -3.934629 -0.764337 0.453193 17 6 0 -3.420326 -0.237578 -1.803043 18 6 0 2.669098 -0.932661 1.066648 19 6 0 -5.270063 -0.968431 0.152981 20 6 0 -4.752097 -0.433354 -2.158065 21 6 0 -3.306615 2.438574 1.412945 22 6 0 2.416189 -1.173735 2.389662 23 6 0 -5.651863 -0.795511 -1.168840 24 6 0 3.973885 -0.574165 0.479465 25 6 0 -2.993503 3.608022 -0.292566 26 6 0 5.158058 -0.666338 1.223144 27 6 0 4.034263 -0.132061 -0.848427 28 6 0 6.375312 -0.316808 0.660592 29 6 0 5.247074 0.218477 -1.422352 30 6 0 6.420960 0.127778 -0.666393 31 6 0 7.681620 0.489260 -1.256101 32 1 0 -1.519497 -1.969448 1.057597 33 1 0 -0.343409 1.144269 1.131745 34 1 0 -1.718790 0.407346 1.993570 35 1 0 -0.125088 -2.073226 -1.666106 36 1 0 -1.773494 -2.650962 -1.336815 37 1 0 -0.383529 -3.455377 -0.583232 38 1 0 -1.026490 1.241702 -1.341711 39 1 0 -2.695109 0.039279 -2.559140 40 1 0 -5.980300 -1.248903 0.920506 41 1 0 -5.093699 -0.310215 -3.178591 42 1 0 -3.674672 1.985508 2.323014 43 1 0 3.095479 -1.143389 3.228635 44 1 0 -3.115064 4.364808 -1.054136 45 1 0 5.135324 -1.024846 2.246426 46 1 0 3.117403 -0.064927 -1.421947 47 1 0 7.289518 -0.391332 1.238471 48 1 0 5.290745 0.562791 -2.449502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531288 4.239657 6.295503 0.000000 5 N 4.975453 3.364458 6.045413 2.987523 0.000000 6 N 2.561246 5.341372 8.682216 3.078008 4.876965 7 N 5.885785 4.488824 6.301692 2.864230 1.349055 8 N 7.044970 4.506030 5.880886 4.817537 2.186429 9 N 9.345262 12.848206 15.736988 9.505799 11.253915 10 C 3.802583 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351336 2.387160 3.818179 12 C 3.569765 2.876077 6.369547 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953255 4.138974 6.363687 2.815962 5.007962 15 C 1.744572 4.162242 7.820737 2.981309 4.308989 16 C 5.225163 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260927 9.942679 4.323663 5.696701 19 C 6.536530 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593079 21 C 5.820145 3.387935 5.775726 4.225242 1.341441 22 C 1.715290 6.012013 10.129729 5.047098 5.832911 23 C 7.480434 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642232 11.096851 5.128684 6.701266 25 C 7.009090 4.999088 6.173609 4.079904 2.086751 26 C 4.698521 8.732672 12.401771 6.498251 7.843683 27 C 4.972874 8.058153 11.025042 4.852108 6.793030 28 C 6.073787 10.007766 13.503490 7.428405 8.888503 29 C 6.290303 9.423049 12.245515 6.034556 7.973452 30 C 6.755980 10.316429 13.431507 7.228063 8.945055 31 C 8.189680 11.715350 14.696609 8.467159 10.206946 32 H 2.789428 2.388256 6.068829 3.304396 4.041813 33 H 3.266464 3.868691 7.410785 2.536626 2.078904 34 H 3.217334 2.282699 6.429237 3.350206 2.061176 35 H 4.400420 4.969114 6.902012 2.509082 5.191868 36 H 4.818662 3.953013 5.428989 3.121183 5.134180 37 H 3.891870 4.676215 7.063299 3.836922 5.915731 38 H 5.159587 4.537285 6.320087 0.973348 2.547327 39 H 6.418894 4.489447 4.494679 2.348216 3.909471 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423672 42 H 5.677656 2.969946 5.834069 4.872679 2.128591 43 H 2.451437 6.818923 11.089976 6.079190 6.630699 44 H 7.964960 5.998192 6.591706 4.683113 3.127516 45 H 4.424200 8.706082 12.639434 6.988197 8.073267 46 H 4.904729 7.434135 10.098595 3.923685 6.120997 47 H 6.774717 10.869665 14.500008 8.468433 9.801515 48 H 7.116441 9.900630 12.364509 6.202347 8.288892 6 7 8 9 10 6 N 0.000000 7 N 5.225362 0.000000 8 N 7.050150 2.253778 0.000000 9 N 7.614844 10.960602 13.052146 0.000000 10 C 3.212867 2.969905 4.411971 10.374918 0.000000 11 C 2.488272 4.469069 5.834429 10.046925 1.555573 12 C 3.591309 2.427730 3.601601 10.460350 1.547726 13 C 4.647682 3.294076 4.151069 11.797866 1.531821 14 C 2.992464 5.403115 6.896007 10.062944 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514757 4.082660 4.243382 12.911665 2.561610 17 C 5.450047 3.619078 4.525503 12.160045 2.551310 18 C 1.380651 6.098840 7.853447 6.862629 4.405064 19 C 6.840150 4.972798 4.702726 14.201487 3.854650 20 C 6.787306 4.587936 4.959965 13.510324 3.842446 21 C 6.101795 2.198885 1.322839 12.518682 3.526183 22 C 2.315789 6.493413 7.948674 7.761833 4.760169 23 C 7.360924 5.157992 5.022166 14.445913 4.320777 24 C 2.460618 6.875484 8.792219 5.387744 5.526989 25 C 6.532716 1.321998 1.355525 12.113164 4.072703 26 C 3.739843 8.073421 9.902980 4.831535 6.815480 27 C 2.842027 6.699661 8.797336 4.832310 5.589234 28 C 4.878043 8.965971 10.884190 3.509087 7.921402 29 C 4.226323 7.747107 9.885364 3.508827 6.890287 30 C 5.071021 8.819102 10.875234 2.595990 7.952596 31 C 6.474973 9.978708 12.060600 1.158044 9.282780 32 H 3.328704 4.933723 5.913553 10.941293 2.140817 33 H 3.035367 2.721087 4.204859 9.489698 2.159667 34 H 3.997078 3.302526 3.914461 11.067867 2.200609 35 H 2.751841 5.337169 7.093661 9.272187 2.809908 36 H 4.032466 5.492056 6.787175 11.025298 2.769114 37 H 3.215187 6.409158 7.848758 10.085247 3.494348 38 H 3.798358 2.055042 4.152643 9.742036 1.936747 39 H 5.212521 3.576123 4.907189 11.445999 2.725015 40 H 7.583197 5.776624 5.184804 15.052150 4.715175 41 H 7.523303 5.202402 5.604473 13.909096 4.717944 42 H 6.401413 3.226317 2.155155 13.074495 3.916602 43 H 3.358685 7.324002 8.676290 7.724988 5.770630 44 H 7.265866 2.101910 2.150981 12.362323 4.910846 45 H 4.092487 8.464295 10.135958 5.635980 7.100356 46 H 2.469694 5.934494 8.094080 5.651556 4.806117 47 H 5.842810 9.922860 11.778934 3.488853 8.902484 48 H 4.861614 7.895643 10.096797 3.487798 7.224795 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507533 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548537 3.660880 1.395490 3.583319 4.888722 18 C 3.670965 4.424886 5.880403 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854390 5.829369 20 C 4.723047 4.816337 2.436794 4.643027 6.144894 21 C 4.797910 2.527950 3.431165 6.002969 5.393880 22 C 3.914111 4.506005 6.162179 4.777050 2.434731 23 C 5.056833 5.074228 2.788956 5.162051 6.512682 24 C 4.940031 5.572442 7.019644 5.312290 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159279 6.717866 8.317080 6.569272 4.720264 27 C 5.225169 5.824416 7.024724 5.364569 4.127697 28 C 7.354380 7.857399 9.422425 7.643487 5.971431 29 C 6.588546 7.106122 8.298952 6.631593 5.513343 30 C 7.537471 8.025587 9.413563 7.669324 6.301404 31 C 8.921388 9.363549 10.722143 8.981325 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033283 35 H 2.160537 4.172176 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750232 39 H 3.735007 3.917205 2.133553 3.577353 4.908378 40 H 5.159448 5.044433 3.426071 5.646105 6.479836 41 H 5.604016 5.735709 3.423558 5.339399 6.999064 42 H 4.941998 2.860827 3.752119 6.229913 5.528645 43 H 4.948876 5.363717 7.158857 5.825774 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037775 45 H 6.334176 6.888013 8.583617 6.863373 4.839162 46 H 4.580777 5.215338 6.173528 4.622936 3.727903 47 H 8.291585 8.765449 10.410258 8.612279 6.866436 48 H 7.060283 7.543253 8.550222 6.972185 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383896 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402082 4.185366 6.869810 4.129203 4.805153 22 C 6.652098 7.247073 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745804 1.475049 9.258111 9.116970 25 C 4.534247 4.153595 7.384465 5.130805 4.785965 26 C 9.125754 9.106609 2.508056 10.487242 10.473683 27 C 8.099212 7.516204 2.484381 9.395362 8.888535 28 C 10.321734 10.101005 3.778912 11.674633 11.479444 29 C 9.422699 8.687734 3.763801 10.700495 10.047366 30 C 10.454069 9.913444 4.266664 11.770857 11.286149 31 C 11.808066 11.139149 5.704594 13.109404 12.500483 32 H 2.765946 3.846529 4.315013 3.985864 4.811420 33 H 4.123114 4.471006 3.659655 5.449165 5.722610 34 H 2.942031 4.210157 4.680637 4.229903 5.209971 35 H 4.551618 3.774513 4.071402 5.567802 4.933601 36 H 3.381418 2.958690 5.335337 4.156489 3.803197 37 H 4.574515 4.589587 4.290074 5.532190 5.540497 38 H 3.962720 2.851587 4.917867 5.012655 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400547 1.083203 42 H 3.335484 4.693735 7.094899 3.997508 5.204979 43 H 7.567640 8.282149 2.213683 8.914738 9.544901 44 H 5.408498 4.672900 8.125111 5.877465 5.188535 45 H 9.249194 9.498270 2.735442 10.614037 10.840225 46 H 7.330517 6.551102 2.673395 8.581743 7.912435 47 H 11.257765 11.134416 4.655195 12.619605 12.511543 48 H 9.761887 8.771616 4.633866 10.983999 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756586 8.826066 0.000000 24 C 7.934334 2.536681 9.768363 0.000000 25 C 2.091511 7.702228 5.217839 8.162795 0.000000 26 C 9.018159 3.022592 11.072157 1.401365 9.328209 27 C 8.100028 3.766759 9.714107 1.400857 7.980395 28 C 10.094448 4.404391 12.174930 2.421961 10.202329 29 C 9.280804 4.948092 10.948939 2.422024 8.981789 30 C 10.212205 5.203037 12.118497 2.791754 10.044101 31 C 11.474534 6.616789 13.395522 4.229700 11.163034 32 H 4.769771 4.230506 4.838553 5.697218 5.924847 33 H 3.245749 3.817182 6.102058 4.692282 3.888668 34 H 2.642764 4.444632 5.188137 5.971802 4.134688 35 H 6.321314 4.869952 5.694301 4.863357 6.510837 36 H 5.984565 5.798472 4.302634 6.375290 6.461715 37 H 6.875159 4.677864 5.930697 5.330831 7.535785 38 H 3.770888 5.622234 5.057094 5.622971 3.251049 39 H 4.680599 7.217161 3.372270 7.354244 4.238198 40 H 4.581329 8.524383 2.163054 9.986770 5.829428 41 H 5.641959 9.388797 2.141532 9.781212 5.300239 42 H 1.081185 6.861767 4.882253 8.273513 3.152428 43 H 7.557380 1.079922 9.796673 2.941691 8.488255 44 H 3.135850 8.551605 5.751295 8.774883 1.080504 45 H 9.162767 2.726972 11.317245 2.161991 9.694730 46 H 7.454672 4.031069 8.803286 2.146684 7.218672 47 H 10.968904 5.068208 13.169581 3.406310 11.139095 48 H 9.609977 5.890340 11.100709 3.406705 9.085955 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805531 6.152493 8.075695 7.531510 8.391743 33 H 5.792478 4.971329 6.891876 6.215626 7.072711 34 H 7.002670 6.439373 8.235030 7.760635 8.567910 35 H 6.183748 4.662288 7.124166 5.845635 6.978151 36 H 7.651049 6.349286 8.708672 7.584812 8.678706 37 H 6.461495 5.534587 7.555107 6.775324 7.690707 38 H 6.961877 5.267046 7.824631 6.356972 7.560515 39 H 8.745045 6.945527 9.631511 8.025127 9.310909 40 H 11.157688 10.230735 12.393446 11.562703 12.577947 41 H 11.162465 9.422372 12.094527 10.502165 11.793657 42 H 9.287579 8.600571 10.443490 9.836042 10.691562 43 H 2.916128 4.304246 4.246808 5.302425 5.276924 44 H 9.947009 8.448492 10.720310 9.340931 10.442151 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398330 3.329250 0.000000 34 H 9.946596 2.562208 1.782545 0.000000 35 H 8.226733 3.061651 4.269416 4.699612 0.000000 36 H 9.963267 2.502436 4.747917 4.521914 1.777485 37 H 9.003307 2.488117 4.909123 4.831507 1.774753 38 H 8.740977 4.038715 2.567893 3.507068 3.450581 39 H 10.467898 4.300911 4.513770 4.670743 3.444589 40 H 13.942987 4.520701 6.127514 4.696286 6.453958 41 H 12.943875 5.785608 6.577215 6.217407 5.484789 42 H 12.000591 4.678433 3.636498 2.534681 6.707157 43 H 6.618994 5.166603 4.632092 5.206472 5.932549 44 H 11.472970 6.864987 4.778286 5.186482 7.124798 45 H 4.587356 6.825850 5.997007 7.006710 6.639198 46 H 4.600729 5.592511 4.467742 5.939491 3.821862 47 H 2.674336 8.951085 7.786594 9.075113 8.138902 48 H 2.673181 8.067922 6.701279 8.300520 6.074006 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963695 4.801171 0.000000 39 H 3.095295 4.632519 2.390030 0.000000 40 H 4.975790 6.201096 5.988404 4.955787 0.000000 41 H 4.460380 6.230059 4.724909 2.501819 4.297649 42 H 6.205295 6.991503 4.582175 5.346286 4.212406 43 H 6.842735 5.655008 6.600556 8.272119 9.365274 44 H 7.148479 8.296886 3.768107 4.599086 6.604736 45 H 7.950826 6.661244 7.481973 9.248865 11.196667 46 H 5.533146 4.945211 4.345752 5.923627 9.468742 47 H 9.688975 8.460652 8.858901 10.691120 13.301301 48 H 7.840265 7.199029 6.449463 8.003746 11.902758 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431172 7.512995 0.000000 44 H 5.503102 4.168857 9.340942 0.000000 45 H 11.600621 9.310431 2.267102 10.392833 0.000000 46 H 8.400485 8.022549 4.774041 7.655160 4.295394 47 H 13.147664 11.271161 4.702798 11.667572 2.461274 48 H 10.446549 10.255717 6.322300 9.330595 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729625634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 -0.000003174 -0.000001972 2 9 0.000000492 -0.000002408 -0.000000152 3 9 -0.000000303 0.000001255 0.000000599 4 8 -0.000000331 0.000001413 0.000000684 5 7 0.000000110 -0.000001121 0.000003179 6 7 0.000000173 -0.000000228 -0.000001572 7 7 -0.000000335 0.000000235 0.000004060 8 7 -0.000000189 -0.000001303 0.000005228 9 7 -0.000000504 0.000002711 -0.000001099 10 6 -0.000000063 0.000000010 0.000000242 11 6 0.000000205 -0.000000474 -0.000001579 12 6 0.000000171 -0.000001391 0.000001481 13 6 -0.000000085 0.000000329 0.000000369 14 6 -0.000000042 0.000001040 -0.000002731 15 6 0.000000233 -0.000001070 -0.000001637 16 6 0.000000198 -0.000000869 0.000000089 17 6 -0.000000399 0.000001938 0.000000709 18 6 0.000000428 -0.000001143 -0.000001633 19 6 0.000000131 -0.000000614 0.000000253 20 6 -0.000000489 0.000002257 0.000000726 21 6 0.000000204 -0.000002018 0.000003828 22 6 0.000000645 -0.000002696 -0.000001989 23 6 -0.000000252 0.000000987 0.000000558 24 6 0.000000158 -0.000000303 -0.000001565 25 6 -0.000000290 0.000000189 0.000005232 26 6 0.000000283 -0.000001150 -0.000001999 27 6 -0.000000199 0.000001338 -0.000000993 28 6 0.000000198 -0.000000410 -0.000001785 29 6 -0.000000488 0.000002148 -0.000000987 30 6 -0.000000247 0.000001241 -0.000001286 31 6 -0.000000180 0.000002176 -0.000001243 32 1 0.000000424 -0.000001425 -0.000001937 33 1 0.000000181 -0.000001433 0.000001585 34 1 0.000000470 -0.000002582 0.000001032 35 1 -0.000000261 0.000001999 -0.000002401 36 1 -0.000000138 0.000001479 -0.000002697 37 1 0.000000116 0.000000652 -0.000004023 38 1 -0.000000427 0.000001529 0.000001873 39 1 -0.000000651 0.000002906 0.000000809 40 1 0.000000314 -0.000001605 0.000000049 41 1 -0.000000767 0.000003474 0.000000975 42 1 0.000000427 -0.000003149 0.000003429 43 1 0.000000874 -0.000003736 -0.000002060 44 1 -0.000000599 0.000001042 0.000006212 45 1 0.000000640 -0.000002410 -0.000002425 46 1 -0.000000344 0.000001985 -0.000000740 47 1 0.000000353 -0.000001020 -0.000002182 48 1 -0.000000640 0.000003399 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000059 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= -5.00D-12 DEPred=-2.21D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.68551568D-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= 1.49095347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63071 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 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-3.13347 D102 0.02109 -0.00000 0.00000 0.00001 0.00001 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00001 -0.00001 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.312522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757816 -1.550669 2.613062 2 9 0 -3.555464 -0.924280 1.740454 3 9 0 -6.938790 -0.986738 -1.491148 4 8 0 -0.783503 0.306817 -1.221862 5 7 0 -2.203796 2.004656 0.784481 6 7 0 1.569207 -1.036954 0.238672 7 7 0 -1.994678 2.742609 -0.325314 8 7 0 -3.829747 3.466289 0.764789 9 7 0 8.696825 0.780377 -1.731157 10 6 0 -1.506665 -0.179493 -0.116709 11 6 0 -0.867564 -1.537861 0.290960 12 6 0 -1.387745 0.834071 1.046908 13 6 0 -2.976275 -0.397514 -0.489787 14 6 0 -0.783451 -2.491125 -0.903791 15 6 0 0.498722 -1.349529 0.899602 16 6 0 -3.934629 -0.764333 0.453197 17 6 0 -3.420321 -0.237599 -1.803043 18 6 0 2.669101 -0.932651 1.066654 19 6 0 -5.270062 -0.968437 0.152984 20 6 0 -4.752090 -0.433386 -2.158067 21 6 0 -3.306628 2.438584 1.412917 22 6 0 2.416194 -1.173710 2.389670 23 6 0 -5.651858 -0.795535 -1.168840 24 6 0 3.973887 -0.574161 0.479467 25 6 0 -2.993510 3.608022 -0.292600 26 6 0 5.158075 -0.666448 1.223109 27 6 0 4.034250 -0.131947 -0.848389 28 6 0 6.375330 -0.316921 0.660555 29 6 0 5.247060 0.218589 -1.422315 30 6 0 6.420961 0.127776 -0.666393 31 6 0 7.681622 0.489253 -1.256104 32 1 0 -1.519495 -1.969432 1.057619 33 1 0 -0.343415 1.144286 1.131739 34 1 0 -1.718794 0.407369 1.993570 35 1 0 -0.125092 -2.073237 -1.666086 36 1 0 -1.773495 -2.650974 -1.336783 37 1 0 -0.383525 -3.455377 -0.583196 38 1 0 -1.026492 1.241695 -1.341719 39 1 0 -2.695103 0.039251 -2.559142 40 1 0 -5.980300 -1.248903 0.920510 41 1 0 -5.093689 -0.310260 -3.178595 42 1 0 -3.674688 1.985523 2.322988 43 1 0 3.095486 -1.143350 3.228641 44 1 0 -3.115069 4.364801 -1.054176 45 1 0 5.135351 -1.025051 2.246358 46 1 0 3.117377 -0.064728 -1.421880 47 1 0 7.289548 -0.391535 1.238403 48 1 0 5.290719 0.562988 -2.449437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445019 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531287 4.239656 6.295503 0.000000 5 N 4.975459 3.364455 6.045419 2.987524 0.000000 6 N 2.561247 5.341377 8.682213 3.078007 4.876971 7 N 5.885789 4.488822 6.301701 2.864232 1.349055 8 N 7.044978 4.506024 5.880888 4.817535 2.186430 9 N 9.345260 12.848211 15.736987 9.505801 11.253924 10 C 3.802585 2.863799 5.661158 1.407417 2.463461 11 C 2.834464 3.114855 6.351332 2.387160 3.818180 12 C 3.569770 2.876075 6.369550 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826819 14 C 3.953254 4.138973 6.363676 2.815964 5.007963 15 C 1.744573 4.162247 7.820735 2.981307 4.308992 16 C 5.225168 1.351436 3.585376 3.725961 3.282200 17 C 6.219564 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260934 9.942678 4.323663 5.696711 19 C 6.536535 2.337062 2.342682 4.862683 4.317414 20 C 7.373674 4.107476 2.352155 4.144160 4.593086 21 C 5.820154 3.387928 5.775727 4.225240 1.341442 22 C 1.715290 6.012021 10.129730 5.047097 5.832920 23 C 7.480437 3.588236 1.340386 4.991880 4.852388 24 C 3.981069 7.642238 11.096849 5.128684 6.701275 25 C 7.009095 4.999086 6.173619 4.079904 2.086752 26 C 4.698521 8.732691 12.401771 6.498268 7.843745 27 C 4.972870 8.058142 11.025035 4.852086 6.792977 28 C 6.073786 10.007784 13.503491 7.428420 8.888558 29 C 6.290298 9.423040 12.245508 6.034538 7.973407 30 C 6.755976 10.316433 13.431504 7.228064 8.945062 31 C 8.189678 11.715355 14.696607 8.467160 10.206954 32 H 2.789428 2.388258 6.068827 3.304396 4.041813 33 H 3.266468 3.868690 7.410787 2.536625 2.078904 34 H 3.217341 2.282698 6.429241 3.350206 2.061176 35 H 4.400422 4.969112 6.901997 2.509083 5.191868 36 H 4.818660 3.953008 5.428976 3.121189 5.134180 37 H 3.891868 4.676216 7.063289 3.836923 5.915731 38 H 5.159588 4.537284 6.320088 0.973348 2.547328 39 H 6.418893 4.489447 4.494679 2.348217 3.909477 40 H 6.953992 2.580217 2.608357 5.832385 4.986596 41 H 8.325985 5.190395 2.590270 4.773604 5.423679 42 H 5.677666 2.969935 5.834066 4.872676 2.128590 43 H 2.451438 6.818932 11.089979 6.079188 6.630705 44 H 7.964965 5.998190 6.591718 4.683114 3.127517 45 H 4.424201 8.706110 12.639434 6.988222 8.073368 46 H 4.904723 7.434110 10.098584 3.923636 6.120887 47 H 6.774718 10.869690 14.500011 8.468457 9.801600 48 H 7.116436 9.900612 12.364500 6.202317 8.288811 6 7 8 9 10 6 N 0.000000 7 N 5.225366 0.000000 8 N 7.050156 2.253778 0.000000 9 N 7.614844 10.960610 13.052159 0.000000 10 C 3.212869 2.969907 4.411969 10.374921 0.000000 11 C 2.488272 4.469071 5.834428 10.046926 1.555573 12 C 3.591316 2.427730 3.601601 10.460358 1.547727 13 C 4.647682 3.294079 4.151066 11.797868 1.531821 14 C 2.992463 5.403117 6.896003 10.062946 2.546799 15 C 1.296329 4.946014 6.476567 8.869401 2.534453 16 C 5.514758 4.082663 4.243377 12.911668 2.561610 17 C 5.450043 3.619086 4.525502 12.160044 2.551309 18 C 1.380652 6.098847 7.853459 6.862628 4.405067 19 C 6.840149 4.972803 4.702723 14.201488 3.854650 20 C 6.787301 4.587946 4.959965 13.510322 3.842446 21 C 6.101802 2.198885 1.322839 12.518695 3.526180 22 C 2.315790 6.493418 7.948686 7.761829 4.760171 23 C 7.360921 5.158000 5.022166 14.445913 4.320777 24 C 2.460619 6.875492 8.792232 5.387743 5.526992 25 C 6.532721 1.321997 1.355526 12.113172 4.072704 26 C 3.739835 8.073485 9.903056 4.831535 6.815497 27 C 2.842037 6.699600 8.797277 4.832310 5.589217 28 C 4.878037 8.966029 10.884260 3.509086 7.921418 29 C 4.226330 7.747054 9.885312 3.508827 6.890273 30 C 5.071021 8.819108 10.875245 2.595990 7.952598 31 C 6.474973 9.978715 12.060612 1.158044 9.282783 32 H 3.328704 4.933724 5.913550 10.941294 2.140817 33 H 3.035375 2.721086 4.204861 9.489707 2.159667 34 H 3.997085 3.302526 3.914462 11.067874 2.200609 35 H 2.751842 5.337170 7.093656 9.272193 2.809907 36 H 4.032466 5.492060 6.787170 11.025303 2.769115 37 H 3.215183 6.409160 7.848755 10.085246 3.494348 38 H 3.798359 2.055044 4.152641 9.742041 1.936747 39 H 5.212516 3.576133 4.907190 11.445997 2.725016 40 H 7.583197 5.776628 5.184801 15.052153 4.715175 41 H 7.523297 5.202413 5.604476 13.909092 4.717944 42 H 6.401420 3.226316 2.155155 13.074509 3.916598 43 H 3.358685 7.324005 8.676301 7.724980 5.770631 44 H 7.265870 2.101910 2.150981 12.362331 4.910847 45 H 4.092472 8.464399 10.136082 5.635982 7.100382 46 H 2.469713 5.934366 8.093956 5.651557 4.806080 47 H 5.842801 9.922949 11.779042 3.488852 8.902508 48 H 4.861625 7.895546 10.096698 3.487799 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059916 0.000000 15 C 1.507532 2.889389 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840983 4.494034 17 C 3.548534 3.660883 1.395490 3.583312 4.888720 18 C 3.670965 4.424896 5.880404 4.269849 2.216357 19 C 4.441313 4.372701 2.449605 4.854383 5.829369 20 C 4.723043 4.816339 2.436794 4.643016 6.144891 21 C 4.797909 2.527951 3.431161 6.002965 5.393884 22 C 3.914111 4.506013 6.162181 4.777049 2.434731 23 C 5.056830 5.074230 2.788957 5.162041 6.512680 24 C 4.940031 5.572451 7.019644 5.312289 3.585314 25 C 5.598241 3.473840 4.010424 6.515943 6.180157 26 C 6.159269 6.717915 8.317090 6.569238 4.720257 27 C 5.225178 5.824377 7.024712 5.364609 4.127703 28 C 7.354374 7.857441 9.422435 7.643460 5.971427 29 C 6.588555 7.106090 8.298941 6.631627 5.513347 30 C 7.537471 8.025594 9.413563 7.669325 6.301403 31 C 8.921389 9.363557 10.722144 8.981327 7.721543 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642384 34 H 2.721653 1.089879 2.897612 4.203669 3.033288 35 H 2.160537 4.172178 3.510124 1.090486 2.737819 36 H 2.170087 4.239850 2.691126 1.092347 3.443567 37 H 2.162246 4.697346 4.010187 1.092017 2.722434 38 H 3.227511 2.449939 2.685973 3.766271 3.750232 39 H 3.735004 3.917208 2.133554 3.577346 4.908374 40 H 5.159447 5.044434 3.426071 5.646099 6.479837 41 H 5.604012 5.735712 3.423558 5.339388 6.999060 42 H 4.941995 2.860827 3.752113 6.229907 5.528649 43 H 4.948877 5.363723 7.158859 5.825774 3.494298 44 H 6.457715 4.456934 4.797650 7.243120 7.037777 45 H 6.334157 6.888091 8.583633 6.863310 4.839149 46 H 4.580796 5.215255 6.173503 4.623016 3.727914 47 H 8.291574 8.765512 10.410274 8.612235 6.866430 48 H 7.060297 7.543196 8.550204 6.972243 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767520 0.000000 19 C 1.383896 2.789571 7.991645 0.000000 20 C 2.756169 1.392114 8.106921 2.428071 0.000000 21 C 3.402077 4.185365 6.869822 4.129200 4.805153 22 C 6.652103 7.247073 1.368373 8.007711 8.521402 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910846 7.745802 1.475049 9.258112 9.116967 25 C 4.534249 4.153602 7.384473 5.130810 4.785974 26 C 9.125767 9.106613 2.508054 10.487250 10.473684 27 C 8.099202 7.516193 2.484380 9.395354 8.888526 28 C 10.321745 10.101009 3.778911 11.674641 11.479445 29 C 9.422690 8.687724 3.763800 10.700488 10.047358 30 C 10.454071 9.913441 4.266663 11.770857 11.286145 31 C 11.808069 11.139147 5.704593 13.109405 12.500480 32 H 2.765947 3.846528 4.315013 3.985864 4.811419 33 H 4.123114 4.471007 3.659666 5.449166 5.722612 34 H 2.942033 4.210160 4.680647 4.229905 5.209975 35 H 4.551611 3.774501 4.071403 5.567793 4.933586 36 H 3.381411 2.958684 5.335336 4.156479 3.803187 37 H 4.574512 4.589580 4.290067 5.532185 5.540488 38 H 3.962719 2.851588 4.917870 5.012655 4.165622 39 H 3.355049 1.083638 6.547188 3.873173 2.148358 40 H 2.153592 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869635 3.400547 1.083203 42 H 3.335476 4.693731 7.094912 3.997501 5.204975 43 H 7.567646 8.282148 2.213682 8.914744 9.544901 44 H 5.408500 4.672908 8.125118 5.877470 5.188546 45 H 9.249213 9.498276 2.735439 10.614049 10.840227 46 H 7.330495 6.551081 2.673395 8.581726 7.912420 47 H 11.257784 11.134424 4.655195 12.619618 12.511547 48 H 9.761871 8.771602 4.633866 10.983986 10.096320 21 22 23 24 25 21 C 0.000000 22 C 6.837646 0.000000 23 C 4.756585 8.826068 0.000000 24 C 7.934347 2.536679 9.768362 0.000000 25 C 2.091511 7.702236 5.217847 8.162804 0.000000 26 C 9.018229 3.022597 11.072161 1.401364 9.328280 27 C 8.099976 3.766749 9.714099 1.400856 7.980331 28 C 10.094511 4.404393 12.174933 2.421961 10.202394 29 C 9.280759 4.948084 10.948931 2.422024 8.981732 30 C 10.212216 5.203033 12.118495 2.791753 10.044108 31 C 11.474546 6.616785 13.395521 4.229699 11.163042 32 H 4.769768 4.230506 4.838552 5.697217 5.924847 33 H 3.245751 3.817190 6.102060 4.692293 3.888668 34 H 2.642765 4.444642 5.188141 5.971811 4.134689 35 H 6.321310 4.869953 5.694288 4.863359 6.510836 36 H 5.984559 5.798471 4.302622 6.375290 6.461717 37 H 6.875156 4.677859 5.930688 5.330825 7.535786 38 H 3.770887 5.622236 5.057095 5.622974 3.251048 39 H 4.680600 7.217158 3.372270 7.354240 4.238206 40 H 4.581326 8.524388 2.163054 9.986773 5.829432 41 H 5.641961 9.388795 2.141532 9.781207 5.300251 42 H 1.081185 6.861782 4.882248 8.273527 3.152428 43 H 7.557392 1.079922 9.796675 2.941687 8.488260 44 H 3.135850 8.551612 5.751305 8.774891 1.080504 45 H 9.162881 2.726986 11.317249 2.161991 9.694847 46 H 7.454561 4.031056 8.803271 2.146684 7.218539 47 H 10.969001 5.068214 13.169587 3.406310 11.139197 48 H 9.609892 5.890329 11.100698 3.406705 9.085848 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805520 6.152503 8.075686 7.531519 8.391743 33 H 5.792539 4.971280 6.891928 6.215586 7.072719 34 H 7.002716 6.439340 8.235069 7.760608 8.567917 35 H 6.183718 4.662334 7.124141 5.845674 6.978156 36 H 7.651017 6.349325 8.708646 7.584847 8.678709 37 H 6.461439 5.534640 7.555061 6.775369 7.690705 38 H 6.961912 5.267008 7.824663 6.356940 7.560518 39 H 8.745047 6.945515 9.631514 8.025116 9.310906 40 H 11.157698 10.230728 12.393456 11.562697 12.577948 41 H 11.162462 9.422363 12.094524 10.502156 11.793651 42 H 9.287648 8.600525 10.443552 9.836002 10.691574 43 H 2.916139 4.304229 4.246813 5.302409 5.276915 44 H 9.947081 8.448423 10.720378 9.340867 10.442157 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398338 3.329249 0.000000 34 H 9.946603 2.562208 1.782545 0.000000 35 H 8.226738 3.061651 4.269419 4.699614 0.000000 36 H 9.963272 2.502435 4.747918 4.521914 1.777485 37 H 9.003305 2.488118 4.909125 4.831508 1.774753 38 H 8.740981 4.038715 2.567893 3.507069 3.450581 39 H 10.467896 4.300910 4.513772 4.670746 3.444577 40 H 13.942989 4.520701 6.127515 4.696288 6.453949 41 H 12.943870 5.785606 6.577218 6.217411 5.484772 42 H 12.000604 4.678428 3.636500 2.534681 6.707151 43 H 6.618986 5.166604 4.632097 5.206480 5.932552 44 H 11.472977 6.864988 4.778285 5.186483 7.124797 45 H 4.587358 6.825828 5.997105 7.006785 6.639140 46 H 4.600729 5.592530 4.467635 5.939421 3.821956 47 H 2.674336 8.951072 7.786671 9.075173 8.138862 48 H 2.673181 8.067937 6.701209 8.300471 6.074071 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801171 0.000000 39 H 3.095291 4.632513 2.390033 0.000000 40 H 4.975779 6.201092 5.988403 4.955788 0.000000 41 H 4.460370 6.230048 4.724910 2.501818 4.297649 42 H 6.205285 6.991498 4.582172 5.346284 4.212399 43 H 6.842734 5.655006 6.600556 8.272116 9.365282 44 H 7.148481 8.296887 3.768107 4.599096 6.604741 45 H 7.950767 6.661145 7.482028 9.248869 11.196681 46 H 5.533222 4.945321 4.345666 5.923606 9.468726 47 H 9.688932 8.460580 8.858950 10.691127 13.301316 48 H 7.840324 7.199108 6.449406 8.003730 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127936 0.000000 43 H 10.431170 7.513010 0.000000 44 H 5.503117 4.168857 9.340945 0.000000 45 H 11.600617 9.310543 2.267139 10.392952 0.000000 46 H 8.400473 8.022450 4.774018 7.655020 4.295394 47 H 13.147663 11.271256 4.702811 11.667678 2.461277 48 H 10.446539 10.255641 6.322279 9.330478 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6726898119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003012 -0.000002174 2 9 0.000000490 -0.000002417 -0.000000155 3 9 -0.000000379 0.000001294 0.000000614 4 8 -0.000000310 0.000001475 0.000000616 5 7 -0.000000444 -0.000001174 0.000002891 6 7 0.000000132 -0.000000110 -0.000001421 7 7 0.000000384 0.000000461 0.000003960 8 7 0.000000327 -0.000001085 0.000005551 9 7 -0.000000625 0.000002752 -0.000001021 10 6 0.000000058 -0.000000081 0.000000402 11 6 0.000000096 -0.000000193 -0.000001515 12 6 0.000000284 -0.000001401 0.000001382 13 6 -0.000000300 0.000000405 0.000000093 14 6 -0.000000026 0.000000884 -0.000002847 15 6 0.000000465 -0.000001208 -0.000001555 16 6 0.000000178 -0.000000881 0.000000292 17 6 -0.000000335 0.000001918 0.000000769 18 6 0.000000028 -0.000000999 -0.000001819 19 6 0.000000087 -0.000000594 0.000000165 20 6 -0.000000623 0.000002219 0.000000749 21 6 0.000000205 -0.000002085 0.000003953 22 6 0.000000849 -0.000003000 -0.000001736 23 6 -0.000000087 0.000000979 0.000000490 24 6 0.000000218 -0.000000337 -0.000001606 25 6 -0.000000924 -0.000000399 0.000005171 26 6 0.000000534 -0.000001066 -0.000002020 27 6 -0.000000239 0.000001333 -0.000001214 28 6 -0.000000019 -0.000000397 -0.000001757 29 6 -0.000000256 0.000002044 -0.000000761 30 6 -0.000000150 0.000001353 -0.000001462 31 6 -0.000000243 0.000002073 -0.000001258 32 1 0.000000401 -0.000001459 -0.000001857 33 1 0.000000223 -0.000001422 0.000001629 34 1 0.000000421 -0.000002604 0.000000972 35 1 -0.000000258 0.000002016 -0.000002364 36 1 -0.000000108 0.000001472 -0.000002693 37 1 0.000000109 0.000000679 -0.000004037 38 1 -0.000000415 0.000001574 0.000001886 39 1 -0.000000599 0.000002922 0.000000872 40 1 0.000000337 -0.000001602 0.000000088 41 1 -0.000000767 0.000003499 0.000000981 42 1 0.000000339 -0.000003091 0.000003393 43 1 0.000000899 -0.000003744 -0.000002066 44 1 -0.000000557 0.000001017 0.000006220 45 1 0.000000629 -0.000002347 -0.000002369 46 1 -0.000000326 0.000001932 -0.000000740 47 1 0.000000350 -0.000000961 -0.000002149 48 1 -0.000000665 0.000003369 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000075 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= 2.23D-11 DEPred=-4.31D-11 R=-5.17D-01 Trust test=-5.17D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-8.74806109D-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: 0.49138 0.50862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63071 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 -0.00000 0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 -0.00000 0.00000 -0.00000 0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.199906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550682 2.613056 2 9 0 -3.555463 -0.924292 1.740450 3 9 0 -6.938792 -0.986721 -1.491149 4 8 0 -0.783502 0.306823 -1.221860 5 7 0 -2.203795 2.004651 0.784490 6 7 0 1.569207 -1.036955 0.238669 7 7 0 -1.994675 2.742610 -0.325300 8 7 0 -3.829748 3.466282 0.764803 9 7 0 8.696825 0.780378 -1.731158 10 6 0 -1.506664 -0.179492 -0.116709 11 6 0 -0.867564 -1.537862 0.290953 12 6 0 -1.387745 0.834065 1.046913 13 6 0 -2.976275 -0.397511 -0.489788 14 6 0 -0.783450 -2.491122 -0.903802 15 6 0 0.498722 -1.349534 0.899597 16 6 0 -3.934629 -0.764336 0.453194 17 6 0 -3.420322 -0.237585 -1.803042 18 6 0 2.669101 -0.932654 1.066651 19 6 0 -5.270062 -0.968435 0.152981 20 6 0 -4.752092 -0.433367 -2.158066 21 6 0 -3.306629 2.438574 1.412928 22 6 0 2.416194 -1.173722 2.389667 23 6 0 -5.651859 -0.795523 -1.168842 24 6 0 3.973887 -0.574163 0.479466 25 6 0 -2.993510 3.608020 -0.292584 26 6 0 5.158068 -0.666393 1.223126 27 6 0 4.034257 -0.132004 -0.848409 28 6 0 6.375322 -0.316866 0.660572 29 6 0 5.247067 0.218531 -1.422335 30 6 0 6.420962 0.127774 -0.666395 31 6 0 7.681622 0.489252 -1.256105 32 1 0 -1.519495 -1.969438 1.057611 33 1 0 -0.343414 1.144280 1.131746 34 1 0 -1.718795 0.407358 1.993572 35 1 0 -0.125090 -2.073230 -1.666094 36 1 0 -1.773495 -2.650967 -1.336796 37 1 0 -0.383526 -3.455375 -0.583211 38 1 0 -1.026489 1.241702 -1.341711 39 1 0 -2.695104 0.039270 -2.559139 40 1 0 -5.980299 -1.248907 0.920505 41 1 0 -5.093692 -0.310233 -3.178593 42 1 0 -3.674690 1.985509 2.322995 43 1 0 3.095485 -1.143370 3.228638 44 1 0 -3.115069 4.364803 -1.054157 45 1 0 5.135339 -1.024948 2.246392 46 1 0 3.117391 -0.064827 -1.421913 47 1 0 7.289535 -0.391437 1.238435 48 1 0 5.290733 0.562887 -2.449471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531287 4.239657 6.295503 0.000000 5 N 4.975458 3.364457 6.045414 2.987523 0.000000 6 N 2.561247 5.341374 8.682214 3.078007 4.876970 7 N 5.885787 4.488825 6.301699 2.864231 1.349055 8 N 7.044977 4.506025 5.880877 4.817533 2.186429 9 N 9.345261 12.848210 15.736986 9.505800 11.253925 10 C 3.802584 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114852 6.351334 2.387160 3.818179 12 C 3.569769 2.876076 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953254 4.138970 6.363680 2.815964 5.007962 15 C 1.744572 4.162245 7.820736 2.981307 4.308991 16 C 5.225167 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260931 9.942679 4.323662 5.696709 19 C 6.536535 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593080 21 C 5.820153 3.387929 5.775718 4.225238 1.341441 22 C 1.715290 6.012019 10.129731 5.047097 5.832919 23 C 7.480437 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642236 11.096850 5.128684 6.701274 25 C 7.009094 4.999087 6.173609 4.079901 2.086752 26 C 4.698521 8.732683 12.401771 6.498259 7.843718 27 C 4.972872 8.058148 11.025038 4.852097 6.793007 28 C 6.073786 10.007777 13.503490 7.428412 8.888535 29 C 6.290301 9.423046 12.245511 6.034547 7.973434 30 C 6.755978 10.316433 13.431505 7.228063 8.945063 31 C 8.189679 11.715354 14.696607 8.467159 10.206956 32 H 2.789428 2.388255 6.068829 3.304396 4.041812 33 H 3.266467 3.868690 7.410786 2.536626 2.078904 34 H 3.217340 2.282699 6.429238 3.350206 2.061176 35 H 4.400421 4.969110 6.902002 2.509084 5.191868 36 H 4.818661 3.953007 5.428981 3.121188 5.134179 37 H 3.891868 4.676212 7.063293 3.836923 5.915730 38 H 5.159586 4.537285 6.320089 0.973348 2.547327 39 H 6.418894 4.489447 4.494679 2.348217 3.909471 40 H 6.953990 2.580216 2.608357 5.832385 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423673 42 H 5.677666 2.969935 5.834056 4.872674 2.128590 43 H 2.451437 6.818930 11.089980 6.079189 6.630706 44 H 7.964964 5.998191 6.591708 4.683111 3.127517 45 H 4.424201 8.706098 12.639434 6.988209 8.073321 46 H 4.904726 7.434123 10.098588 3.923660 6.120945 47 H 6.774718 10.869679 14.500010 8.468444 9.801562 48 H 7.116438 9.900622 12.364503 6.202333 8.288856 6 7 8 9 10 6 N 0.000000 7 N 5.225364 0.000000 8 N 7.050154 2.253778 0.000000 9 N 7.614844 10.960609 13.052161 0.000000 10 C 3.212868 2.969907 4.411967 10.374921 0.000000 11 C 2.488272 4.469070 5.834426 10.046925 1.555573 12 C 3.591314 2.427730 3.601601 10.460358 1.547726 13 C 4.647682 3.294079 4.151061 11.797867 1.531821 14 C 2.992464 5.403117 6.896001 10.062944 2.546799 15 C 1.296329 4.946013 6.476565 8.869401 2.534453 16 C 5.514758 4.082664 4.243374 12.911667 2.561610 17 C 5.450044 3.619082 4.525493 12.160044 2.551310 18 C 1.380651 6.098844 7.853457 6.862629 4.405066 19 C 6.840149 4.972803 4.702717 14.201487 3.854650 20 C 6.787303 4.587942 4.959954 13.510321 3.842446 21 C 6.101800 2.198885 1.322838 12.518697 3.526178 22 C 2.315790 6.493417 7.948685 7.761832 4.760171 23 C 7.360922 5.157998 5.022156 14.445912 4.320777 24 C 2.460618 6.875490 8.792231 5.387743 5.526991 25 C 6.532719 1.321998 1.355526 12.113174 4.072701 26 C 3.739839 8.073454 9.903025 4.831536 6.815489 27 C 2.842032 6.699632 8.797311 4.832310 5.589226 28 C 4.878040 8.966002 10.884233 3.509087 7.921411 29 C 4.226327 7.747083 9.885344 3.508827 6.890281 30 C 5.071021 8.819107 10.875247 2.595990 7.952598 31 C 6.474973 9.978715 12.060614 1.158044 9.282783 32 H 3.328704 4.933724 5.913548 10.941293 2.140817 33 H 3.035373 2.721085 4.204862 9.489708 2.159667 34 H 3.997084 3.302526 3.914461 11.067876 2.200609 35 H 2.751842 5.337171 7.093655 9.272189 2.809908 36 H 4.032466 5.492059 6.787166 11.025300 2.769115 37 H 3.215184 6.409160 7.848752 10.085244 3.494348 38 H 3.798357 2.055043 4.152640 9.742039 1.936748 39 H 5.212518 3.576127 4.907180 11.445997 2.725016 40 H 7.583197 5.776628 5.184797 15.052152 4.715175 41 H 7.523299 5.202407 5.604462 13.909092 4.717944 42 H 6.401419 3.226317 2.155155 13.074513 3.916596 43 H 3.358685 7.324005 8.676303 7.724985 5.770632 44 H 7.265868 2.101910 2.150981 12.362333 4.910845 45 H 4.092479 8.464348 10.136026 5.635981 7.100370 46 H 2.469704 5.934431 8.094022 5.651556 4.806099 47 H 5.842805 9.922906 11.778997 3.488853 8.902497 48 H 4.861620 7.895597 10.096753 3.487798 7.224784 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902221 3.059917 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494033 17 C 3.548536 3.660881 1.395490 3.583316 4.888721 18 C 3.670965 4.424894 5.880404 4.269849 2.216357 19 C 4.441314 4.372700 2.449605 4.854384 5.829369 20 C 4.723046 4.816337 2.436794 4.643022 6.144893 21 C 4.797907 2.527950 3.431157 6.002963 5.393882 22 C 3.914111 4.506012 6.162181 4.777049 2.434731 23 C 5.056831 5.074228 2.788956 5.162045 6.512681 24 C 4.940031 5.572450 7.019644 5.312289 3.585314 25 C 5.598238 3.473839 4.010420 6.515941 6.180156 26 C 6.159274 6.717894 8.317085 6.569254 4.720260 27 C 5.225174 5.824400 7.024718 5.364588 4.127700 28 C 7.354377 7.857424 9.422431 7.643473 5.971429 29 C 6.588551 7.106110 8.298946 6.631609 5.513345 30 C 7.537471 8.025594 9.413563 7.669324 6.301404 31 C 8.921389 9.363557 10.722144 8.981325 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642384 34 H 2.721651 1.089879 2.897610 4.203669 3.033287 35 H 2.160537 4.172178 3.510126 1.090486 2.737818 36 H 2.170088 4.239849 2.691127 1.092347 3.443567 37 H 2.162247 4.697345 4.010187 1.092017 2.722434 38 H 3.227511 2.449938 2.685974 3.766272 3.750231 39 H 3.735007 3.917205 2.133553 3.577352 4.908376 40 H 5.159447 5.044433 3.426071 5.646099 6.479837 41 H 5.604015 5.735710 3.423558 5.339394 6.999063 42 H 4.941993 2.860827 3.752108 6.229905 5.528648 43 H 4.948877 5.363723 7.158859 5.825773 3.494297 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334167 6.888055 8.583626 6.863341 4.839155 46 H 4.580787 5.215300 6.173516 4.622975 3.727909 47 H 8.291579 8.765485 10.410266 8.612256 6.866433 48 H 7.060290 7.543229 8.550213 6.972213 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767521 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106922 2.428071 0.000000 21 C 3.402074 4.185358 6.869820 4.129195 4.805144 22 C 6.652102 7.247074 1.368373 8.007711 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910845 7.745802 1.475049 9.258112 9.116968 25 C 4.534246 4.153593 7.384471 5.130805 4.785963 26 C 9.125762 9.106610 2.508055 10.487247 10.473683 27 C 8.099207 7.516198 2.484381 9.395358 8.888529 28 C 10.321740 10.101007 3.778912 11.674638 11.479444 29 C 9.422695 8.687728 3.763801 10.700492 10.047361 30 C 10.454071 9.913442 4.266664 11.770857 11.286146 31 C 11.808068 11.139147 5.704594 13.109405 12.500480 32 H 2.765947 3.846530 4.315013 3.985864 4.811421 33 H 4.123114 4.471006 3.659664 5.449165 5.722610 34 H 2.942032 4.210157 4.680645 4.229903 5.209972 35 H 4.551612 3.774507 4.071402 5.567795 4.933592 36 H 3.381411 2.958688 5.335336 4.156481 3.803193 37 H 4.574511 4.589585 4.290070 5.532186 5.540493 38 H 3.962720 2.851588 4.917867 5.012656 4.165622 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153592 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400548 1.083203 42 H 3.335471 4.693723 7.094911 3.997494 5.204965 43 H 7.567645 8.282149 2.213683 8.914743 9.544902 44 H 5.408498 4.672899 8.125116 5.877466 5.188535 45 H 9.249205 9.498273 2.735441 10.614044 10.840226 46 H 7.330506 6.551091 2.673395 8.581734 7.912427 47 H 11.257776 11.134419 4.655195 12.619612 12.511545 48 H 9.761879 8.771608 4.633866 10.983992 10.096324 21 22 23 24 25 21 C 0.000000 22 C 6.837646 0.000000 23 C 4.756577 8.826069 0.000000 24 C 7.934346 2.536680 9.768362 0.000000 25 C 2.091511 7.702235 5.217838 8.162802 0.000000 26 C 9.018201 3.022595 11.072159 1.401365 9.328249 27 C 8.100007 3.766754 9.714102 1.400857 7.980366 28 C 10.094487 4.404392 12.174931 2.421961 10.202366 29 C 9.280788 4.948088 10.948934 2.422024 8.981765 30 C 10.212218 5.203035 12.118495 2.791753 10.044109 31 C 11.474548 6.616787 13.395521 4.229700 11.163044 32 H 4.769766 4.230506 4.838554 5.697217 5.924845 33 H 3.245751 3.817189 6.102059 4.692292 3.888669 34 H 2.642764 4.444641 5.188138 5.971811 4.134688 35 H 6.321308 4.869952 5.694293 4.863357 6.510835 36 H 5.984556 5.798471 4.302626 6.375290 6.461713 37 H 6.875153 4.677860 5.930692 5.330827 7.535783 38 H 3.770885 5.622234 5.057095 5.622972 3.251046 39 H 4.680591 7.217160 3.372270 7.354241 4.238195 40 H 4.581322 8.524387 2.163054 9.986772 5.829428 41 H 5.641950 9.388797 2.141532 9.781208 5.300238 42 H 1.081185 6.861782 4.882239 8.273527 3.152428 43 H 7.557393 1.079922 9.796676 2.941689 8.488262 44 H 3.135850 8.551611 5.751297 8.774889 1.080504 45 H 9.162831 2.726979 11.317248 2.161991 9.694792 46 H 7.454620 4.031063 8.803278 2.146684 7.218608 47 H 10.968961 5.068211 13.169584 3.406310 11.139152 48 H 9.609940 5.890335 11.100703 3.406705 9.085906 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152498 8.075690 7.531514 8.391743 33 H 5.792512 4.971310 6.891906 6.215612 7.072720 34 H 7.002698 6.439361 8.235054 7.760626 8.567918 35 H 6.183732 4.662310 7.124153 5.845654 6.978153 36 H 7.651033 6.349305 8.708658 7.584829 8.678707 37 H 6.461466 5.534612 7.555082 6.775345 7.690704 38 H 6.961894 5.267027 7.824646 6.356956 7.560516 39 H 8.745045 6.945520 9.631512 8.025120 9.310906 40 H 11.157694 10.230732 12.393452 11.562700 12.577948 41 H 11.162462 9.422366 12.094524 10.502159 11.793652 42 H 9.287622 8.600555 10.443531 9.836029 10.691577 43 H 2.916134 4.304238 4.246811 5.302418 5.276920 44 H 9.947048 8.448460 10.720348 9.340902 10.442158 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398340 3.329249 0.000000 34 H 9.946605 2.562207 1.782545 0.000000 35 H 8.226735 3.061651 4.269419 4.699614 0.000000 36 H 9.963269 2.502436 4.747918 4.521913 1.777485 37 H 9.003304 2.488118 4.909125 4.831507 1.774753 38 H 8.740979 4.038715 2.567893 3.507068 3.450582 39 H 10.467896 4.300912 4.513771 4.670744 3.444584 40 H 13.942989 4.520701 6.127515 4.696287 6.453951 41 H 12.943871 5.785609 6.577216 6.217408 5.484780 42 H 12.000608 4.678426 3.636502 2.534681 6.707150 43 H 6.618990 5.166603 4.632098 5.206481 5.932550 44 H 11.472978 6.864985 4.778285 5.186482 7.124795 45 H 4.587357 6.825839 5.997059 7.006752 6.639168 46 H 4.600729 5.592521 4.467693 5.939460 3.821909 47 H 2.674336 8.951078 7.786637 9.075148 8.138881 48 H 2.673181 8.067930 6.701250 8.300500 6.074037 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801172 0.000000 39 H 3.095297 4.632518 2.390031 0.000000 40 H 4.975780 6.201091 5.988405 4.955787 0.000000 41 H 4.460377 6.230055 4.724910 2.501819 4.297649 42 H 6.205282 6.991496 4.582171 5.346276 4.212393 43 H 6.842734 5.655005 6.600556 8.272118 9.365281 44 H 7.148477 8.296885 3.768105 4.599084 6.604738 45 H 7.950796 6.661193 7.481999 9.248866 11.196676 46 H 5.533184 4.945266 4.345709 5.923615 9.468734 47 H 9.688952 8.460614 8.858925 10.691123 13.301310 48 H 7.840294 7.199067 6.449435 8.003736 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127926 0.000000 43 H 10.431172 7.513012 0.000000 44 H 5.503103 4.168857 9.340947 0.000000 45 H 11.600619 9.310496 2.267120 10.392895 0.000000 46 H 8.400477 8.022505 4.774030 7.655091 4.295394 47 H 13.147663 11.271219 4.702804 11.667630 2.461275 48 H 10.446541 10.255686 6.322290 9.330540 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729252874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2898 1264. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000003141 -0.000001997 2 9 0.000000473 -0.000002421 -0.000000136 3 9 -0.000000297 0.000001284 0.000000616 4 8 -0.000000337 0.000001401 0.000000659 5 7 0.000000004 -0.000001148 0.000003056 6 7 0.000000245 -0.000000192 -0.000001526 7 7 -0.000000256 0.000000193 0.000003929 8 7 -0.000000046 -0.000001193 0.000005239 9 7 -0.000000435 0.000002778 -0.000001102 10 6 0.000000047 -0.000000041 0.000000291 11 6 0.000000134 -0.000000411 -0.000001556 12 6 0.000000219 -0.000001363 0.000001472 13 6 -0.000000139 0.000000357 0.000000313 14 6 -0.000000043 0.000000981 -0.000002765 15 6 0.000000254 -0.000001101 -0.000001627 16 6 0.000000172 -0.000000888 0.000000156 17 6 -0.000000432 0.000001932 0.000000666 18 6 0.000000328 -0.000001090 -0.000001672 19 6 0.000000105 -0.000000602 0.000000218 20 6 -0.000000506 0.000002257 0.000000756 21 6 0.000000224 -0.000002021 0.000003936 22 6 0.000000729 -0.000002782 -0.000001976 23 6 -0.000000223 0.000000980 0.000000518 24 6 0.000000116 -0.000000320 -0.000001608 25 6 -0.000000428 0.000000118 0.000005326 26 6 0.000000339 -0.000001118 -0.000002010 27 6 -0.000000198 0.000001304 -0.000001031 28 6 0.000000192 -0.000000347 -0.000001846 29 6 -0.000000380 0.000002103 -0.000000880 30 6 -0.000000138 0.000001294 -0.000001327 31 6 -0.000000436 0.000002053 -0.000001174 32 1 0.000000425 -0.000001420 -0.000001942 33 1 0.000000186 -0.000001433 0.000001603 34 1 0.000000455 -0.000002601 0.000001016 35 1 -0.000000247 0.000002018 -0.000002398 36 1 -0.000000123 0.000001476 -0.000002695 37 1 0.000000119 0.000000665 -0.000004025 38 1 -0.000000427 0.000001550 0.000001881 39 1 -0.000000620 0.000002899 0.000000829 40 1 0.000000324 -0.000001597 0.000000060 41 1 -0.000000768 0.000003479 0.000000987 42 1 0.000000397 -0.000003139 0.000003453 43 1 0.000000881 -0.000003733 -0.000002064 44 1 -0.000000582 0.000001017 0.000006213 45 1 0.000000631 -0.000002393 -0.000002411 46 1 -0.000000339 0.000001965 -0.000000730 47 1 0.000000331 -0.000000997 -0.000002188 48 1 -0.000000649 0.000003389 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000018 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= -2.00D-11 DEPred=-3.20D-11 R= 6.25D-01 Trust test= 6.25D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.67823332D-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= 1.49095346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 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0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 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-0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 0.000021 0.000004 NO Predicted change in Energy=-4.513880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550683 2.613057 2 9 0 -3.555460 -0.924284 1.740455 3 9 0 -6.938797 -0.986723 -1.491136 4 8 0 -0.783505 0.306811 -1.221869 5 7 0 -2.203789 2.004652 0.784477 6 7 0 1.569206 -1.036957 0.238670 7 7 0 -1.994672 2.742603 -0.325319 8 7 0 -3.829731 3.466294 0.764794 9 7 0 8.696821 0.780395 -1.731148 10 6 0 -1.506664 -0.179498 -0.116714 11 6 0 -0.867566 -1.537867 0.290953 12 6 0 -1.387740 0.834066 1.046903 13 6 0 -2.976277 -0.397516 -0.489787 14 6 0 -0.783451 -2.491130 -0.903799 15 6 0 0.498721 -1.349536 0.899597 16 6 0 -3.934629 -0.764334 0.453199 17 6 0 -3.420327 -0.237596 -1.803042 18 6 0 2.669099 -0.932656 1.066653 19 6 0 -5.270063 -0.968432 0.152990 20 6 0 -4.752098 -0.433378 -2.158061 21 6 0 -3.306614 2.438586 1.412921 22 6 0 2.416191 -1.173723 2.389668 23 6 0 -5.651863 -0.795526 -1.168833 24 6 0 3.973885 -0.574162 0.479468 25 6 0 -2.993501 3.608021 -0.292600 26 6 0 5.158070 -0.666427 1.223117 27 6 0 4.034250 -0.131965 -0.848393 28 6 0 6.375324 -0.316896 0.660566 29 6 0 5.247060 0.218575 -1.422318 30 6 0 6.420959 0.127784 -0.666388 31 6 0 7.681619 0.489265 -1.256097 32 1 0 -1.519497 -1.969439 1.057612 33 1 0 -0.343409 1.144278 1.131732 34 1 0 -1.718789 0.407364 1.993564 35 1 0 -0.125089 -2.073241 -1.666091 36 1 0 -1.773495 -2.650975 -1.336794 37 1 0 -0.383528 -3.455382 -0.583204 38 1 0 -1.026491 1.241690 -1.341724 39 1 0 -2.695110 0.039253 -2.559142 40 1 0 -5.980299 -1.248898 0.920518 41 1 0 -5.093700 -0.310249 -3.178588 42 1 0 -3.674672 1.985529 2.322993 43 1 0 3.095483 -1.143368 3.228639 44 1 0 -3.115061 4.364800 -1.054177 45 1 0 5.135344 -1.025014 2.246372 46 1 0 3.117380 -0.064762 -1.421890 47 1 0 7.289540 -0.391493 1.238419 48 1 0 5.290722 0.562961 -2.449444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531291 4.239657 6.295503 0.000000 5 N 4.975460 3.364458 6.045415 2.987523 0.000000 6 N 2.561247 5.341372 8.682215 3.078008 4.876964 7 N 5.885791 4.488824 6.301696 2.864230 1.349055 8 N 7.044977 4.506031 5.880890 4.817536 2.186429 9 N 9.345260 12.848204 15.736990 9.505800 11.253909 10 C 3.802586 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114854 6.351335 2.387160 3.818180 12 C 3.569771 2.876077 6.369548 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138975 6.363685 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981310 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282200 17 C 6.219564 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260927 9.942679 4.323665 5.696704 19 C 6.536531 2.337062 2.342682 4.862683 4.317412 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820152 3.387935 5.775729 4.225241 1.341441 22 C 1.715290 6.012015 10.129729 5.047102 5.832917 23 C 7.480434 3.588236 1.340386 4.991881 4.852384 24 C 3.981069 7.642231 11.096851 5.128685 6.701265 25 C 7.009096 4.999090 6.173615 4.079903 2.086752 26 C 4.698521 8.732682 12.401772 6.498266 7.843726 27 C 4.972870 8.058139 11.025039 4.852089 6.792976 28 C 6.073786 10.007775 13.503492 7.428418 8.888538 29 C 6.290299 9.423036 12.245513 6.034540 7.973403 30 C 6.755977 10.316427 13.431508 7.228063 8.945049 31 C 8.189678 11.715348 14.696610 8.467159 10.206940 32 H 2.789427 2.388257 6.068827 3.304396 4.041814 33 H 3.266471 3.868690 7.410786 2.536627 2.078904 34 H 3.217340 2.282698 6.429238 3.350206 2.061176 35 H 4.400419 4.969115 6.902010 2.509082 5.191867 36 H 4.818660 3.953014 5.428987 3.121184 5.134181 37 H 3.891866 4.676216 7.063297 3.836922 5.915731 38 H 5.159591 4.537285 6.320088 0.973348 2.547327 39 H 6.418895 4.489447 4.494679 2.348216 3.909472 40 H 6.953986 2.580216 2.608357 5.832386 4.986595 41 H 8.325986 5.190396 2.590270 4.773604 5.423674 42 H 5.677663 2.969945 5.834070 4.872678 2.128590 43 H 2.451438 6.818925 11.089977 6.079193 6.630704 44 H 7.964967 5.998193 6.591713 4.683113 3.127517 45 H 4.424201 8.706099 12.639434 6.988220 8.073344 46 H 4.904724 7.434110 10.098589 3.923643 6.120896 47 H 6.774718 10.869680 14.500012 8.468453 9.801575 48 H 7.116437 9.900610 12.364506 6.202321 8.288812 6 7 8 9 10 6 N 0.000000 7 N 5.225360 0.000000 8 N 7.050149 2.253778 0.000000 9 N 7.614844 10.960595 13.052138 0.000000 10 C 3.212867 2.969906 4.411971 10.374917 0.000000 11 C 2.488272 4.469070 5.834430 10.046926 1.555573 12 C 3.591309 2.427730 3.601601 10.460345 1.547726 13 C 4.647682 3.294077 4.151070 11.797867 1.531821 14 C 2.992465 5.403115 6.896008 10.062948 2.546799 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514757 4.082662 4.243383 12.911665 2.561610 17 C 5.450046 3.619081 4.525505 12.160047 2.551310 18 C 1.380651 6.098842 7.853450 6.862628 4.405065 19 C 6.840149 4.972801 4.702728 14.201487 3.854650 20 C 6.787305 4.587940 4.959968 13.510326 3.842446 21 C 6.101794 2.198885 1.322839 12.518675 3.526183 22 C 2.315790 6.493419 7.948681 7.761830 4.760171 23 C 7.360923 5.157996 5.022169 14.445915 4.320777 24 C 2.460618 6.875484 8.792219 5.387743 5.526989 25 C 6.532715 1.321998 1.355526 12.113155 4.072704 26 C 3.739836 8.073467 9.903031 4.831535 6.815492 27 C 2.842035 6.699601 8.797275 4.832310 5.589217 28 C 4.878038 8.966010 10.884234 3.509087 7.921413 29 C 4.226328 7.747052 9.885306 3.508827 6.890273 30 C 5.071021 8.819096 10.875228 2.595990 7.952595 31 C 6.474973 9.978702 12.060592 1.158044 9.282779 32 H 3.328704 4.933724 5.913554 10.941294 2.140817 33 H 3.035365 2.721087 4.204860 9.489692 2.159667 34 H 3.997078 3.302526 3.914461 11.067862 2.200609 35 H 2.751842 5.337168 7.093660 9.272194 2.809908 36 H 4.032467 5.492057 6.787176 11.025304 2.769115 37 H 3.215187 6.409158 7.848759 10.085253 3.494348 38 H 3.798357 2.055042 4.152642 9.742034 1.936748 39 H 5.212520 3.576126 4.907191 11.446002 2.725015 40 H 7.583196 5.776626 5.184807 15.052150 4.715175 41 H 7.523302 5.202406 5.604476 13.909100 4.717944 42 H 6.401412 3.226317 2.155155 13.074488 3.916602 43 H 3.358684 7.324007 8.676296 7.724981 5.770632 44 H 7.265865 2.101910 2.150981 12.362314 4.910846 45 H 4.092475 8.464376 10.136049 5.635982 7.100376 46 H 2.469710 5.934378 8.093967 5.651557 4.806083 47 H 5.842803 9.922925 11.779009 3.488852 8.902502 48 H 4.861623 7.895550 10.096699 3.487799 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902221 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424889 5.880403 4.269850 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829368 20 C 4.723045 4.816337 2.436794 4.643025 6.144894 21 C 4.797911 2.527950 3.431165 6.002969 5.393881 22 C 3.914111 4.506011 6.162181 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162049 6.512681 24 C 4.940031 5.572442 7.019644 5.312291 3.585314 25 C 5.598240 3.473840 4.010424 6.515944 6.180156 26 C 6.159271 6.717899 8.317088 6.569245 4.720259 27 C 5.225176 5.824375 7.024713 5.364603 4.127701 28 C 7.354375 7.857426 9.422433 7.643467 5.971428 29 C 6.588553 7.106086 8.298942 6.631623 5.513346 30 C 7.537472 8.025583 9.413562 7.669327 6.301403 31 C 8.921389 9.363545 10.722143 8.981329 7.721544 32 H 1.095004 2.806620 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033284 35 H 2.160537 4.172176 3.510130 1.090486 2.737817 36 H 2.170088 4.239850 2.691131 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722434 38 H 3.227511 2.449938 2.685974 3.766270 3.750233 39 H 3.735006 3.917205 2.133553 3.577351 4.908377 40 H 5.159447 5.044433 3.426071 5.646105 6.479835 41 H 5.604014 5.735710 3.423558 5.339397 6.999063 42 H 4.941998 2.860827 3.752118 6.229913 5.528646 43 H 4.948877 5.363722 7.158859 5.825773 3.494298 44 H 6.457715 4.456933 4.797650 7.243120 7.037776 45 H 6.334161 6.888071 8.583630 6.863323 4.839152 46 H 4.580793 5.215260 6.173507 4.623003 3.727912 47 H 8.291576 8.765493 10.410270 8.612244 6.866431 48 H 7.060295 7.543195 8.550206 6.972235 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383896 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402082 4.185367 6.869812 4.129205 4.805155 22 C 6.652100 7.247075 1.368373 8.007708 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745805 1.475049 9.258110 9.116970 25 C 4.534250 4.153599 7.384467 5.130810 4.785970 26 C 9.125762 9.106615 2.508055 10.487247 10.473686 27 C 8.099201 7.516198 2.484380 9.395355 8.888531 28 C 10.321741 10.101011 3.778912 11.674638 11.479449 29 C 9.422690 8.687729 3.763800 10.700489 10.047364 30 C 10.454068 9.913444 4.266663 11.770856 11.286150 31 C 11.808066 11.139151 5.704593 13.109404 12.500485 32 H 2.765946 3.846527 4.315013 3.985863 4.811418 33 H 4.123114 4.471006 3.659657 5.449165 5.722611 34 H 2.942031 4.210157 4.680639 4.229903 5.209971 35 H 4.551617 3.774511 4.071402 5.567801 4.933598 36 H 3.381419 2.958689 5.335336 4.156489 3.803195 37 H 4.574515 4.589585 4.290070 5.532190 5.540495 38 H 3.962720 2.851588 4.917870 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400547 1.083203 42 H 3.335484 4.693734 7.094901 3.997509 5.204979 43 H 7.567642 8.282150 2.213682 8.914740 9.544902 44 H 5.408501 4.672904 8.125113 5.877469 5.188541 45 H 9.249207 9.498277 2.735440 10.614044 10.840229 46 H 7.330497 6.551088 2.673395 8.581729 7.912427 47 H 11.257777 11.134425 4.655195 12.619614 12.511550 48 H 9.761872 8.771607 4.633866 10.983989 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756588 8.826067 0.000000 24 C 7.934333 2.536680 9.768363 0.000000 25 C 2.091511 7.702234 5.217844 8.162794 0.000000 26 C 9.018205 3.022596 11.072161 1.401365 9.328259 27 C 8.099973 3.766751 9.714102 1.400856 7.980332 28 C 10.094486 4.404393 12.174934 2.421961 10.202372 29 C 9.280753 4.948085 10.948935 2.422024 8.981729 30 C 10.212199 5.203033 12.118497 2.791753 10.044094 31 C 11.474527 6.616786 13.395523 4.229699 11.163026 32 H 4.769772 4.230506 4.838551 5.697218 5.924848 33 H 3.245749 3.817188 6.102059 4.692282 3.888668 34 H 2.642764 4.444637 5.188137 5.971802 4.134688 35 H 6.321313 4.869951 5.694300 4.863358 6.510837 36 H 5.984565 5.798471 4.302632 6.375291 6.461717 37 H 6.875159 4.677859 5.930695 5.330830 7.535786 38 H 3.770887 5.622239 5.057095 5.622972 3.251048 39 H 4.680600 7.217162 3.372270 7.354245 4.238201 40 H 4.581331 8.524383 2.163054 9.986769 5.829432 41 H 5.641961 9.388798 2.141532 9.781212 5.300245 42 H 1.081185 6.861773 4.882254 8.273513 3.152428 43 H 7.557386 1.079922 9.796674 2.941687 8.488260 44 H 3.135850 8.551611 5.751302 8.774882 1.080504 45 H 9.162850 2.726983 11.317249 2.161991 9.694819 46 H 7.454569 4.031059 8.803277 2.146684 7.218553 47 H 10.968969 5.068213 13.169587 3.406310 11.139169 48 H 9.609892 5.890331 11.100703 3.406705 9.085853 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152501 8.075688 7.531517 8.391743 33 H 5.792519 4.971277 6.891908 6.215581 7.072706 34 H 7.002700 6.439337 8.235053 7.760602 8.567906 35 H 6.183723 4.662326 7.124146 5.845668 6.978156 36 H 7.651024 6.349319 8.708652 7.584842 8.678710 37 H 6.461453 5.534635 7.555074 6.775367 7.690711 38 H 6.961905 5.267011 7.824654 6.356941 7.560514 39 H 8.745051 6.945521 9.631518 8.025123 9.310911 40 H 11.157693 10.230727 12.393451 11.562696 12.577945 41 H 11.162467 9.422371 12.094530 10.502164 11.793659 42 H 9.287622 8.600521 10.443526 9.835994 10.691556 43 H 2.916137 4.304232 4.246812 5.302412 5.276917 44 H 9.947061 8.448426 10.720356 9.340866 10.442143 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398324 3.329251 0.000000 34 H 9.946591 2.562209 1.782545 0.000000 35 H 8.226738 3.061651 4.269415 4.699613 0.000000 36 H 9.963272 2.502436 4.747917 4.521915 1.777485 37 H 9.003312 2.488118 4.909123 4.831507 1.774753 38 H 8.740975 4.038715 2.567894 3.507068 3.450580 39 H 10.467901 4.300909 4.513771 4.670743 3.444587 40 H 13.942986 4.520700 6.127514 4.696286 6.453957 41 H 12.943878 5.785606 6.577217 6.217407 5.484786 42 H 12.000585 4.678434 3.636498 2.534681 6.707156 43 H 6.618987 5.166604 4.632097 5.206476 5.932549 44 H 11.472961 6.864988 4.778286 5.186482 7.124797 45 H 4.587358 6.825832 5.997081 7.006765 6.639149 46 H 4.600729 5.592526 4.467642 5.939425 3.821941 47 H 2.674336 8.951075 7.786648 9.075154 8.138869 48 H 2.673181 8.067935 6.701208 8.300469 6.074061 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095293 4.632517 2.390031 0.000000 40 H 4.975789 6.201096 5.988404 4.955787 0.000000 41 H 4.460378 6.230056 4.724910 2.501819 4.297649 42 H 6.205295 6.991504 4.582174 5.346286 4.212407 43 H 6.842734 5.655005 6.600560 8.272120 9.365275 44 H 7.148480 8.296887 3.768106 4.599090 6.604741 45 H 7.950778 6.661166 7.482017 9.248872 11.196675 46 H 5.533209 4.945306 4.345677 5.923614 9.468728 47 H 9.688941 8.460597 8.858939 10.691130 13.301310 48 H 7.840315 7.199100 6.449410 8.003738 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431173 7.513001 0.000000 44 H 5.503109 4.168857 9.340946 0.000000 45 H 11.600621 9.310511 2.267132 10.392925 0.000000 46 H 8.400481 8.022457 4.774022 7.655035 4.295394 47 H 13.147669 11.271224 4.702808 11.667650 2.461276 48 H 10.446548 10.255640 6.322283 9.330484 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728966985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3361 2950. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000793 -0.000003143 -0.000002069 2 9 0.000000521 -0.000002419 -0.000000150 3 9 -0.000000336 0.000001269 0.000000599 4 8 -0.000000305 0.000001440 0.000000660 5 7 -0.000000108 -0.000001131 0.000003182 6 7 -0.000000154 -0.000000203 -0.000001543 7 7 -0.000000059 0.000000336 0.000004010 8 7 0.000000014 -0.000001319 0.000005419 9 7 -0.000000616 0.000002709 -0.000001048 10 6 -0.000000085 -0.000000012 0.000000262 11 6 0.000000230 -0.000000358 -0.000001541 12 6 0.000000212 -0.000001446 0.000001452 13 6 -0.000000132 0.000000337 0.000000279 14 6 -0.000000028 0.000001013 -0.000002756 15 6 0.000000544 -0.000001071 -0.000001690 16 6 0.000000193 -0.000000856 0.000000129 17 6 -0.000000350 0.000001920 0.000000750 18 6 0.000000160 -0.000001138 -0.000001716 19 6 0.000000117 -0.000000609 0.000000227 20 6 -0.000000537 0.000002245 0.000000711 21 6 0.000000153 -0.000001989 0.000003815 22 6 0.000000637 -0.000002834 -0.000001710 23 6 -0.000000197 0.000000994 0.000000555 24 6 0.000000269 -0.000000316 -0.000001535 25 6 -0.000000505 -0.000000009 0.000005167 26 6 0.000000595 -0.000001066 -0.000001923 27 6 -0.000000163 0.000001382 -0.000001328 28 6 0.000000079 -0.000000273 -0.000002038 29 6 -0.000000105 0.000002051 -0.000000807 30 6 -0.000000133 0.000001307 -0.000001412 31 6 -0.000000468 0.000002067 -0.000001097 32 1 0.000000395 -0.000001446 -0.000001885 33 1 0.000000195 -0.000001430 0.000001589 34 1 0.000000453 -0.000002574 0.000001019 35 1 -0.000000273 0.000001991 -0.000002381 36 1 -0.000000141 0.000001479 -0.000002706 37 1 0.000000104 0.000000661 -0.000004037 38 1 -0.000000431 0.000001539 0.000001876 39 1 -0.000000652 0.000002921 0.000000820 40 1 0.000000317 -0.000001606 0.000000059 41 1 -0.000000766 0.000003490 0.000000969 42 1 0.000000421 -0.000003121 0.000003390 43 1 0.000000904 -0.000003749 -0.000002033 44 1 -0.000000591 0.000001051 0.000006211 45 1 0.000000602 -0.000002346 -0.000002354 46 1 -0.000000382 0.000001903 -0.000000759 47 1 0.000000292 -0.000000957 -0.000002126 48 1 -0.000000687 0.000003317 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001706 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 0.000000071 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= 1.18D-11 DEPred=-4.51D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.20806724D-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: 0.15460 0.84540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.347540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550685 2.613055 2 9 0 -3.555461 -0.924291 1.740451 3 9 0 -6.938795 -0.986718 -1.491143 4 8 0 -0.783504 0.306818 -1.221864 5 7 0 -2.203792 2.004650 0.784486 6 7 0 1.569207 -1.036956 0.238669 7 7 0 -1.994673 2.742607 -0.325306 8 7 0 -3.829739 3.466286 0.764802 9 7 0 8.696823 0.780386 -1.731153 10 6 0 -1.506664 -0.179495 -0.116712 11 6 0 -0.867565 -1.537865 0.290952 12 6 0 -1.387742 0.834064 1.046909 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783450 -2.491125 -0.903803 15 6 0 0.498722 -1.349536 0.899596 16 6 0 -3.934629 -0.764336 0.453196 17 6 0 -3.420325 -0.237588 -1.803042 18 6 0 2.669100 -0.932656 1.066651 19 6 0 -5.270063 -0.968434 0.152985 20 6 0 -4.752095 -0.433368 -2.158064 21 6 0 -3.306621 2.438578 1.412927 22 6 0 2.416192 -1.173725 2.389667 23 6 0 -5.651861 -0.795522 -1.168838 24 6 0 3.973886 -0.574163 0.479467 25 6 0 -2.993506 3.608020 -0.292588 26 6 0 5.158068 -0.666398 1.223125 27 6 0 4.034255 -0.131998 -0.848406 28 6 0 6.375322 -0.316869 0.660573 29 6 0 5.247066 0.218540 -1.422331 30 6 0 6.420960 0.127779 -0.666392 31 6 0 7.681621 0.489258 -1.256102 32 1 0 -1.519496 -1.969440 1.057609 33 1 0 -0.343411 1.144277 1.131741 34 1 0 -1.718792 0.407359 1.993568 35 1 0 -0.125089 -2.073234 -1.666095 36 1 0 -1.773494 -2.650970 -1.336798 37 1 0 -0.383527 -3.455378 -0.583211 38 1 0 -1.026490 1.241697 -1.341716 39 1 0 -2.695108 0.039266 -2.559140 40 1 0 -5.980299 -1.248903 0.920510 41 1 0 -5.093696 -0.310235 -3.178591 42 1 0 -3.674682 1.985516 2.322996 43 1 0 3.095484 -1.143373 3.228638 44 1 0 -3.115065 4.364802 -1.054162 45 1 0 5.135339 -1.024958 2.246390 46 1 0 3.117388 -0.064817 -1.421909 47 1 0 7.289535 -0.391442 1.238434 48 1 0 5.290730 0.562901 -2.449466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531289 4.239657 6.295503 0.000000 5 N 4.975458 3.364458 6.045414 2.987523 0.000000 6 N 2.561247 5.341373 8.682215 3.078007 4.876967 7 N 5.885789 4.488826 6.301697 2.864231 1.349055 8 N 7.044976 4.506028 5.880881 4.817534 2.186429 9 N 9.345261 12.848207 15.736988 9.505800 11.253917 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114853 6.351335 2.387160 3.818179 12 C 3.569770 2.876077 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953253 4.138973 6.363684 2.815963 5.007962 15 C 1.744572 4.162243 7.820737 2.981309 4.308990 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260929 9.942679 4.323664 5.696706 19 C 6.536533 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593080 21 C 5.820152 3.387932 5.775721 4.225239 1.341441 22 C 1.715290 6.012017 10.129731 5.047100 5.832918 23 C 7.480436 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642234 11.096851 5.128685 6.701269 25 C 7.009095 4.999089 6.173610 4.079902 2.086752 26 C 4.698521 8.732681 12.401772 6.498261 7.843716 27 C 4.972872 8.058145 11.025039 4.852096 6.792999 28 C 6.073787 10.007774 13.503491 7.428414 8.888531 29 C 6.290300 9.423043 12.245513 6.034546 7.973425 30 C 6.755978 10.316430 13.431507 7.228064 8.945057 31 C 8.189679 11.715351 14.696609 8.467159 10.206948 32 H 2.789427 2.388255 6.068829 3.304396 4.041813 33 H 3.266468 3.868691 7.410786 2.536627 2.078904 34 H 3.217340 2.282698 6.429237 3.350206 2.061176 35 H 4.400420 4.969112 6.902008 2.509083 5.191868 36 H 4.818660 3.953010 5.428986 3.121185 5.134180 37 H 3.891867 4.676214 7.063296 3.836923 5.915731 38 H 5.159589 4.537285 6.320089 0.973348 2.547327 39 H 6.418895 4.489447 4.494679 2.348216 3.909471 40 H 6.953988 2.580216 2.608357 5.832385 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423672 42 H 5.677664 2.969941 5.834061 4.872676 2.128591 43 H 2.451438 6.818927 11.089979 6.079191 6.630705 44 H 7.964965 5.998193 6.591709 4.683112 3.127517 45 H 4.424201 8.706096 12.639435 6.988212 8.073321 46 H 4.904726 7.434120 10.098590 3.923658 6.120934 47 H 6.774718 10.869677 14.500011 8.468446 9.801560 48 H 7.116438 9.900618 12.364505 6.202330 8.288844 6 7 8 9 10 6 N 0.000000 7 N 5.225362 0.000000 8 N 7.050151 2.253778 0.000000 9 N 7.614844 10.960602 13.052150 0.000000 10 C 3.212867 2.969907 4.411969 10.374919 0.000000 11 C 2.488272 4.469070 5.834427 10.046925 1.555573 12 C 3.591311 2.427730 3.601601 10.460352 1.547726 13 C 4.647682 3.294078 4.151065 11.797867 1.531821 14 C 2.992464 5.403117 6.896004 10.062945 2.546799 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514757 4.082663 4.243379 12.911666 2.561610 17 C 5.450045 3.619081 4.525497 12.160045 2.551310 18 C 1.380651 6.098842 7.853452 6.862629 4.405066 19 C 6.840149 4.972802 4.702722 14.201487 3.854650 20 C 6.787304 4.587940 4.959959 13.510324 3.842446 21 C 6.101796 2.198885 1.322839 12.518686 3.526180 22 C 2.315790 6.493417 7.948683 7.761831 4.760171 23 C 7.360923 5.157996 5.022161 14.445913 4.320777 24 C 2.460618 6.875486 8.792224 5.387743 5.526990 25 C 6.532717 1.321998 1.355526 12.113165 4.072702 26 C 3.739838 8.073454 9.903020 4.831535 6.815489 27 C 2.842032 6.699624 8.797301 4.832310 5.589224 28 C 4.878040 8.966000 10.884227 3.509087 7.921410 29 C 4.226327 7.747074 9.885333 3.508827 6.890279 30 C 5.071021 8.819101 10.875238 2.595990 7.952597 31 C 6.474973 9.978708 12.060604 1.158044 9.282781 32 H 3.328704 4.933724 5.913551 10.941294 2.140817 33 H 3.035369 2.721086 4.204861 9.489700 2.159668 34 H 3.997080 3.302526 3.914461 11.067869 2.200609 35 H 2.751842 5.337170 7.093658 9.272190 2.809908 36 H 4.032466 5.492058 6.787171 11.025301 2.769115 37 H 3.215186 6.409159 7.848755 10.085248 3.494348 38 H 3.798357 2.055042 4.152641 9.742036 1.936748 39 H 5.212520 3.576126 4.907184 11.445999 2.725015 40 H 7.583196 5.776628 5.184801 15.052151 4.715175 41 H 7.523301 5.202405 5.604467 13.909096 4.717944 42 H 6.401415 3.226317 2.155155 13.074501 3.916599 43 H 3.358685 7.324006 8.676299 7.724984 5.770632 44 H 7.265866 2.101910 2.150981 12.362324 4.910845 45 H 4.092479 8.464350 10.136025 5.635981 7.100370 46 H 2.469705 5.934420 8.094009 5.651556 4.806096 47 H 5.842805 9.922906 11.778992 3.488853 8.902497 48 H 4.861620 7.895586 10.096739 3.487798 7.224781 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840986 4.494032 17 C 3.548537 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424891 5.880403 4.269850 2.216357 19 C 4.441314 4.372700 2.449605 4.854388 5.829369 20 C 4.723046 4.816337 2.436794 4.643024 6.144894 21 C 4.797908 2.527950 3.431161 6.002966 5.393881 22 C 3.914111 4.506011 6.162181 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162048 6.512681 24 C 4.940031 5.572445 7.019644 5.312290 3.585314 25 C 5.598239 3.473840 4.010422 6.515942 6.180156 26 C 6.159274 6.717892 8.317086 6.569253 4.720260 27 C 5.225174 5.824393 7.024717 5.364591 4.127700 28 C 7.354377 7.857421 9.422431 7.643473 5.971429 29 C 6.588551 7.106102 8.298946 6.631612 5.513345 30 C 7.537471 8.025589 9.413563 7.669325 6.301404 31 C 8.921389 9.363551 10.722143 8.981326 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033286 35 H 2.160537 4.172177 3.510129 1.090486 2.737818 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722434 38 H 3.227511 2.449938 2.685974 3.766271 3.750232 39 H 3.735007 3.917205 2.133553 3.577353 4.908377 40 H 5.159447 5.044433 3.426071 5.646103 6.479836 41 H 5.604015 5.735709 3.423558 5.339397 6.999064 42 H 4.941995 2.860827 3.752113 6.229909 5.528647 43 H 4.948877 5.363723 7.158859 5.825773 3.494298 44 H 6.457714 4.456933 4.797648 7.243119 7.037776 45 H 6.334166 6.888055 8.583626 6.863339 4.839155 46 H 4.580788 5.215290 6.173514 4.622980 3.727909 47 H 8.291579 8.765483 10.410267 8.612255 6.866433 48 H 7.060291 7.543219 8.550212 6.972217 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402078 4.185361 6.869816 4.129199 4.805148 22 C 6.652101 7.247074 1.368373 8.007709 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910844 7.745804 1.475049 9.258111 9.116969 25 C 4.534248 4.153594 7.384468 5.130807 4.785965 26 C 9.125761 9.106612 2.508055 10.487246 10.473685 27 C 8.099206 7.516199 2.484381 9.395357 8.888531 28 C 10.321739 10.101008 3.778912 11.674637 11.479446 29 C 9.422694 8.687730 3.763801 10.700491 10.047363 30 C 10.454069 9.913443 4.266664 11.770857 11.286148 31 C 11.808067 11.139149 5.704594 13.109405 12.500483 32 H 2.765946 3.846529 4.315013 3.985864 4.811421 33 H 4.123114 4.471006 3.659660 5.449165 5.722610 34 H 2.942031 4.210157 4.680642 4.229903 5.209971 35 H 4.551615 3.774511 4.071401 5.567799 4.933597 36 H 3.381415 2.958690 5.335336 4.156485 3.803196 37 H 4.574513 4.589586 4.290071 5.532188 5.540495 38 H 3.962720 2.851588 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335477 4.693727 7.094906 3.997500 5.204970 43 H 7.567644 8.282150 2.213683 8.914742 9.544902 44 H 5.408499 4.672900 8.125114 5.877467 5.188536 45 H 9.249204 9.498275 2.735441 10.614043 10.840227 46 H 7.330504 6.551092 2.673395 8.581733 7.912429 47 H 11.257775 11.134421 4.655195 12.619612 12.511547 48 H 9.761877 8.771609 4.633866 10.983992 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756581 8.826068 0.000000 24 C 7.934339 2.536680 9.768363 0.000000 25 C 2.091511 7.702234 5.217839 8.162798 0.000000 26 C 9.018196 3.022595 11.072160 1.401365 9.328247 27 C 8.099997 3.766754 9.714103 1.400856 7.980357 28 C 10.094481 4.404392 12.174932 2.421961 10.202362 29 C 9.280777 4.948088 10.948935 2.422024 8.981755 30 C 10.212209 5.203035 12.118496 2.791753 10.044102 31 C 11.474538 6.616787 13.395522 4.229700 11.163036 32 H 4.769769 4.230506 4.838553 5.697218 5.924846 33 H 3.245750 3.817188 6.102059 4.692286 3.888669 34 H 2.642764 4.444639 5.188137 5.971806 4.134688 35 H 6.321311 4.869951 5.694297 4.863357 6.510836 36 H 5.984560 5.798471 4.302630 6.375290 6.461715 37 H 6.875156 4.677860 5.930695 5.330829 7.535784 38 H 3.770886 5.622236 5.057095 5.622971 3.251047 39 H 4.680594 7.217161 3.372270 7.354243 4.238196 40 H 4.581326 8.524385 2.163054 9.986771 5.829429 41 H 5.641954 9.388798 2.141532 9.781211 5.300239 42 H 1.081185 6.861778 4.882244 8.273520 3.152428 43 H 7.557390 1.079922 9.796675 2.941689 8.488261 44 H 3.135850 8.551611 5.751298 8.774885 1.080504 45 H 9.162829 2.726979 11.317248 2.161991 9.694793 46 H 7.454608 4.031062 8.803279 2.146684 7.218596 47 H 10.968956 5.068211 13.169585 3.406310 11.139150 48 H 9.609927 5.890334 11.100704 3.406705 9.085892 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075690 7.531515 8.391743 33 H 5.792510 4.971300 6.891902 6.215602 7.072713 34 H 7.002695 6.439354 8.235051 7.760618 8.567912 35 H 6.183731 4.662313 7.124152 5.845656 6.978153 36 H 7.651032 6.349307 8.708658 7.584831 8.678708 37 H 6.461466 5.534617 7.555083 6.775350 7.690707 38 H 6.961895 5.267023 7.824647 6.356952 7.560515 39 H 8.745047 6.945522 9.631514 8.025122 9.310909 40 H 11.157693 10.230730 12.393451 11.562699 12.577947 41 H 11.162465 9.422369 12.094527 10.502162 11.793656 42 H 9.287616 8.600544 10.443524 9.836018 10.691567 43 H 2.916134 4.304237 4.246811 5.302417 5.276919 44 H 9.947046 8.448451 10.720345 9.340892 10.442151 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398332 3.329250 0.000000 34 H 9.946598 2.562208 1.782545 0.000000 35 H 8.226736 3.061651 4.269417 4.699613 0.000000 36 H 9.963270 2.502436 4.747917 4.521914 1.777485 37 H 9.003308 2.488118 4.909124 4.831507 1.774753 38 H 8.740977 4.038715 2.567893 3.507068 3.450582 39 H 10.467898 4.300911 4.513770 4.670743 3.444587 40 H 13.942987 4.520701 6.127514 4.696286 6.453955 41 H 12.943874 5.785608 6.577216 6.217407 5.484785 42 H 12.000597 4.678429 3.636500 2.534681 6.707153 43 H 6.618990 5.166603 4.632097 5.206479 5.932549 44 H 11.472970 6.864986 4.778286 5.186482 7.124797 45 H 4.587357 6.825838 5.997060 7.006751 6.639165 46 H 4.600729 5.592521 4.467681 5.939451 3.821914 47 H 2.674336 8.951078 7.786635 9.075145 8.138879 48 H 2.673181 8.067930 6.701238 8.300491 6.074041 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801171 0.000000 39 H 3.095296 4.632519 2.390031 0.000000 40 H 4.975785 6.201094 5.988405 4.955787 0.000000 41 H 4.460379 6.230057 4.724910 2.501819 4.297649 42 H 6.205288 6.991499 4.582172 5.346280 4.212399 43 H 6.842734 5.655005 6.600558 8.272119 9.365278 44 H 7.148479 8.296886 3.768105 4.599085 6.604739 45 H 7.950794 6.661191 7.482002 9.248869 11.196674 46 H 5.533187 4.945273 4.345703 5.923617 9.468733 47 H 9.688951 8.460613 8.858926 10.691125 13.301308 48 H 7.840297 7.199074 6.449429 8.003738 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127930 0.000000 43 H 10.431173 7.513007 0.000000 44 H 5.503104 4.168857 9.340947 0.000000 45 H 11.600620 9.310493 2.267122 10.392897 0.000000 46 H 8.400481 8.022493 4.774029 7.655080 4.295394 47 H 13.147666 11.271213 4.702805 11.667628 2.461275 48 H 10.446545 10.255673 6.322289 9.330526 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729289515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000754 -0.000003181 -0.000001978 2 9 0.000000511 -0.000002420 -0.000000137 3 9 -0.000000279 0.000001278 0.000000618 4 8 -0.000000325 0.000001420 0.000000668 5 7 0.000000090 -0.000001141 0.000003061 6 7 0.000000203 -0.000000173 -0.000001545 7 7 -0.000000335 0.000000234 0.000003941 8 7 -0.000000073 -0.000001218 0.000005277 9 7 -0.000000472 0.000002759 -0.000001094 10 6 -0.000000003 0.000000015 0.000000246 11 6 0.000000205 -0.000000436 -0.000001572 12 6 0.000000180 -0.000001415 0.000001478 13 6 -0.000000061 0.000000350 0.000000370 14 6 -0.000000037 0.000001025 -0.000002739 15 6 0.000000252 -0.000001101 -0.000001627 16 6 0.000000140 -0.000000878 0.000000164 17 6 -0.000000454 0.000001924 0.000000620 18 6 0.000000418 -0.000001131 -0.000001667 19 6 0.000000098 -0.000000603 0.000000210 20 6 -0.000000508 0.000002253 0.000000756 21 6 0.000000135 -0.000001994 0.000003928 22 6 0.000000672 -0.000002732 -0.000002006 23 6 -0.000000232 0.000000988 0.000000517 24 6 0.000000114 -0.000000319 -0.000001577 25 6 -0.000000307 0.000000073 0.000005261 26 6 0.000000290 -0.000001138 -0.000002012 27 6 -0.000000192 0.000001317 -0.000000999 28 6 0.000000193 -0.000000359 -0.000001854 29 6 -0.000000394 0.000002121 -0.000000925 30 6 -0.000000142 0.000001289 -0.000001346 31 6 -0.000000388 0.000002081 -0.000001167 32 1 0.000000399 -0.000001433 -0.000001915 33 1 0.000000191 -0.000001432 0.000001585 34 1 0.000000455 -0.000002595 0.000001043 35 1 -0.000000255 0.000002007 -0.000002402 36 1 -0.000000141 0.000001480 -0.000002700 37 1 0.000000113 0.000000661 -0.000004024 38 1 -0.000000433 0.000001538 0.000001883 39 1 -0.000000635 0.000002902 0.000000817 40 1 0.000000321 -0.000001597 0.000000056 41 1 -0.000000757 0.000003478 0.000000990 42 1 0.000000420 -0.000003146 0.000003463 43 1 0.000000875 -0.000003739 -0.000002050 44 1 -0.000000596 0.000001031 0.000006218 45 1 0.000000640 -0.000002391 -0.000002408 46 1 -0.000000338 0.000001961 -0.000000748 47 1 0.000000337 -0.000000997 -0.000002165 48 1 -0.000000649 0.000003384 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 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= -3.64D-11 DEPred=-3.35D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.45747188D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83493 0.16507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 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0.00300 D80 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95709 0.00000 0.00000 -0.00000 0.00000 -2.95708 D90 0.18458 0.00000 0.00000 -0.00000 0.00000 0.18458 D91 0.19267 0.00000 0.00000 -0.00000 0.00000 0.19268 D92 -2.94885 0.00000 0.00000 -0.00000 0.00000 -2.94885 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12436 0.00000 -0.00000 0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.381051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550688 2.613054 2 9 0 -3.555460 -0.924289 1.740452 3 9 0 -6.938796 -0.986718 -1.491139 4 8 0 -0.783504 0.306816 -1.221866 5 7 0 -2.203790 2.004651 0.784483 6 7 0 1.569206 -1.036957 0.238669 7 7 0 -1.994672 2.742605 -0.325310 8 7 0 -3.829736 3.466288 0.764800 9 7 0 8.696822 0.780391 -1.731151 10 6 0 -1.506664 -0.179496 -0.116713 11 6 0 -0.867565 -1.537866 0.290951 12 6 0 -1.387741 0.834064 1.046906 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783451 -2.491126 -0.903803 15 6 0 0.498721 -1.349537 0.899596 16 6 0 -3.934628 -0.764335 0.453197 17 6 0 -3.420326 -0.237590 -1.803042 18 6 0 2.669099 -0.932657 1.066652 19 6 0 -5.270063 -0.968432 0.152987 20 6 0 -4.752097 -0.433370 -2.158062 21 6 0 -3.306618 2.438580 1.412925 22 6 0 2.416192 -1.173727 2.389666 23 6 0 -5.651862 -0.795522 -1.168835 24 6 0 3.973885 -0.574163 0.479467 25 6 0 -2.993504 3.608020 -0.292592 26 6 0 5.158068 -0.666403 1.223124 27 6 0 4.034254 -0.131992 -0.848403 28 6 0 6.375321 -0.316872 0.660572 29 6 0 5.247064 0.218547 -1.422328 30 6 0 6.420959 0.127781 -0.666390 31 6 0 7.681620 0.489262 -1.256099 32 1 0 -1.519496 -1.969440 1.057609 33 1 0 -0.343410 1.144277 1.131738 34 1 0 -1.718790 0.407360 1.993567 35 1 0 -0.125089 -2.073236 -1.666094 36 1 0 -1.773495 -2.650971 -1.336798 37 1 0 -0.383528 -3.455380 -0.583211 38 1 0 -1.026490 1.241695 -1.341719 39 1 0 -2.695109 0.039263 -2.559140 40 1 0 -5.980299 -1.248900 0.920514 41 1 0 -5.093699 -0.310238 -3.178589 42 1 0 -3.674677 1.985519 2.322996 43 1 0 3.095483 -1.143375 3.228638 44 1 0 -3.115064 4.364801 -1.054166 45 1 0 5.135339 -1.024968 2.246387 46 1 0 3.117387 -0.064807 -1.421906 47 1 0 7.289535 -0.391450 1.238433 48 1 0 5.290728 0.562913 -2.449461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531291 4.239657 6.295503 0.000000 5 N 4.975460 3.364458 6.045414 2.987523 0.000000 6 N 2.561247 5.341372 8.682215 3.078008 4.876965 7 N 5.885791 4.488825 6.301696 2.864230 1.349055 8 N 7.044977 4.506029 5.880883 4.817535 2.186429 9 N 9.345261 12.848205 15.736989 9.505799 11.253913 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114853 6.351335 2.387160 3.818179 12 C 3.569771 2.876077 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138973 6.363685 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981309 4.308990 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260928 9.942679 4.323664 5.696704 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593080 21 C 5.820153 3.387933 5.775723 4.225240 1.341441 22 C 1.715290 6.012015 10.129730 5.047101 5.832918 23 C 7.480435 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642232 11.096851 5.128685 6.701267 25 C 7.009096 4.999089 6.173610 4.079902 2.086752 26 C 4.698521 8.732680 12.401772 6.498262 7.843716 27 C 4.972871 8.058143 11.025040 4.852094 6.792993 28 C 6.073786 10.007773 13.503492 7.428415 8.888530 29 C 6.290300 9.423040 12.245513 6.034545 7.973419 30 C 6.755978 10.316428 13.431507 7.228063 8.945053 31 C 8.189679 11.715349 14.696609 8.467159 10.206944 32 H 2.789427 2.388255 6.068828 3.304396 4.041813 33 H 3.266470 3.868690 7.410785 2.536627 2.078904 34 H 3.217341 2.282698 6.429237 3.350206 2.061176 35 H 4.400419 4.969113 6.902009 2.509083 5.191867 36 H 4.818660 3.953012 5.428987 3.121184 5.134180 37 H 3.891866 4.676214 7.063297 3.836923 5.915731 38 H 5.159590 4.537285 6.320089 0.973348 2.547326 39 H 6.418895 4.489447 4.494679 2.348217 3.909471 40 H 6.953987 2.580216 2.608357 5.832386 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423672 42 H 5.677665 2.969942 5.834063 4.872676 2.128591 43 H 2.451438 6.818925 11.089978 6.079193 6.630706 44 H 7.964967 5.998192 6.591709 4.683112 3.127517 45 H 4.424201 8.706095 12.639434 6.988213 8.073324 46 H 4.904725 7.434117 10.098590 3.923655 6.120925 47 H 6.774718 10.869676 14.500011 8.468447 9.801560 48 H 7.116438 9.900616 12.364506 6.202328 8.288836 6 7 8 9 10 6 N 0.000000 7 N 5.225360 0.000000 8 N 7.050149 2.253778 0.000000 9 N 7.614844 10.960598 13.052144 0.000000 10 C 3.212867 2.969906 4.411969 10.374918 0.000000 11 C 2.488272 4.469070 5.834428 10.046925 1.555573 12 C 3.591309 2.427730 3.601601 10.460348 1.547726 13 C 4.647682 3.294077 4.151066 11.797866 1.531821 14 C 2.992465 5.403116 6.896005 10.062947 2.546799 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514757 4.082663 4.243379 12.911665 2.561610 17 C 5.450046 3.619080 4.525499 12.160046 2.551310 18 C 1.380651 6.098842 7.853451 6.862628 4.405065 19 C 6.840149 4.972801 4.702723 14.201486 3.854650 20 C 6.787305 4.587940 4.959960 13.510325 3.842446 21 C 6.101795 2.198885 1.322839 12.518681 3.526181 22 C 2.315790 6.493418 7.948682 7.761831 4.760171 23 C 7.360923 5.157996 5.022162 14.445914 4.320777 24 C 2.460618 6.875485 8.792222 5.387743 5.526989 25 C 6.532715 1.321998 1.355526 12.113160 4.072702 26 C 3.739838 8.073455 9.903020 4.831535 6.815489 27 C 2.842032 6.699618 8.797294 4.832310 5.589222 28 C 4.878039 8.966000 10.884226 3.509087 7.921410 29 C 4.226327 7.747068 9.885325 3.508827 6.890277 30 C 5.071021 8.819098 10.875233 2.595990 7.952596 31 C 6.474973 9.978705 12.060598 1.158044 9.282780 32 H 3.328704 4.933724 5.913551 10.941294 2.140817 33 H 3.035367 2.721086 4.204860 9.489696 2.159667 34 H 3.997079 3.302526 3.914461 11.067865 2.200609 35 H 2.751842 5.337169 7.093658 9.272191 2.809908 36 H 4.032467 5.492057 6.787172 11.025302 2.769114 37 H 3.215187 6.409159 7.848756 10.085251 3.494348 38 H 3.798357 2.055042 4.152641 9.742035 1.936748 39 H 5.212520 3.576125 4.907185 11.446000 2.725015 40 H 7.583196 5.776627 5.184802 15.052150 4.715175 41 H 7.523302 5.202405 5.604468 13.909098 4.717944 42 H 6.401414 3.226317 2.155155 13.074495 3.916600 43 H 3.358685 7.324007 8.676299 7.724984 5.770632 44 H 7.265865 2.101910 2.150981 12.362319 4.910845 45 H 4.092478 8.464354 10.136027 5.635981 7.100371 46 H 2.469705 5.934411 8.094000 5.651556 4.806093 47 H 5.842805 9.922908 11.778992 3.488853 8.902497 48 H 4.861620 7.895577 10.096729 3.487798 7.224779 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494032 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424889 5.880403 4.269850 2.216357 19 C 4.441314 4.372700 2.449605 4.854389 5.829368 20 C 4.723046 4.816337 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431162 6.002967 5.393881 22 C 3.914111 4.506011 6.162181 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162049 6.512681 24 C 4.940031 5.572443 7.019644 5.312291 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159273 6.717891 8.317086 6.569252 4.720260 27 C 5.225174 5.824388 7.024716 5.364594 4.127700 28 C 7.354376 7.857420 9.422431 7.643472 5.971429 29 C 6.588551 7.106097 8.298945 6.631615 5.513346 30 C 7.537471 8.025586 9.413562 7.669326 6.301404 31 C 8.921389 9.363548 10.722143 8.981328 7.721543 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033285 35 H 2.160537 4.172177 3.510130 1.090486 2.737818 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750232 39 H 3.735007 3.917205 2.133553 3.577352 4.908378 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604015 5.735709 3.423558 5.339397 6.999064 42 H 4.941996 2.860827 3.752114 6.229910 5.528646 43 H 4.948877 5.363723 7.158859 5.825773 3.494298 44 H 6.457713 4.456933 4.797647 7.243118 7.037776 45 H 6.334165 6.888057 8.583627 6.863336 4.839155 46 H 4.580789 5.215283 6.173513 4.622985 3.727909 47 H 8.291579 8.765483 10.410267 8.612254 6.866432 48 H 7.060291 7.543213 8.550211 6.972221 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185362 6.869814 4.129200 4.805149 22 C 6.652100 7.247075 1.368373 8.007708 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745804 1.475049 9.258111 9.116970 25 C 4.534247 4.153595 7.384468 5.130806 4.785965 26 C 9.125760 9.106613 2.508055 10.487246 10.473685 27 C 8.099204 7.516199 2.484381 9.395357 8.888532 28 C 10.321739 10.101009 3.778912 11.674637 11.479447 29 C 9.422692 8.687730 3.763800 10.700491 10.047364 30 C 10.454068 9.913444 4.266664 11.770856 11.286149 31 C 11.808066 11.139150 5.704593 13.109404 12.500484 32 H 2.765946 3.846528 4.315013 3.985863 4.811420 33 H 4.123114 4.471006 3.659659 5.449165 5.722610 34 H 2.942031 4.210157 4.680640 4.229902 5.209971 35 H 4.551616 3.774512 4.071402 5.567800 4.933598 36 H 3.381417 2.958689 5.335337 4.156487 3.803196 37 H 4.574514 4.589586 4.290071 5.532189 5.540495 38 H 3.962720 2.851588 4.917869 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400547 1.083203 42 H 3.335479 4.693729 7.094904 3.997502 5.204972 43 H 7.567643 8.282150 2.213683 8.914740 9.544902 44 H 5.408499 4.672900 8.125113 5.877467 5.188536 45 H 9.249204 9.498275 2.735441 10.614043 10.840228 46 H 7.330503 6.551092 2.673395 8.581733 7.912429 47 H 11.257774 11.134422 4.655195 12.619612 12.511548 48 H 9.761876 8.771609 4.633866 10.983991 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756582 8.826068 0.000000 24 C 7.934336 2.536680 9.768363 0.000000 25 C 2.091511 7.702235 5.217839 8.162796 0.000000 26 C 9.018196 3.022595 11.072160 1.401365 9.328248 27 C 8.099991 3.766753 9.714103 1.400856 7.980351 28 C 10.094479 4.404392 12.174933 2.421961 10.202362 29 C 9.280770 4.948087 10.948936 2.422024 8.981748 30 C 10.212204 5.203035 12.118497 2.791753 10.044098 31 C 11.474533 6.616787 13.395522 4.229700 11.163031 32 H 4.769769 4.230506 4.838552 5.697218 5.924846 33 H 3.245750 3.817188 6.102059 4.692284 3.888669 34 H 2.642764 4.444638 5.188137 5.971803 4.134688 35 H 6.321311 4.869951 5.694299 4.863358 6.510836 36 H 5.984562 5.798471 4.302631 6.375291 6.461714 37 H 6.875156 4.677860 5.930695 5.330830 7.535784 38 H 3.770886 5.622238 5.057095 5.622971 3.251047 39 H 4.680595 7.217162 3.372270 7.354244 4.238197 40 H 4.581327 8.524384 2.163054 9.986770 5.829429 41 H 5.641955 9.388799 2.141532 9.781212 5.300239 42 H 1.081185 6.861776 4.882247 8.273517 3.152428 43 H 7.557389 1.079922 9.796674 2.941689 8.488261 44 H 3.135850 8.551611 5.751297 8.774884 1.080504 45 H 9.162831 2.726980 11.317248 2.161991 9.694796 46 H 7.454600 4.031062 8.803279 2.146684 7.218587 47 H 10.968955 5.068212 13.169585 3.406310 11.139151 48 H 9.609918 5.890334 11.100704 3.406705 9.085883 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152499 8.075690 7.531515 8.391743 33 H 5.792510 4.971294 6.891901 6.215595 7.072710 34 H 7.002694 6.439349 8.235049 7.760613 8.567909 35 H 6.183730 4.662316 7.124151 5.845659 6.978154 36 H 7.651031 6.349310 8.708657 7.584834 8.678709 37 H 6.461465 5.534622 7.555083 6.775355 7.690710 38 H 6.961897 5.267020 7.824648 6.356950 7.560514 39 H 8.745049 6.945522 9.631515 8.025123 9.310910 40 H 11.157692 10.230729 12.393450 11.562698 12.577946 41 H 11.162466 9.422370 12.094529 10.502164 11.793657 42 H 9.287615 8.600538 10.443521 9.836011 10.691562 43 H 2.916135 4.304236 4.246811 5.302416 5.276919 44 H 9.947048 8.448445 10.720345 9.340886 10.442147 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398328 3.329250 0.000000 34 H 9.946595 2.562208 1.782545 0.000000 35 H 8.226737 3.061651 4.269417 4.699613 0.000000 36 H 9.963271 2.502436 4.747917 4.521914 1.777485 37 H 9.003310 2.488117 4.909124 4.831507 1.774753 38 H 8.740976 4.038715 2.567893 3.507068 3.450581 39 H 10.467899 4.300910 4.513771 4.670743 3.444588 40 H 13.942986 4.520700 6.127514 4.696285 6.453956 41 H 12.943876 5.785607 6.577216 6.217407 5.484786 42 H 12.000591 4.678431 3.636500 2.534681 6.707154 43 H 6.618989 5.166603 4.632098 5.206478 5.932549 44 H 11.472966 6.864986 4.778286 5.186482 7.124796 45 H 4.587357 6.825837 5.997062 7.006752 6.639163 46 H 4.600729 5.592522 4.467672 5.939445 3.821919 47 H 2.674336 8.951077 7.786635 9.075144 8.138878 48 H 2.673181 8.067931 6.701230 8.300485 6.074045 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095295 4.632519 2.390031 0.000000 40 H 4.975787 6.201095 5.988404 4.955787 0.000000 41 H 4.460379 6.230057 4.724910 2.501819 4.297649 42 H 6.205290 6.991501 4.582173 5.346281 4.212401 43 H 6.842734 5.655005 6.600559 8.272120 9.365276 44 H 7.148478 8.296885 3.768105 4.599085 6.604739 45 H 7.950792 6.661188 7.482005 9.248870 11.196673 46 H 5.533192 4.945280 4.345698 5.923617 9.468732 47 H 9.688950 8.460612 8.858928 10.691127 13.301308 48 H 7.840301 7.199080 6.449425 8.003739 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127932 0.000000 43 H 10.431173 7.513005 0.000000 44 H 5.503104 4.168857 9.340948 0.000000 45 H 11.600621 9.310494 2.267123 10.392901 0.000000 46 H 8.400482 8.022485 4.774028 7.655070 4.295394 47 H 13.147667 11.271212 4.702805 11.667631 2.461275 48 H 10.446547 10.255664 6.322288 9.330516 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729811072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3442 3135. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000738 -0.000003135 -0.000001977 2 9 0.000000507 -0.000002426 -0.000000130 3 9 -0.000000266 0.000001279 0.000000615 4 8 -0.000000318 0.000001406 0.000000664 5 7 0.000000145 -0.000001139 0.000003042 6 7 0.000000268 -0.000000173 -0.000001542 7 7 -0.000000351 0.000000298 0.000003989 8 7 -0.000000121 -0.000001229 0.000005237 9 7 -0.000000450 0.000002745 -0.000001112 10 6 0.000000009 0.000000027 0.000000237 11 6 0.000000208 -0.000000447 -0.000001585 12 6 0.000000186 -0.000001415 0.000001486 13 6 -0.000000037 0.000000351 0.000000362 14 6 -0.000000036 0.000001019 -0.000002738 15 6 0.000000189 -0.000001135 -0.000001602 16 6 0.000000116 -0.000000894 0.000000186 17 6 -0.000000475 0.000001932 0.000000593 18 6 0.000000463 -0.000001083 -0.000001649 19 6 0.000000095 -0.000000613 0.000000195 20 6 -0.000000520 0.000002252 0.000000772 21 6 0.000000096 -0.000002002 0.000003918 22 6 0.000000686 -0.000002756 -0.000002061 23 6 -0.000000227 0.000000987 0.000000512 24 6 0.000000085 -0.000000317 -0.000001578 25 6 -0.000000255 0.000000061 0.000005269 26 6 0.000000241 -0.000001092 -0.000002022 27 6 -0.000000185 0.000001265 -0.000000964 28 6 0.000000187 -0.000000328 -0.000001836 29 6 -0.000000397 0.000002073 -0.000000936 30 6 -0.000000109 0.000001295 -0.000001368 31 6 -0.000000434 0.000002082 -0.000001139 32 1 0.000000398 -0.000001431 -0.000001910 33 1 0.000000199 -0.000001439 0.000001589 34 1 0.000000451 -0.000002599 0.000001047 35 1 -0.000000254 0.000002012 -0.000002404 36 1 -0.000000142 0.000001479 -0.000002702 37 1 0.000000114 0.000000660 -0.000004024 38 1 -0.000000439 0.000001541 0.000001886 39 1 -0.000000628 0.000002917 0.000000823 40 1 0.000000325 -0.000001603 0.000000054 41 1 -0.000000754 0.000003485 0.000000994 42 1 0.000000409 -0.000003163 0.000003466 43 1 0.000000870 -0.000003745 -0.000002052 44 1 -0.000000600 0.000001034 0.000006227 45 1 0.000000645 -0.000002356 -0.000002393 46 1 -0.000000324 0.000001937 -0.000000762 47 1 0.000000336 -0.000000966 -0.000002152 48 1 -0.000000644 0.000003349 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000046 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= 4.09D-11 DEPred=-1.38D-12 R=-2.96D+01 Trust test=-2.96D+01 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.51855269D-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: 0.24435 0.75565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 -0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 -0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 -0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 -0.00000 0.00000 0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 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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=-3.421335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550686 2.613054 2 9 0 -3.555461 -0.924291 1.740452 3 9 0 -6.938795 -0.986718 -1.491141 4 8 0 -0.783504 0.306817 -1.221865 5 7 0 -2.203791 2.004651 0.784485 6 7 0 1.569207 -1.036956 0.238669 7 7 0 -1.994673 2.742607 -0.325307 8 7 0 -3.829738 3.466287 0.764802 9 7 0 8.696823 0.780388 -1.731152 10 6 0 -1.506664 -0.179495 -0.116712 11 6 0 -0.867565 -1.537865 0.290951 12 6 0 -1.387742 0.834064 1.046908 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783450 -2.491125 -0.903803 15 6 0 0.498721 -1.349537 0.899595 16 6 0 -3.934629 -0.764335 0.453197 17 6 0 -3.420325 -0.237588 -1.803042 18 6 0 2.669100 -0.932656 1.066651 19 6 0 -5.270063 -0.968433 0.152986 20 6 0 -4.752096 -0.433369 -2.158063 21 6 0 -3.306620 2.438579 1.412926 22 6 0 2.416192 -1.173725 2.389666 23 6 0 -5.651862 -0.795522 -1.168837 24 6 0 3.973885 -0.574162 0.479467 25 6 0 -2.993505 3.608020 -0.292589 26 6 0 5.158067 -0.666399 1.223125 27 6 0 4.034255 -0.131996 -0.848405 28 6 0 6.375321 -0.316869 0.660573 29 6 0 5.247065 0.218542 -1.422330 30 6 0 6.420960 0.127779 -0.666391 31 6 0 7.681620 0.489259 -1.256101 32 1 0 -1.519496 -1.969440 1.057609 33 1 0 -0.343411 1.144277 1.131740 34 1 0 -1.718792 0.407359 1.993568 35 1 0 -0.125089 -2.073235 -1.666095 36 1 0 -1.773495 -2.650970 -1.336799 37 1 0 -0.383528 -3.455378 -0.583212 38 1 0 -1.026490 1.241697 -1.341717 39 1 0 -2.695108 0.039265 -2.559140 40 1 0 -5.980299 -1.248903 0.920512 41 1 0 -5.093698 -0.310236 -3.178590 42 1 0 -3.674680 1.985517 2.322996 43 1 0 3.095484 -1.143374 3.228638 44 1 0 -3.115065 4.364802 -1.054163 45 1 0 5.135338 -1.024960 2.246389 46 1 0 3.117388 -0.064815 -1.421908 47 1 0 7.289535 -0.391444 1.238434 48 1 0 5.290730 0.562904 -2.449464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531290 4.239657 6.295503 0.000000 5 N 4.975459 3.364459 6.045414 2.987523 0.000000 6 N 2.561247 5.341372 8.682215 3.078008 4.876966 7 N 5.885789 4.488826 6.301697 2.864230 1.349055 8 N 7.044977 4.506029 5.880882 4.817534 2.186429 9 N 9.345261 12.848206 15.736989 9.505800 11.253916 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114853 6.351335 2.387160 3.818179 12 C 3.569770 2.876077 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953253 4.138973 6.363684 2.815963 5.007962 15 C 1.744572 4.162243 7.820736 2.981309 4.308990 16 C 5.225165 1.351436 3.585376 3.725961 3.282200 17 C 6.219564 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260928 9.942679 4.323664 5.696705 19 C 6.536532 2.337062 2.342681 4.862683 4.317412 20 C 7.373674 4.107476 2.352155 4.144160 4.593080 21 C 5.820152 3.387933 5.775722 4.225240 1.341441 22 C 1.715290 6.012016 10.129730 5.047100 5.832917 23 C 7.480435 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642233 11.096851 5.128685 6.701268 25 C 7.009095 4.999089 6.173611 4.079902 2.086752 26 C 4.698521 8.732680 12.401772 6.498261 7.843715 27 C 4.972871 8.058145 11.025040 4.852096 6.792997 28 C 6.073786 10.007773 13.503491 7.428414 8.888531 29 C 6.290300 9.423042 12.245513 6.034546 7.973423 30 C 6.755978 10.316429 13.431507 7.228064 8.945055 31 C 8.189679 11.715351 14.696609 8.467159 10.206947 32 H 2.789427 2.388255 6.068828 3.304396 4.041813 33 H 3.266469 3.868690 7.410786 2.536627 2.078904 34 H 3.217340 2.282698 6.429237 3.350206 2.061176 35 H 4.400420 4.969113 6.902008 2.509083 5.191868 36 H 4.818660 3.953011 5.428986 3.121185 5.134180 37 H 3.891867 4.676214 7.063296 3.836923 5.915731 38 H 5.159589 4.537285 6.320088 0.973348 2.547326 39 H 6.418895 4.489447 4.494679 2.348217 3.909471 40 H 6.953987 2.580216 2.608357 5.832386 4.986595 41 H 8.325986 5.190396 2.590270 4.773604 5.423672 42 H 5.677664 2.969942 5.834062 4.872676 2.128591 43 H 2.451438 6.818926 11.089978 6.079192 6.630705 44 H 7.964965 5.998193 6.591710 4.683112 3.127517 45 H 4.424201 8.706095 12.639434 6.988212 8.073322 46 H 4.904726 7.434119 10.098590 3.923657 6.120932 47 H 6.774718 10.869676 14.500011 8.468447 9.801559 48 H 7.116438 9.900618 12.364506 6.202330 8.288842 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050150 2.253778 0.000000 9 N 7.614844 10.960601 13.052148 0.000000 10 C 3.212867 2.969906 4.411969 10.374918 0.000000 11 C 2.488272 4.469070 5.834428 10.046925 1.555573 12 C 3.591311 2.427730 3.601601 10.460351 1.547726 13 C 4.647682 3.294078 4.151066 11.797867 1.531821 14 C 2.992465 5.403116 6.896004 10.062946 2.546799 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514757 4.082663 4.243379 12.911665 2.561610 17 C 5.450046 3.619081 4.525498 12.160046 2.551310 18 C 1.380651 6.098842 7.853452 6.862628 4.405066 19 C 6.840149 4.972802 4.702723 14.201487 3.854650 20 C 6.787305 4.587940 4.959960 13.510324 3.842446 21 C 6.101796 2.198885 1.322839 12.518685 3.526181 22 C 2.315789 6.493417 7.948682 7.761831 4.760171 23 C 7.360923 5.157996 5.022162 14.445914 4.320777 24 C 2.460618 6.875486 8.792223 5.387743 5.526990 25 C 6.532716 1.321998 1.355526 12.113164 4.072702 26 C 3.739838 8.073454 9.903020 4.831535 6.815489 27 C 2.842032 6.699623 8.797299 4.832310 5.589223 28 C 4.878039 8.966000 10.884226 3.509087 7.921410 29 C 4.226327 7.747073 9.885331 3.508827 6.890278 30 C 5.071021 8.819101 10.875236 2.595990 7.952596 31 C 6.474973 9.978707 12.060602 1.158044 9.282780 32 H 3.328704 4.933724 5.913551 10.941293 2.140817 33 H 3.035368 2.721086 4.204861 9.489699 2.159667 34 H 3.997080 3.302526 3.914461 11.067868 2.200609 35 H 2.751842 5.337170 7.093658 9.272191 2.809908 36 H 4.032467 5.492058 6.787171 11.025301 2.769114 37 H 3.215187 6.409159 7.848756 10.085249 3.494348 38 H 3.798357 2.055042 4.152641 9.742036 1.936748 39 H 5.212520 3.576125 4.907184 11.446000 2.725015 40 H 7.583196 5.776628 5.184802 15.052151 4.715175 41 H 7.523302 5.202405 5.604468 13.909097 4.717944 42 H 6.401415 3.226317 2.155155 13.074499 3.916599 43 H 3.358684 7.324006 8.676299 7.724984 5.770632 44 H 7.265865 2.101910 2.150981 12.362322 4.910845 45 H 4.092479 8.464351 10.136025 5.635981 7.100370 46 H 2.469705 5.934418 8.094007 5.651556 4.806095 47 H 5.842805 9.922906 11.778992 3.488853 8.902497 48 H 4.861620 7.895583 10.096736 3.487798 7.224781 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840986 4.494032 17 C 3.548537 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424890 5.880403 4.269850 2.216357 19 C 4.441314 4.372700 2.449605 4.854388 5.829368 20 C 4.723046 4.816337 2.436794 4.643024 6.144894 21 C 4.797909 2.527950 3.431161 6.002967 5.393881 22 C 3.914111 4.506011 6.162181 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162048 6.512681 24 C 4.940031 5.572445 7.019644 5.312290 3.585314 25 C 5.598239 3.473840 4.010422 6.515942 6.180155 26 C 6.159273 6.717891 8.317086 6.569253 4.720260 27 C 5.225174 5.824391 7.024717 5.364592 4.127700 28 C 7.354377 7.857420 9.422431 7.643473 5.971429 29 C 6.588551 7.106101 8.298946 6.631613 5.513345 30 C 7.537471 8.025588 9.413563 7.669326 6.301404 31 C 8.921389 9.363550 10.722143 8.981327 7.721543 32 H 1.095004 2.806619 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033285 35 H 2.160537 4.172177 3.510129 1.090486 2.737818 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750232 39 H 3.735007 3.917205 2.133553 3.577353 4.908378 40 H 5.159447 5.044433 3.426071 5.646103 6.479836 41 H 5.604015 5.735709 3.423558 5.339397 6.999064 42 H 4.941996 2.860827 3.752113 6.229909 5.528647 43 H 4.948877 5.363722 7.158859 5.825773 3.494297 44 H 6.457713 4.456933 4.797648 7.243119 7.037775 45 H 6.334166 6.888055 8.583626 6.863338 4.839155 46 H 4.580788 5.215289 6.173514 4.622981 3.727909 47 H 8.291579 8.765482 10.410267 8.612254 6.866432 48 H 7.060291 7.543218 8.550212 6.972218 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402078 4.185362 6.869815 4.129200 4.805148 22 C 6.652100 7.247075 1.368373 8.007709 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910844 7.745804 1.475049 9.258111 9.116970 25 C 4.534248 4.153595 7.384468 5.130807 4.785965 26 C 9.125760 9.106612 2.508055 10.487246 10.473685 27 C 8.099205 7.516199 2.484381 9.395357 8.888532 28 C 10.321739 10.101009 3.778912 11.674637 11.479447 29 C 9.422693 8.687730 3.763800 10.700491 10.047364 30 C 10.454069 9.913444 4.266664 11.770857 11.286149 31 C 11.808067 11.139150 5.704593 13.109404 12.500483 32 H 2.765946 3.846529 4.315013 3.985864 4.811420 33 H 4.123114 4.471006 3.659659 5.449165 5.722611 34 H 2.942031 4.210157 4.680641 4.229902 5.209971 35 H 4.551615 3.774511 4.071402 5.567799 4.933597 36 H 3.381416 2.958690 5.335337 4.156486 3.803195 37 H 4.574513 4.589586 4.290071 5.532188 5.540495 38 H 3.962720 2.851588 4.917869 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400547 1.083203 42 H 3.335478 4.693728 7.094905 3.997501 5.204971 43 H 7.567643 8.282150 2.213683 8.914741 9.544902 44 H 5.408499 4.672900 8.125113 5.877467 5.188536 45 H 9.249204 9.498275 2.735441 10.614043 10.840228 46 H 7.330504 6.551092 2.673395 8.581733 7.912429 47 H 11.257774 11.134422 4.655195 12.619612 12.511547 48 H 9.761877 8.771610 4.633866 10.983992 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756581 8.826068 0.000000 24 C 7.934338 2.536680 9.768363 0.000000 25 C 2.091511 7.702234 5.217840 8.162797 0.000000 26 C 9.018195 3.022595 11.072160 1.401365 9.328247 27 C 8.099996 3.766754 9.714103 1.400856 7.980355 28 C 10.094480 4.404392 12.174932 2.421961 10.202362 29 C 9.280775 4.948087 10.948936 2.422024 8.981753 30 C 10.212207 5.203035 12.118497 2.791753 10.044101 31 C 11.474536 6.616787 13.395522 4.229700 11.163034 32 H 4.769769 4.230506 4.838552 5.697217 5.924846 33 H 3.245750 3.817188 6.102059 4.692285 3.888669 34 H 2.642764 4.444638 5.188137 5.971805 4.134688 35 H 6.321311 4.869951 5.694298 4.863357 6.510836 36 H 5.984561 5.798471 4.302630 6.375290 6.461715 37 H 6.875156 4.677860 5.930694 5.330829 7.535784 38 H 3.770886 5.622237 5.057095 5.622972 3.251047 39 H 4.680595 7.217162 3.372270 7.354244 4.238196 40 H 4.581327 8.524384 2.163054 9.986770 5.829430 41 H 5.641954 9.388798 2.141532 9.781211 5.300239 42 H 1.081185 6.861777 4.882246 8.273519 3.152428 43 H 7.557389 1.079922 9.796674 2.941689 8.488261 44 H 3.135850 8.551611 5.751298 8.774885 1.080504 45 H 9.162829 2.726979 11.317248 2.161991 9.694793 46 H 7.454606 4.031062 8.803279 2.146684 7.218594 47 H 10.968955 5.068211 13.169585 3.406310 11.139150 48 H 9.609924 5.890334 11.100704 3.406705 9.085890 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075690 7.531515 8.391743 33 H 5.792509 4.971298 6.891902 6.215600 7.072712 34 H 7.002694 6.439352 8.235050 7.760617 8.567911 35 H 6.183731 4.662314 7.124152 5.845657 6.978154 36 H 7.651032 6.349308 8.708658 7.584832 8.678708 37 H 6.461466 5.534619 7.555083 6.775351 7.690708 38 H 6.961896 5.267023 7.824647 6.356952 7.560515 39 H 8.745048 6.945522 9.631515 8.025123 9.310910 40 H 11.157692 10.230730 12.393450 11.562699 12.577947 41 H 11.162465 9.422370 12.094528 10.502163 11.793657 42 H 9.287616 8.600542 10.443523 9.836016 10.691566 43 H 2.916134 4.304237 4.246811 5.302417 5.276919 44 H 9.947047 8.448450 10.720345 9.340891 10.442150 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398331 3.329250 0.000000 34 H 9.946597 2.562208 1.782545 0.000000 35 H 8.226736 3.061651 4.269417 4.699613 0.000000 36 H 9.963270 2.502436 4.747917 4.521914 1.777485 37 H 9.003308 2.488118 4.909124 4.831507 1.774753 38 H 8.740977 4.038715 2.567893 3.507068 3.450582 39 H 10.467899 4.300911 4.513771 4.670743 3.444588 40 H 13.942987 4.520701 6.127514 4.696285 6.453955 41 H 12.943875 5.785608 6.577216 6.217407 5.484786 42 H 12.000595 4.678430 3.636500 2.534681 6.707153 43 H 6.618990 5.166603 4.632097 5.206478 5.932549 44 H 11.472969 6.864986 4.778286 5.186482 7.124796 45 H 4.587357 6.825838 5.997060 7.006751 6.639165 46 H 4.600729 5.592522 4.467679 5.939450 3.821915 47 H 2.674336 8.951077 7.786635 9.075145 8.138879 48 H 2.673181 8.067931 6.701236 8.300489 6.074042 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801171 0.000000 39 H 3.095295 4.632519 2.390031 0.000000 40 H 4.975786 6.201094 5.988404 4.955787 0.000000 41 H 4.460379 6.230057 4.724910 2.501819 4.297649 42 H 6.205289 6.991500 4.582172 5.346280 4.212400 43 H 6.842734 5.655005 6.600558 8.272120 9.365277 44 H 7.148478 8.296885 3.768105 4.599085 6.604740 45 H 7.950793 6.661190 7.482003 9.248869 11.196673 46 H 5.533189 4.945275 4.345702 5.923618 9.468733 47 H 9.688951 8.460613 8.858927 10.691126 13.301308 48 H 7.840298 7.199076 6.449429 8.003739 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127931 0.000000 43 H 10.431173 7.513006 0.000000 44 H 5.503104 4.168857 9.340947 0.000000 45 H 11.600621 9.310492 2.267122 10.392898 0.000000 46 H 8.400482 8.022491 4.774029 7.655077 4.295394 47 H 13.147666 11.271212 4.702805 11.667629 2.461275 48 H 10.446546 10.255671 6.322289 9.330524 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729364095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2441 778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000773 -0.000003175 -0.000001973 2 9 0.000000514 -0.000002399 -0.000000133 3 9 -0.000000283 0.000001292 0.000000632 4 8 -0.000000336 0.000001385 0.000000670 5 7 0.000000078 -0.000001136 0.000003067 6 7 0.000000165 -0.000000163 -0.000001576 7 7 -0.000000363 0.000000198 0.000003910 8 7 -0.000000059 -0.000001215 0.000005317 9 7 -0.000000463 0.000002802 -0.000001082 10 6 0.000000006 0.000000027 0.000000253 11 6 0.000000189 -0.000000443 -0.000001579 12 6 0.000000193 -0.000001417 0.000001478 13 6 -0.000000058 0.000000352 0.000000355 14 6 -0.000000036 0.000001019 -0.000002746 15 6 0.000000284 -0.000001096 -0.000001639 16 6 0.000000125 -0.000000887 0.000000163 17 6 -0.000000455 0.000001903 0.000000613 18 6 0.000000357 -0.000001126 -0.000001669 19 6 0.000000092 -0.000000580 0.000000205 20 6 -0.000000508 0.000002240 0.000000769 21 6 0.000000141 -0.000001954 0.000003956 22 6 0.000000675 -0.000002775 -0.000001949 23 6 -0.000000226 0.000000982 0.000000517 24 6 0.000000148 -0.000000324 -0.000001575 25 6 -0.000000304 0.000000056 0.000005234 26 6 0.000000327 -0.000001206 -0.000002014 27 6 -0.000000204 0.000001371 -0.000001012 28 6 0.000000200 -0.000000382 -0.000001936 29 6 -0.000000317 0.000002185 -0.000000868 30 6 -0.000000069 0.000001317 -0.000001376 31 6 -0.000000523 0.000002016 -0.000001117 32 1 0.000000399 -0.000001430 -0.000001916 33 1 0.000000199 -0.000001436 0.000001586 34 1 0.000000456 -0.000002588 0.000001038 35 1 -0.000000254 0.000002006 -0.000002398 36 1 -0.000000135 0.000001482 -0.000002698 37 1 0.000000111 0.000000663 -0.000004021 38 1 -0.000000430 0.000001548 0.000001876 39 1 -0.000000630 0.000002894 0.000000821 40 1 0.000000324 -0.000001587 0.000000058 41 1 -0.000000759 0.000003474 0.000000987 42 1 0.000000431 -0.000003134 0.000003453 43 1 0.000000872 -0.000003741 -0.000002056 44 1 -0.000000602 0.000001030 0.000006208 45 1 0.000000642 -0.000002421 -0.000002427 46 1 -0.000000354 0.000001986 -0.000000741 47 1 0.000000330 -0.000001022 -0.000002173 48 1 -0.000000664 0.000003408 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001709 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 0.000000079 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= 2.73D-12 DEPred=-3.42D-12 R=-7.97D-01 Trust test=-7.97D-01 RLast= 7.73D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.85120209D-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: 0.36379 0.63621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 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3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 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 0.000004 0.000004 YES Predicted change in Energy=-5.787551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550691 2.613053 2 9 0 -3.555459 -0.924289 1.740453 3 9 0 -6.938798 -0.986715 -1.491135 4 8 0 -0.783504 0.306814 -1.221868 5 7 0 -2.203787 2.004650 0.784482 6 7 0 1.569206 -1.036957 0.238668 7 7 0 -1.994669 2.742605 -0.325311 8 7 0 -3.829734 3.466288 0.764798 9 7 0 8.696821 0.780396 -1.731148 10 6 0 -1.506664 -0.179497 -0.116714 11 6 0 -0.867566 -1.537867 0.290950 12 6 0 -1.387739 0.834063 1.046905 13 6 0 -2.976276 -0.397514 -0.489787 14 6 0 -0.783451 -2.491127 -0.903804 15 6 0 0.498721 -1.349539 0.899595 16 6 0 -3.934628 -0.764334 0.453198 17 6 0 -3.420327 -0.237590 -1.803041 18 6 0 2.669099 -0.932658 1.066651 19 6 0 -5.270063 -0.968431 0.152989 20 6 0 -4.752099 -0.433369 -2.158060 21 6 0 -3.306616 2.438580 1.412923 22 6 0 2.416191 -1.173729 2.389666 23 6 0 -5.651863 -0.795520 -1.168832 24 6 0 3.973885 -0.574163 0.479467 25 6 0 -2.993501 3.608020 -0.292594 26 6 0 5.158067 -0.666401 1.223125 27 6 0 4.034254 -0.131992 -0.848403 28 6 0 6.375321 -0.316870 0.660574 29 6 0 5.247064 0.218548 -1.422327 30 6 0 6.420959 0.127783 -0.666389 31 6 0 7.681619 0.489265 -1.256097 32 1 0 -1.519497 -1.969441 1.057608 33 1 0 -0.343408 1.144275 1.131736 34 1 0 -1.718788 0.407359 1.993566 35 1 0 -0.125089 -2.073238 -1.666096 36 1 0 -1.773495 -2.650971 -1.336800 37 1 0 -0.383530 -3.455381 -0.583212 38 1 0 -1.026489 1.241694 -1.341720 39 1 0 -2.695111 0.039262 -2.559140 40 1 0 -5.980299 -1.248898 0.920517 41 1 0 -5.093701 -0.310236 -3.178587 42 1 0 -3.674676 1.985519 2.322994 43 1 0 3.095483 -1.143378 3.228637 44 1 0 -3.115061 4.364800 -1.054168 45 1 0 5.135338 -1.024966 2.246388 46 1 0 3.117387 -0.064809 -1.421906 47 1 0 7.289534 -0.391446 1.238435 48 1 0 5.290728 0.562913 -2.449460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531292 4.239657 6.295503 0.000000 5 N 4.975460 3.364459 6.045413 2.987523 0.000000 6 N 2.561247 5.341371 8.682216 3.078008 4.876963 7 N 5.885791 4.488826 6.301697 2.864230 1.349055 8 N 7.044978 4.506029 5.880880 4.817534 2.186429 9 N 9.345261 12.848203 15.736990 9.505799 11.253908 10 C 3.802586 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569771 2.876077 6.369547 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138974 6.363687 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981310 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260926 9.942679 4.323665 5.696703 19 C 6.536530 2.337062 2.342681 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593080 21 C 5.820153 3.387932 5.775720 4.225239 1.341441 22 C 1.715290 6.012013 10.129729 5.047102 5.832917 23 C 7.480434 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642230 11.096851 5.128685 6.701264 25 C 7.009097 4.999089 6.173610 4.079901 2.086752 26 C 4.698521 8.732678 12.401772 6.498262 7.843712 27 C 4.972871 8.058142 11.025041 4.852095 6.792990 28 C 6.073786 10.007771 13.503492 7.428415 8.888527 29 C 6.290300 9.423039 12.245514 6.034545 7.973416 30 C 6.755978 10.316426 13.431508 7.228063 8.945049 31 C 8.189679 11.715347 14.696610 8.467158 10.206939 32 H 2.789427 2.388255 6.068827 3.304396 4.041813 33 H 3.266471 3.868690 7.410785 2.536627 2.078904 34 H 3.217340 2.282698 6.429237 3.350206 2.061176 35 H 4.400419 4.969114 6.902012 2.509082 5.191867 36 H 4.818660 3.953013 5.428989 3.121183 5.134180 37 H 3.891866 4.676215 7.063298 3.836922 5.915731 38 H 5.159591 4.537286 6.320089 0.973348 2.547326 39 H 6.418896 4.489447 4.494679 2.348217 3.909470 40 H 6.953985 2.580216 2.608357 5.832386 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423672 42 H 5.677664 2.969941 5.834059 4.872676 2.128591 43 H 2.451438 6.818923 11.089977 6.079194 6.630705 44 H 7.964967 5.998193 6.591709 4.683111 3.127517 45 H 4.424201 8.706093 12.639434 6.988214 8.073321 46 H 4.904725 7.434117 10.098592 3.923655 6.120924 47 H 6.774718 10.869674 14.500011 8.468447 9.801556 48 H 7.116438 9.900615 12.364507 6.202328 8.288833 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050148 2.253778 0.000000 9 N 7.614843 10.960593 13.052139 0.000000 10 C 3.212867 2.969906 4.411969 10.374916 0.000000 11 C 2.488273 4.469070 5.834427 10.046925 1.555573 12 C 3.591308 2.427730 3.601601 10.460345 1.547726 13 C 4.647682 3.294078 4.151065 11.797866 1.531821 14 C 2.992466 5.403116 6.896004 10.062948 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514756 4.082664 4.243379 12.911664 2.561610 17 C 5.450047 3.619081 4.525497 12.160047 2.551310 18 C 1.380651 6.098841 7.853450 6.862628 4.405065 19 C 6.840149 4.972802 4.702721 14.201486 3.854650 20 C 6.787306 4.587940 4.959958 13.510326 3.842446 21 C 6.101793 2.198885 1.322839 12.518676 3.526180 22 C 2.315789 6.493417 7.948682 7.761831 4.760171 23 C 7.360924 5.157996 5.022160 14.445914 4.320777 24 C 2.460618 6.875482 8.792219 5.387743 5.526989 25 C 6.532714 1.321998 1.355526 12.113155 4.072702 26 C 3.739838 8.073451 9.903017 4.831535 6.815488 27 C 2.842032 6.699616 8.797292 4.832310 5.589221 28 C 4.878039 8.965996 10.884222 3.509087 7.921409 29 C 4.226327 7.747065 9.885322 3.508827 6.890276 30 C 5.071021 8.819094 10.875229 2.595990 7.952595 31 C 6.474973 9.978700 12.060594 1.158044 9.282778 32 H 3.328704 4.933724 5.913551 10.941294 2.140817 33 H 3.035365 2.721086 4.204861 9.489692 2.159667 34 H 3.997077 3.302526 3.914461 11.067862 2.200609 35 H 2.751843 5.337169 7.093658 9.272192 2.809908 36 H 4.032467 5.492057 6.787171 11.025303 2.769114 37 H 3.215188 6.409159 7.848755 10.085253 3.494348 38 H 3.798357 2.055041 4.152640 9.742033 1.936748 39 H 5.212522 3.576126 4.907183 11.446002 2.725015 40 H 7.583196 5.776628 5.184801 15.052149 4.715175 41 H 7.523303 5.202405 5.604465 13.909100 4.717944 42 H 6.401412 3.226317 2.155155 13.074491 3.916599 43 H 3.358684 7.324006 8.676298 7.724983 5.770632 44 H 7.265863 2.101910 2.150981 12.362314 4.910845 45 H 4.092478 8.464351 10.136024 5.635981 7.100370 46 H 2.469705 5.934409 8.093998 5.651556 4.806092 47 H 5.842805 9.922903 11.778988 3.488853 8.902496 48 H 4.861620 7.895574 10.096726 3.487798 7.224778 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840988 4.494031 17 C 3.548537 3.660881 1.395490 3.583319 4.888723 18 C 3.670965 4.424888 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829368 20 C 4.723046 4.816337 2.436794 4.643026 6.144894 21 C 4.797908 2.527950 3.431160 6.002966 5.393880 22 C 3.914111 4.506010 6.162181 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572441 7.019644 5.312291 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159273 6.717889 8.317085 6.569253 4.720260 27 C 5.225174 5.824386 7.024716 5.364594 4.127700 28 C 7.354377 7.857417 9.422431 7.643473 5.971429 29 C 6.588551 7.106095 8.298945 6.631615 5.513346 30 C 7.537471 8.025583 9.413562 7.669327 6.301404 31 C 8.921389 9.363544 10.722142 8.981328 7.721543 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897609 4.203669 3.033284 35 H 2.160537 4.172176 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750233 39 H 3.735007 3.917205 2.133553 3.577353 4.908378 40 H 5.159447 5.044433 3.426071 5.646105 6.479835 41 H 5.604015 5.735709 3.423558 5.339399 6.999064 42 H 4.941996 2.860827 3.752112 6.229909 5.528645 43 H 4.948877 5.363722 7.158858 5.825773 3.494297 44 H 6.457713 4.456933 4.797648 7.243118 7.037775 45 H 6.334166 6.888054 8.583626 6.863338 4.839155 46 H 4.580788 5.215282 6.173513 4.622985 3.727909 47 H 8.291579 8.765479 10.410266 8.612255 6.866432 48 H 7.060291 7.543210 8.550211 6.972221 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767523 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402077 4.185360 6.869813 4.129198 4.805147 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745805 1.475049 9.258110 9.116971 25 C 4.534248 4.153594 7.384466 5.130807 4.785964 26 C 9.125759 9.106613 2.508055 10.487245 10.473686 27 C 8.099204 7.516200 2.484380 9.395357 8.888533 28 C 10.321738 10.101010 3.778912 11.674636 11.479448 29 C 9.422692 8.687731 3.763800 10.700490 10.047365 30 C 10.454068 9.913445 4.266663 11.770856 11.286150 31 C 11.808065 11.139150 5.704593 13.109404 12.500485 32 H 2.765945 3.846528 4.315013 3.985863 4.811419 33 H 4.123114 4.471006 3.659657 5.449165 5.722610 34 H 2.942030 4.210156 4.680638 4.229902 5.209971 35 H 4.551618 3.774513 4.071402 5.567802 4.933601 36 H 3.381418 2.958690 5.335337 4.156489 3.803197 37 H 4.574514 4.589587 4.290072 5.532190 5.540496 38 H 3.962720 2.851588 4.917869 5.012656 4.165622 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335476 4.693726 7.094902 3.997499 5.204969 43 H 7.567641 8.282151 2.213682 8.914739 9.544902 44 H 5.408499 4.672900 8.125112 5.877467 5.188535 45 H 9.249202 9.498276 2.735440 10.614042 10.840228 46 H 7.330503 6.551093 2.673395 8.581733 7.912431 47 H 11.257773 11.134423 4.655195 12.619611 12.511548 48 H 9.761876 8.771611 4.633866 10.983991 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756580 8.826067 0.000000 24 C 7.934334 2.536680 9.768363 0.000000 25 C 2.091511 7.702234 5.217839 8.162793 0.000000 26 C 9.018192 3.022595 11.072160 1.401364 9.328244 27 C 8.099988 3.766753 9.714104 1.400856 7.980348 28 C 10.094476 4.404392 12.174933 2.421961 10.202358 29 C 9.280767 4.948087 10.948936 2.422024 8.981744 30 C 10.212201 5.203034 12.118497 2.791753 10.044094 31 C 11.474529 6.616787 13.395523 4.229699 11.163026 32 H 4.769769 4.230506 4.838552 5.697217 5.924846 33 H 3.245750 3.817188 6.102058 4.692281 3.888669 34 H 2.642764 4.444637 5.188136 5.971801 4.134688 35 H 6.321311 4.869951 5.694301 4.863358 6.510836 36 H 5.984561 5.798471 4.302633 6.375291 6.461714 37 H 6.875156 4.677860 5.930696 5.330831 7.535784 38 H 3.770886 5.622238 5.057095 5.622971 3.251046 39 H 4.680594 7.217163 3.372270 7.354246 4.238196 40 H 4.581325 8.524382 2.163054 9.986769 5.829429 41 H 5.641953 9.388799 2.141532 9.781213 5.300238 42 H 1.081185 6.861775 4.882243 8.273514 3.152428 43 H 7.557388 1.079922 9.796673 2.941689 8.488261 44 H 3.135850 8.551611 5.751297 8.774881 1.080504 45 H 9.162828 2.726980 11.317247 2.161991 9.694793 46 H 7.454598 4.031062 8.803280 2.146684 7.218585 47 H 10.968951 5.068211 13.169585 3.406310 11.139146 48 H 9.609915 5.890334 11.100705 3.406705 9.085879 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075690 7.531515 8.391743 33 H 5.792506 4.971291 6.891898 6.215592 7.072706 34 H 7.002691 6.439346 8.235046 7.760610 8.567906 35 H 6.183730 4.662316 7.124152 5.845659 6.978155 36 H 7.651032 6.349310 8.708658 7.584834 8.678710 37 H 6.461467 5.534623 7.555085 6.775356 7.690712 38 H 6.961896 5.267020 7.824647 6.356949 7.560513 39 H 8.745050 6.945524 9.631517 8.025125 9.310911 40 H 11.157690 10.230729 12.393449 11.562698 12.577945 41 H 11.162467 9.422372 12.094530 10.502166 11.793659 42 H 9.287612 8.600535 10.443518 9.836008 10.691559 43 H 2.916134 4.304236 4.246811 5.302416 5.276919 44 H 9.947044 8.448443 10.720341 9.340882 10.442143 45 H 1.084505 3.404044 2.133955 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398324 3.329251 0.000000 34 H 9.946591 2.562209 1.782545 0.000000 35 H 8.226737 3.061651 4.269416 4.699613 0.000000 36 H 9.963272 2.502436 4.747917 4.521915 1.777485 37 H 9.003312 2.488117 4.909123 4.831507 1.774753 38 H 8.740974 4.038715 2.567893 3.507068 3.450581 39 H 10.467901 4.300910 4.513771 4.670743 3.444589 40 H 13.942986 4.520700 6.127514 4.696285 6.453958 41 H 12.943878 5.785607 6.577216 6.217406 5.484789 42 H 12.000587 4.678430 3.636500 2.534681 6.707153 43 H 6.618989 5.166603 4.632097 5.206476 5.932548 44 H 11.472961 6.864986 4.778286 5.186482 7.124796 45 H 4.587357 6.825837 5.997059 7.006749 6.639164 46 H 4.600729 5.592522 4.467670 5.939443 3.821919 47 H 2.674336 8.951077 7.786631 9.075141 8.138879 48 H 2.673181 8.067931 6.701226 8.300482 6.074046 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963695 4.801171 0.000000 39 H 3.095294 4.632519 2.390031 0.000000 40 H 4.975789 6.201096 5.988405 4.955787 0.000000 41 H 4.460380 6.230058 4.724910 2.501819 4.297649 42 H 6.205290 6.991500 4.582172 5.346279 4.212398 43 H 6.842733 5.655005 6.600560 8.272121 9.365274 44 H 7.148477 8.296885 3.768105 4.599085 6.604739 45 H 7.950793 6.661190 7.482004 9.248871 11.196672 46 H 5.533191 4.945281 4.345698 5.923619 9.468732 47 H 9.688951 8.460614 8.858927 10.691128 13.301306 48 H 7.840301 7.199081 6.449424 8.003741 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.431174 7.513005 0.000000 44 H 5.503103 4.168857 9.340948 0.000000 45 H 11.600622 9.310491 2.267123 10.392898 0.000000 46 H 8.400484 8.022483 4.774028 7.655068 4.295394 47 H 13.147668 11.271208 4.702805 11.667626 2.461275 48 H 10.446549 10.255662 6.322288 9.330513 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730924760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2270 2110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2565 2041. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000789 -0.000003175 -0.000001992 2 9 0.000000497 -0.000002420 -0.000000158 3 9 -0.000000315 0.000001265 0.000000598 4 8 -0.000000322 0.000001427 0.000000687 5 7 0.000000005 -0.000001147 0.000003175 6 7 -0.000000020 -0.000000233 -0.000001547 7 7 -0.000000263 0.000000202 0.000003970 8 7 -0.000000054 -0.000001287 0.000005339 9 7 -0.000000578 0.000002706 -0.000001051 10 6 -0.000000053 -0.000000007 0.000000249 11 6 0.000000202 -0.000000438 -0.000001546 12 6 0.000000195 -0.000001415 0.000001465 13 6 -0.000000125 0.000000341 0.000000350 14 6 -0.000000034 0.000001031 -0.000002744 15 6 0.000000441 -0.000001040 -0.000001722 16 6 0.000000207 -0.000000856 0.000000098 17 6 -0.000000390 0.000001926 0.000000719 18 6 0.000000247 -0.000001148 -0.000001718 19 6 0.000000125 -0.000000614 0.000000238 20 6 -0.000000493 0.000002262 0.000000725 21 6 0.000000177 -0.000001988 0.000003848 22 6 0.000000655 -0.000002756 -0.000001819 23 6 -0.000000241 0.000000983 0.000000551 24 6 0.000000224 -0.000000302 -0.000001563 25 6 -0.000000386 0.000000148 0.000005232 26 6 0.000000417 -0.000001103 -0.000001956 27 6 -0.000000203 0.000001334 -0.000001130 28 6 0.000000136 -0.000000378 -0.000001768 29 6 -0.000000437 0.000002102 -0.000000965 30 6 -0.000000286 0.000001240 -0.000001270 31 6 -0.000000079 0.000002187 -0.000001306 32 1 0.000000411 -0.000001432 -0.000001923 33 1 0.000000185 -0.000001431 0.000001590 34 1 0.000000462 -0.000002576 0.000001017 35 1 -0.000000265 0.000001999 -0.000002390 36 1 -0.000000132 0.000001479 -0.000002701 37 1 0.000000112 0.000000660 -0.000004029 38 1 -0.000000427 0.000001537 0.000001868 39 1 -0.000000644 0.000002909 0.000000819 40 1 0.000000316 -0.000001604 0.000000054 41 1 -0.000000768 0.000003482 0.000000971 42 1 0.000000438 -0.000003127 0.000003413 43 1 0.000000890 -0.000003738 -0.000002042 44 1 -0.000000593 0.000001040 0.000006209 45 1 0.000000628 -0.000002376 -0.000002411 46 1 -0.000000351 0.000001947 -0.000000743 47 1 0.000000343 -0.000000984 -0.000002169 48 1 -0.000000642 0.000003368 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001706 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 0.000000029 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= -4.55D-13 DEPred=-5.79D-12 R= 7.86D-02 Trust test= 7.86D-02 RLast= 8.10D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.02342899D-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=F Rises=F RFO-DIIS coefs: 0.85694 0.14306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 -0.00000 -0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 -0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 0.00000 -0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 0.00000 2.11466 A50 2.12638 -0.00000 -0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 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0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 -0.00000 -0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 0.00000 -0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D5 -2.90006 0.00000 -0.00000 -0.00000 -0.00000 -2.90006 D6 -0.82120 -0.00000 -0.00000 -0.00000 -0.00000 -0.82120 D7 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0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 -0.00000 0.00000 0.00000 -3.12057 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 -0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.523774D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550687 2.613054 2 9 0 -3.555460 -0.924289 1.740452 3 9 0 -6.938795 -0.986721 -1.491141 4 8 0 -0.783504 0.306817 -1.221866 5 7 0 -2.203791 2.004651 0.784484 6 7 0 1.569207 -1.036955 0.238669 7 7 0 -1.994675 2.742606 -0.325309 8 7 0 -3.829738 3.466288 0.764803 9 7 0 8.696823 0.780387 -1.731152 10 6 0 -1.506664 -0.179495 -0.116713 11 6 0 -0.867565 -1.537865 0.290951 12 6 0 -1.387742 0.834065 1.046907 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783451 -2.491125 -0.903803 15 6 0 0.498721 -1.349536 0.899595 16 6 0 -3.934629 -0.764335 0.453197 17 6 0 -3.420325 -0.237590 -1.803042 18 6 0 2.669099 -0.932656 1.066651 19 6 0 -5.270063 -0.968433 0.152986 20 6 0 -4.752096 -0.433371 -2.158063 21 6 0 -3.306619 2.438581 1.412927 22 6 0 2.416192 -1.173726 2.389666 23 6 0 -5.651862 -0.795523 -1.168836 24 6 0 3.973886 -0.574162 0.479467 25 6 0 -2.993507 3.608020 -0.292590 26 6 0 5.158068 -0.666401 1.223125 27 6 0 4.034255 -0.131993 -0.848404 28 6 0 6.375322 -0.316872 0.660573 29 6 0 5.247066 0.218544 -1.422329 30 6 0 6.420960 0.127779 -0.666391 31 6 0 7.681621 0.489259 -1.256100 32 1 0 -1.519496 -1.969439 1.057609 33 1 0 -0.343411 1.144278 1.131738 34 1 0 -1.718791 0.407360 1.993567 35 1 0 -0.125089 -2.073235 -1.666095 36 1 0 -1.773495 -2.650969 -1.336799 37 1 0 -0.383528 -3.455378 -0.583211 38 1 0 -1.026491 1.241697 -1.341718 39 1 0 -2.695109 0.039263 -2.559141 40 1 0 -5.980299 -1.248902 0.920512 41 1 0 -5.093698 -0.310239 -3.178590 42 1 0 -3.674677 1.985519 2.322998 43 1 0 3.095484 -1.143375 3.228638 44 1 0 -3.115068 4.364801 -1.054164 45 1 0 5.135339 -1.024965 2.246388 46 1 0 3.117388 -0.064810 -1.421907 47 1 0 7.289535 -0.391449 1.238434 48 1 0 5.290730 0.562908 -2.449462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531290 4.239657 6.295503 0.000000 5 N 4.975460 3.364457 6.045415 2.987523 0.000000 6 N 2.561247 5.341372 8.682215 3.078008 4.876966 7 N 5.885791 4.488824 6.301696 2.864230 1.349055 8 N 7.044977 4.506028 5.880885 4.817535 2.186429 9 N 9.345261 12.848206 15.736990 9.505801 11.253917 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351334 2.387160 3.818179 12 C 3.569771 2.876077 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138973 6.363683 2.815963 5.007962 15 C 1.744572 4.162243 7.820736 2.981309 4.308990 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260928 9.942679 4.323665 5.696705 19 C 6.536532 2.337062 2.342682 4.862683 4.317412 20 C 7.373674 4.107476 2.352155 4.144160 4.593081 21 C 5.820152 3.387932 5.775726 4.225241 1.341441 22 C 1.715290 6.012016 10.129730 5.047101 5.832918 23 C 7.480435 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642233 11.096851 5.128685 6.701269 25 C 7.009096 4.999087 6.173611 4.079903 2.086752 26 C 4.698521 8.732680 12.401772 6.498262 7.843717 27 C 4.972872 8.058144 11.025040 4.852096 6.792996 28 C 6.073786 10.007774 13.503491 7.428415 8.888532 29 C 6.290300 9.423042 12.245514 6.034546 7.973423 30 C 6.755978 10.316429 13.431508 7.228065 8.945056 31 C 8.189679 11.715351 14.696610 8.467160 10.206947 32 H 2.789427 2.388256 6.068827 3.304396 4.041813 33 H 3.266470 3.868690 7.410786 2.536626 2.078904 34 H 3.217340 2.282698 6.429238 3.350206 2.061176 35 H 4.400419 4.969113 6.902008 2.509083 5.191868 36 H 4.818660 3.953012 5.428985 3.121185 5.134179 37 H 3.891866 4.676214 7.063295 3.836923 5.915731 38 H 5.159591 4.537285 6.320088 0.973348 2.547327 39 H 6.418895 4.489447 4.494679 2.348217 3.909472 40 H 6.953987 2.580216 2.608357 5.832385 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423674 42 H 5.677664 2.969942 5.834067 4.872677 2.128591 43 H 2.451438 6.818926 11.089978 6.079193 6.630706 44 H 7.964967 5.998191 6.591709 4.683112 3.127517 45 H 4.424201 8.706095 12.639434 6.988213 8.073324 46 H 4.904726 7.434119 10.098591 3.923657 6.120930 47 H 6.774718 10.869677 14.500011 8.468448 9.801561 48 H 7.116438 9.900617 12.364507 6.202330 8.288841 6 7 8 9 10 6 N 0.000000 7 N 5.225362 0.000000 8 N 7.050150 2.253778 0.000000 9 N 7.614844 10.960603 13.052149 0.000000 10 C 3.212867 2.969906 4.411970 10.374919 0.000000 11 C 2.488272 4.469070 5.834428 10.046926 1.555573 12 C 3.591310 2.427730 3.601601 10.460351 1.547726 13 C 4.647682 3.294077 4.151067 11.797867 1.531821 14 C 2.992465 5.403116 6.896005 10.062946 2.546799 15 C 1.296329 4.946013 6.476565 8.869401 2.534453 16 C 5.514757 4.082662 4.243380 12.911666 2.561610 17 C 5.450046 3.619080 4.525501 12.160047 2.551310 18 C 1.380651 6.098844 7.853452 6.862629 4.405066 19 C 6.840149 4.972800 4.702724 14.201487 3.854650 20 C 6.787305 4.587940 4.959963 13.510325 3.842446 21 C 6.101796 2.198885 1.322839 12.518685 3.526181 22 C 2.315790 6.493419 7.948682 7.761831 4.760171 23 C 7.360923 5.157995 5.022164 14.445915 4.320777 24 C 2.460618 6.875488 8.792224 5.387743 5.526990 25 C 6.532717 1.321998 1.355526 12.113166 4.072702 26 C 3.739838 8.073457 9.903021 4.831536 6.815489 27 C 2.842032 6.699623 8.797298 4.832310 5.589223 28 C 4.878039 8.966003 10.884228 3.509087 7.921411 29 C 4.226327 7.747073 9.885330 3.508827 6.890278 30 C 5.071021 8.819103 10.875237 2.595990 7.952597 31 C 6.474973 9.978710 12.060603 1.158044 9.282781 32 H 3.328704 4.933723 5.913551 10.941294 2.140817 33 H 3.035368 2.721087 4.204860 9.489699 2.159667 34 H 3.997079 3.302526 3.914461 11.067868 2.200609 35 H 2.751842 5.337170 7.093659 9.272191 2.809908 36 H 4.032467 5.492057 6.787172 11.025302 2.769114 37 H 3.215187 6.409159 7.848756 10.085249 3.494348 38 H 3.798358 2.055042 4.152642 9.742038 1.936747 39 H 5.212520 3.576125 4.907187 11.446001 2.725015 40 H 7.583196 5.776626 5.184803 15.052151 4.715175 41 H 7.523302 5.202405 5.604471 13.909098 4.717944 42 H 6.401414 3.226317 2.155155 13.074498 3.916600 43 H 3.358685 7.324008 8.676299 7.724984 5.770632 44 H 7.265866 2.101910 2.150981 12.362326 4.910845 45 H 4.092478 8.464355 10.136027 5.635981 7.100371 46 H 2.469705 5.934417 8.094005 5.651556 4.806095 47 H 5.842805 9.922910 11.778994 3.488853 8.902498 48 H 4.861620 7.895583 10.096735 3.487798 7.224781 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840986 4.494032 17 C 3.548536 3.660881 1.395490 3.583317 4.888722 18 C 3.670965 4.424890 5.880404 4.269850 2.216357 19 C 4.441314 4.372701 2.449605 4.854388 5.829368 20 C 4.723045 4.816338 2.436794 4.643023 6.144894 21 C 4.797909 2.527950 3.431163 6.002967 5.393881 22 C 3.914111 4.506011 6.162181 4.777049 2.434731 23 C 5.056831 5.074229 2.788956 5.162047 6.512681 24 C 4.940031 5.572445 7.019644 5.312290 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180156 26 C 6.159273 6.717892 8.317086 6.569253 4.720260 27 C 5.225174 5.824390 7.024717 5.364593 4.127700 28 C 7.354377 7.857421 9.422431 7.643472 5.971429 29 C 6.588551 7.106100 8.298946 6.631614 5.513346 30 C 7.537472 8.025588 9.413563 7.669326 6.301404 31 C 8.921389 9.363550 10.722144 8.981327 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033285 35 H 2.160537 4.172177 3.510129 1.090486 2.737818 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750233 39 H 3.735006 3.917205 2.133553 3.577351 4.908377 40 H 5.159447 5.044433 3.426071 5.646103 6.479835 41 H 5.604014 5.735710 3.423558 5.339396 6.999063 42 H 4.941996 2.860827 3.752116 6.229910 5.528646 43 H 4.948877 5.363723 7.158859 5.825773 3.494298 44 H 6.457713 4.456933 4.797647 7.243119 7.037776 45 H 6.334166 6.888056 8.583627 6.863337 4.839155 46 H 4.580789 5.215287 6.173514 4.622984 3.727910 47 H 8.291579 8.765483 10.410267 8.612254 6.866432 48 H 7.060291 7.543216 8.550212 6.972220 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185364 6.869815 4.129202 4.805152 22 C 6.652100 7.247075 1.368373 8.007708 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910844 7.745804 1.475049 9.258111 9.116970 25 C 4.534247 4.153595 7.384469 5.130806 4.785966 26 C 9.125761 9.106613 2.508055 10.487246 10.473685 27 C 8.099205 7.516200 2.484381 9.395357 8.888532 28 C 10.321739 10.101009 3.778912 11.674637 11.479447 29 C 9.422694 8.687731 3.763801 10.700491 10.047364 30 C 10.454069 9.913444 4.266664 11.770857 11.286149 31 C 11.808067 11.139150 5.704594 13.109405 12.500484 32 H 2.765946 3.846528 4.315013 3.985863 4.811419 33 H 4.123114 4.471006 3.659660 5.449165 5.722611 34 H 2.942031 4.210157 4.680640 4.229903 5.209972 35 H 4.551616 3.774511 4.071402 5.567800 4.933597 36 H 3.381416 2.958688 5.335337 4.156486 3.803194 37 H 4.574513 4.589585 4.290071 5.532188 5.540494 38 H 3.962720 2.851588 4.917870 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400547 1.083203 42 H 3.335480 4.693732 7.094904 3.997505 5.204976 43 H 7.567643 8.282150 2.213683 8.914741 9.544902 44 H 5.408498 4.672900 8.125115 5.877466 5.188536 45 H 9.249204 9.498275 2.735441 10.614043 10.840228 46 H 7.330504 6.551093 2.673395 8.581734 7.912430 47 H 11.257775 11.134422 4.655195 12.619612 12.511548 48 H 9.761877 8.771610 4.633866 10.983992 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756584 8.826068 0.000000 24 C 7.934338 2.536680 9.768363 0.000000 25 C 2.091511 7.702236 5.217840 8.162798 0.000000 26 C 9.018196 3.022595 11.072160 1.401365 9.328249 27 C 8.099994 3.766754 9.714104 1.400856 7.980355 28 C 10.094480 4.404392 12.174933 2.421961 10.202365 29 C 9.280774 4.948087 10.948936 2.422024 8.981753 30 C 10.212207 5.203035 12.118497 2.791753 10.044103 31 C 11.474536 6.616787 13.395523 4.229700 11.163036 32 H 4.769769 4.230506 4.838552 5.697217 5.924846 33 H 3.245750 3.817189 6.102059 4.692285 3.888669 34 H 2.642764 4.444638 5.188138 5.971804 4.134688 35 H 6.321312 4.869951 5.694298 4.863358 6.510837 36 H 5.984562 5.798471 4.302630 6.375290 6.461714 37 H 6.875157 4.677860 5.930693 5.330830 7.535784 38 H 3.770887 5.622238 5.057095 5.622973 3.251048 39 H 4.680598 7.217162 3.372270 7.354244 4.238198 40 H 4.581328 8.524384 2.163054 9.986770 5.829428 41 H 5.641958 9.388798 2.141532 9.781212 5.300241 42 H 1.081185 6.861776 4.882250 8.273517 3.152428 43 H 7.557389 1.079922 9.796674 2.941689 8.488263 44 H 3.135850 8.551613 5.751297 8.774887 1.080504 45 H 9.162830 2.726979 11.317247 2.161991 9.694797 46 H 7.454604 4.031062 8.803279 2.146684 7.218592 47 H 10.968956 5.068211 13.169585 3.406310 11.139153 48 H 9.609923 5.890334 11.100705 3.406705 9.085890 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152499 8.075690 7.531515 8.391743 33 H 5.792510 4.971297 6.891903 6.215599 7.072712 34 H 7.002694 6.439351 8.235050 7.760615 8.567910 35 H 6.183730 4.662315 7.124151 5.845658 6.978154 36 H 7.651031 6.349309 8.708657 7.584833 8.678709 37 H 6.461465 5.534620 7.555083 6.775353 7.690709 38 H 6.961898 5.267023 7.824649 6.356953 7.560517 39 H 8.745048 6.945523 9.631516 8.025124 9.310910 40 H 11.157692 10.230730 12.393450 11.562699 12.577947 41 H 11.162466 9.422370 12.094529 10.502164 11.793657 42 H 9.287615 8.600540 10.443522 9.836014 10.691564 43 H 2.916134 4.304237 4.246811 5.302416 5.276919 44 H 9.947050 8.448450 10.720349 9.340892 10.442153 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398331 3.329250 0.000000 34 H 9.946597 2.562208 1.782545 0.000000 35 H 8.226736 3.061651 4.269417 4.699613 0.000000 36 H 9.963270 2.502436 4.747917 4.521914 1.777485 37 H 9.003309 2.488117 4.909124 4.831507 1.774753 38 H 8.740979 4.038715 2.567893 3.507068 3.450582 39 H 10.467900 4.300910 4.513771 4.670743 3.444587 40 H 13.942987 4.520700 6.127515 4.696286 6.453955 41 H 12.943876 5.785607 6.577216 6.217408 5.484785 42 H 12.000594 4.678431 3.636499 2.534681 6.707155 43 H 6.618989 5.166603 4.632099 5.206478 5.932549 44 H 11.472972 6.864986 4.778286 5.186482 7.124797 45 H 4.587357 6.825837 5.997062 7.006751 6.639163 46 H 4.600729 5.592522 4.467676 5.939447 3.821918 47 H 2.674336 8.951077 7.786636 9.075145 8.138878 48 H 2.673181 8.067931 6.701234 8.300487 6.074044 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095294 4.632518 2.390031 0.000000 40 H 4.975786 6.201094 5.988404 4.955787 0.000000 41 H 4.460377 6.230055 4.724910 2.501819 4.297649 42 H 6.205291 6.991501 4.582173 5.346284 4.212403 43 H 6.842733 5.655004 6.600560 8.272120 9.365276 44 H 7.148478 8.296885 3.768106 4.599086 6.604737 45 H 7.950792 6.661189 7.482005 9.248870 11.196673 46 H 5.533191 4.945278 4.345702 5.923618 9.468733 47 H 9.688951 8.460612 8.858930 10.691127 13.301308 48 H 7.840300 7.199078 6.449429 8.003740 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127936 0.000000 43 H 10.431173 7.513005 0.000000 44 H 5.503105 4.168857 9.340949 0.000000 45 H 11.600621 9.310492 2.267123 10.392902 0.000000 46 H 8.400482 8.022488 4.774029 7.655076 4.295394 47 H 13.147667 11.271212 4.702805 11.667633 2.461275 48 H 10.446547 10.255668 6.322288 9.330524 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728700510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2405 719. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000761 -0.000003167 -0.000001993 2 9 0.000000545 -0.000002442 -0.000000187 3 9 -0.000000355 0.000001401 0.000000686 4 8 -0.000000379 0.000001347 0.000000634 5 7 -0.000000019 -0.000001155 0.000003193 6 7 0.000000025 -0.000000120 -0.000001524 7 7 -0.000000174 0.000000197 0.000004029 8 7 -0.000000097 -0.000001292 0.000005208 9 7 -0.000000540 0.000003004 -0.000000999 10 6 -0.000000031 0.000000008 0.000000273 11 6 0.000000170 -0.000000420 -0.000001534 12 6 0.000000199 -0.000001405 0.000001466 13 6 -0.000000115 0.000000278 0.000000339 14 6 -0.000000036 0.000001028 -0.000002743 15 6 0.000000442 -0.000001151 -0.000001735 16 6 0.000000179 -0.000000867 0.000000120 17 6 -0.000000387 0.000001858 0.000000687 18 6 0.000000229 -0.000001141 -0.000001721 19 6 0.000000131 -0.000000553 0.000000273 20 6 -0.000000518 0.000002294 0.000000736 21 6 0.000000142 -0.000002020 0.000003841 22 6 0.000000678 -0.000002850 -0.000001838 23 6 -0.000000223 0.000000951 0.000000505 24 6 0.000000206 -0.000000346 -0.000001590 25 6 -0.000000336 0.000000203 0.000005262 26 6 0.000000483 -0.000001195 -0.000001961 27 6 -0.000000186 0.000001329 -0.000001164 28 6 0.000000183 -0.000000293 -0.000001950 29 6 -0.000000272 0.000002161 -0.000000855 30 6 -0.000000208 0.000001291 -0.000001293 31 6 -0.000000384 0.000001904 -0.000001218 32 1 0.000000403 -0.000001424 -0.000001934 33 1 0.000000195 -0.000001451 0.000001586 34 1 0.000000462 -0.000002565 0.000001020 35 1 -0.000000250 0.000001994 -0.000002392 36 1 -0.000000125 0.000001485 -0.000002704 37 1 0.000000103 0.000000659 -0.000004023 38 1 -0.000000397 0.000001547 0.000001881 39 1 -0.000000649 0.000002880 0.000000804 40 1 0.000000313 -0.000001572 0.000000064 41 1 -0.000000781 0.000003497 0.000000985 42 1 0.000000405 -0.000003136 0.000003416 43 1 0.000000888 -0.000003736 -0.000002053 44 1 -0.000000568 0.000001035 0.000006209 45 1 0.000000615 -0.000002411 -0.000002416 46 1 -0.000000372 0.000001939 -0.000000734 47 1 0.000000310 -0.000000975 -0.000002171 48 1 -0.000000667 0.000003398 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000156 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 Trust test= 0.00D+00 RLast= 8.53D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00276 0.00374 0.00480 0.00613 Eigenvalues --- 0.00921 0.00943 0.01342 0.01495 0.01511 Eigenvalues --- 0.01607 0.01852 0.01982 0.02090 0.02114 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02198 Eigenvalues --- 0.02203 0.02214 0.02220 0.02239 0.02248 Eigenvalues --- 0.02273 0.02283 0.02309 0.02315 0.02489 Eigenvalues --- 0.02504 0.02759 0.02808 0.03093 0.04099 Eigenvalues --- 0.04886 0.05169 0.05306 0.05633 0.05695 Eigenvalues --- 0.05742 0.05898 0.06705 0.06793 0.07201 Eigenvalues --- 0.07805 0.08005 0.08729 0.09272 0.12346 Eigenvalues --- 0.14410 0.15016 0.15377 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16043 0.16057 0.16109 0.16299 0.17263 Eigenvalues --- 0.17805 0.20385 0.20589 0.20977 0.22061 Eigenvalues --- 0.22503 0.22771 0.23102 0.23776 0.24098 Eigenvalues --- 0.24249 0.24488 0.24926 0.25002 0.25198 Eigenvalues --- 0.25472 0.25880 0.26724 0.26918 0.27999 Eigenvalues --- 0.28665 0.29300 0.30250 0.31108 0.31552 Eigenvalues --- 0.32586 0.33547 0.34061 0.34343 0.34555 Eigenvalues --- 0.34575 0.34669 0.35014 0.35125 0.35297 Eigenvalues --- 0.35460 0.35484 0.35561 0.35620 0.35646 Eigenvalues --- 0.35704 0.35870 0.35934 0.36414 0.36750 Eigenvalues --- 0.37207 0.40150 0.41315 0.42242 0.42825 Eigenvalues --- 0.43158 0.43314 0.44471 0.46030 0.46232 Eigenvalues --- 0.46631 0.46891 0.47284 0.47566 0.47709 Eigenvalues --- 0.48161 0.49605 0.50320 0.51651 0.52279 Eigenvalues --- 0.52984 0.53338 0.55518 0.56541 0.60731 Eigenvalues --- 0.63757 0.66253 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.91399921D-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= 1.49095346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87581 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00001 -0.00001 1.92839 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95335 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09235 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12466 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 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0.00000 -0.00001 -0.00001 -0.00437 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00001 0.00001 3.14112 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000514 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.401861D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757799 -1.550808 2.613040 2 9 0 -3.555422 -0.924294 1.740484 3 9 0 -6.938859 -0.986595 -1.491002 4 8 0 -0.783509 0.306705 -1.221922 5 7 0 -2.203690 2.004635 0.784402 6 7 0 1.569187 -1.037014 0.238666 7 7 0 -1.994525 2.742572 -0.325395 8 7 0 -3.829590 3.466323 0.764668 9 7 0 8.696745 0.780659 -1.731066 10 6 0 -1.506657 -0.179561 -0.116741 11 6 0 -0.867583 -1.537937 0.290940 12 6 0 -1.387685 0.834024 1.046851 13 6 0 -2.976285 -0.397543 -0.489775 14 6 0 -0.783478 -2.491211 -0.903804 15 6 0 0.498705 -1.349622 0.899585 16 6 0 -3.934622 -0.764329 0.453240 17 6 0 -3.420369 -0.237604 -1.803015 18 6 0 2.669077 -0.932719 1.066652 19 6 0 -5.270073 -0.968377 0.153071 20 6 0 -4.752159 -0.433334 -2.157994 21 6 0 -3.306518 2.438606 1.412815 22 6 0 2.416174 -1.173824 2.389661 23 6 0 -5.651907 -0.795452 -1.168739 24 6 0 3.973855 -0.574174 0.479480 25 6 0 -2.993330 3.608019 -0.292707 26 6 0 5.158045 -0.666450 1.223120 27 6 0 4.034205 -0.131905 -0.848358 28 6 0 6.375288 -0.316853 0.660585 29 6 0 5.247004 0.218700 -1.422266 30 6 0 6.420907 0.127902 -0.666344 31 6 0 7.681554 0.489460 -1.256033 32 1 0 -1.519522 -1.969494 1.057600 33 1 0 -0.343342 1.144199 1.131670 34 1 0 -1.718747 0.407354 1.993523 35 1 0 -0.125098 -2.073343 -1.666092 36 1 0 -1.773522 -2.651034 -1.336810 37 1 0 -0.383584 -3.455471 -0.583198 38 1 0 -1.026448 1.241596 -1.341777 39 1 0 -2.695165 0.039223 -2.559135 40 1 0 -5.980296 -1.248817 0.920620 41 1 0 -5.093788 -0.310188 -3.178510 42 1 0 -3.674611 1.985566 2.322883 43 1 0 3.095464 -1.143475 3.228633 44 1 0 -3.114848 4.364796 -1.054292 45 1 0 5.135330 -1.025093 2.246355 46 1 0 3.117331 -0.064693 -1.421847 47 1 0 7.289508 -0.391455 1.238432 48 1 0 5.290653 0.563145 -2.449373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444969 0.000000 3 F 8.740712 4.679106 0.000000 4 O 4.531327 4.239659 6.295504 0.000000 5 N 4.975491 3.364506 6.045391 2.987510 0.000000 6 N 2.561248 5.341327 8.682231 3.077998 4.876890 7 N 5.885814 4.488893 6.301728 2.864222 1.349055 8 N 7.045015 4.506097 5.880824 4.817503 2.186430 9 N 9.345259 12.848117 15.736992 9.505739 11.253673 10 C 3.802603 2.863800 5.661159 1.407417 2.463458 11 C 2.834463 3.114838 6.351354 2.387159 3.818181 12 C 3.569800 2.876090 6.369528 2.406331 1.450887 13 C 4.990077 2.363667 4.129338 2.416665 2.826816 14 C 3.953238 4.138980 6.363755 2.815942 5.007961 15 C 1.744572 4.162206 7.820745 2.981323 4.308972 16 C 5.225142 1.351436 3.585376 3.725962 3.282218 17 C 6.219577 3.611948 3.610832 2.754446 3.633548 18 C 2.535022 6.260871 9.942683 4.323667 5.696628 19 C 6.536506 2.337061 2.342681 4.862684 4.317417 20 C 7.373680 4.107475 2.352156 4.144161 4.593047 21 C 5.820193 3.387981 5.775644 4.225213 1.341441 22 C 1.715290 6.011959 10.129721 5.047125 5.832889 23 C 7.480425 3.588235 1.340386 4.991882 4.852365 24 C 3.981069 7.642167 11.096856 5.128667 6.701141 25 C 7.009125 4.999167 6.173621 4.079880 2.086752 26 C 4.698525 8.732620 12.401776 6.498256 7.843616 27 C 4.972866 8.058065 11.025045 4.852040 6.792793 28 C 6.073789 10.007705 13.503496 7.428394 8.888391 29 C 6.290295 9.422957 12.245518 6.034481 7.973191 30 C 6.755976 10.316350 13.431512 7.228018 8.944856 31 C 8.189677 11.715265 14.696613 8.467104 10.206722 32 H 2.789423 2.388234 6.068829 3.304394 4.041834 33 H 3.266501 3.868692 7.410772 2.536640 2.078904 34 H 3.217371 2.282694 6.429198 3.350207 2.061177 35 H 4.400400 4.969124 6.902103 2.509068 5.191856 36 H 4.818651 3.953041 5.429074 3.121145 5.134183 37 H 3.891842 4.676207 7.063363 3.836910 5.915731 38 H 5.159616 4.537304 6.320104 0.973348 2.547305 39 H 6.418922 4.489447 4.494680 2.348215 3.909429 40 H 6.953949 2.580214 2.608357 5.832387 4.986608 41 H 8.325999 5.190395 2.590269 4.773605 5.423628 42 H 5.677711 2.969963 5.833933 4.872647 2.128591 43 H 2.451439 6.818864 11.089960 6.079218 6.630678 44 H 7.964992 5.998279 6.591750 4.683091 3.127517 45 H 4.424208 8.706046 12.639437 6.988225 8.073276 46 H 4.904716 7.434035 10.098596 3.923577 6.120695 47 H 6.774723 10.869613 14.500015 8.468434 9.801438 48 H 7.116431 9.900526 12.364511 6.202245 8.288568 6 7 8 9 10 6 N 0.000000 7 N 5.225273 0.000000 8 N 7.050072 2.253778 0.000000 9 N 7.614845 10.960304 13.051841 0.000000 10 C 3.212842 2.969918 4.411958 10.374848 0.000000 11 C 2.488273 4.469075 5.834426 10.046928 1.555573 12 C 3.591244 2.427729 3.601601 10.460181 1.547726 13 C 4.647673 3.294115 4.151050 11.797821 1.531822 14 C 2.992484 5.403117 6.895999 10.063008 2.546798 15 C 1.296329 4.945990 6.476547 8.869401 2.534450 16 C 5.514736 4.082720 4.243399 12.911607 2.561610 17 C 5.450063 3.619094 4.525432 12.160037 2.551310 18 C 1.380651 6.098750 7.853372 6.862628 4.405045 19 C 6.840140 4.972855 4.702724 14.201447 3.854651 20 C 6.787328 4.587956 4.959880 13.510331 3.842447 21 C 6.101726 2.198885 1.322839 12.518430 3.526165 22 C 2.315790 6.493377 7.948656 7.761828 4.760169 23 C 7.360933 5.158031 5.022114 14.445904 4.320778 24 C 2.460618 6.875331 8.792082 5.387743 5.526952 25 C 6.532629 1.321998 1.355525 12.112831 4.072704 26 C 3.739836 8.073326 9.902908 4.831535 6.815463 27 C 2.842034 6.699380 8.797066 4.832311 5.589157 28 C 4.878038 8.965825 10.884062 3.509086 7.921372 29 C 4.226328 7.746793 9.885054 3.508827 6.890206 30 C 5.071021 8.818857 10.874996 2.595990 7.952538 31 C 6.474973 9.978432 12.060322 1.158044 9.282714 32 H 3.328707 4.933748 5.913572 10.941302 2.140819 33 H 3.035278 2.721074 4.204864 9.489498 2.159670 34 H 3.997027 3.302526 3.914465 11.067718 2.200606 35 H 2.751851 5.337159 7.093642 9.272241 2.809912 36 H 4.032479 5.492066 6.787171 11.025354 2.769109 37 H 3.215231 6.409160 7.848754 10.085374 3.494347 38 H 3.798313 2.055027 4.152605 9.741893 1.936750 39 H 5.212550 3.576114 4.907097 11.446005 2.725015 40 H 7.583179 5.776687 5.184825 15.052101 4.715175 41 H 7.523337 5.202407 5.604363 13.909128 4.717945 42 H 6.401357 3.226317 2.155155 13.074278 3.916576 43 H 3.358684 7.323965 8.676275 7.724976 5.770630 44 H 7.265774 2.101910 2.150982 12.361949 4.910851 45 H 4.092473 8.464280 10.135976 5.635982 7.100362 46 H 2.469708 5.934140 8.093740 5.651557 4.806012 47 H 5.842804 9.922749 11.778847 3.488851 8.902466 48 H 4.861622 7.895252 10.096402 3.487798 7.224694 11 12 13 14 15 11 C 0.000000 12 C 2.543248 0.000000 13 C 2.521238 2.530143 0.000000 14 C 1.530757 3.902218 3.059945 0.000000 15 C 1.507532 2.889370 3.861649 2.489867 0.000000 16 C 3.167261 3.064962 1.393635 3.841015 4.494016 17 C 3.548554 3.660865 1.395490 3.583367 4.888740 18 C 3.670965 4.424827 5.880390 4.269864 2.216356 19 C 4.441320 4.372691 2.449605 4.854435 5.829359 20 C 4.723066 4.816317 2.436794 4.643088 6.144912 21 C 4.797907 2.527951 3.431128 6.002962 5.393867 22 C 3.914111 4.505989 6.162173 4.777049 2.434731 23 C 5.056848 5.074212 2.788957 5.162111 6.512688 24 C 4.940031 5.572346 7.019622 5.312318 3.585314 25 C 5.598242 3.473839 4.010443 6.515941 6.180135 26 C 6.159273 6.717818 8.317069 6.569267 4.720260 27 C 5.225174 5.824236 7.024679 5.364650 4.127699 28 C 7.354377 7.857320 9.422407 7.643500 5.971429 29 C 6.588552 7.105931 8.298902 6.631677 5.513345 30 C 7.537473 8.025444 9.413526 7.669374 6.301403 31 C 8.921390 9.363391 10.722101 8.981383 7.721543 32 H 1.095004 2.806637 2.643399 2.158948 2.117180 33 H 2.859285 1.092729 3.455205 4.189640 2.642356 34 H 2.721658 1.089879 2.897590 4.203678 3.033274 35 H 2.160537 4.172166 3.510171 1.090486 2.737810 36 H 2.170087 4.239851 2.691158 1.092347 3.443567 37 H 2.162246 4.697344 4.010206 1.092017 2.722440 38 H 3.227509 2.449929 2.685991 3.766259 3.750228 39 H 3.735027 3.917187 2.133552 3.577396 4.908406 40 H 5.159450 5.044426 3.426071 5.646147 6.479819 41 H 5.604040 5.735686 3.423558 5.339468 6.999090 42 H 4.941991 2.860828 3.752054 6.229903 5.528636 43 H 4.948877 5.363702 7.158848 5.825773 3.494298 44 H 6.457717 4.456932 4.797681 7.243118 7.037753 45 H 6.334163 6.888023 8.583620 6.863330 4.839153 46 H 4.580789 5.215106 6.173467 4.623058 3.727907 47 H 8.291580 8.765397 10.410247 8.612274 6.866433 48 H 7.060293 7.543020 8.550158 6.972298 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634265 6.767535 0.000000 19 C 1.383895 2.789571 7.991621 0.000000 20 C 2.756169 1.392115 8.106940 2.428071 0.000000 21 C 3.402071 4.185287 6.869746 4.129169 4.805059 22 C 6.652069 7.247087 1.368373 8.007679 8.521413 23 C 2.362383 2.386056 8.617111 1.386680 1.385389 24 C 7.910806 7.745813 1.475049 9.258085 9.116985 25 C 4.534301 4.153578 7.384376 5.130856 4.785949 26 C 9.125727 9.106624 2.508055 10.487221 10.473701 27 C 8.099155 7.516197 2.484379 9.395325 8.888542 28 C 10.321699 10.101015 3.778913 11.674609 11.479461 29 C 9.422639 8.687724 3.763799 10.700455 10.047372 30 C 10.454019 9.913442 4.266663 11.770823 11.286159 31 C 11.808012 11.139143 5.704593 13.109367 12.500491 32 H 2.765933 3.846529 4.315014 3.985855 4.811421 33 H 4.123111 4.471002 3.659574 5.449157 5.722602 34 H 2.942009 4.210129 4.680586 4.229872 5.209936 35 H 4.551655 3.774586 4.071404 5.567861 4.933689 36 H 3.381463 2.958733 5.335347 4.156555 3.803264 37 H 4.574530 4.589628 4.290108 5.532224 5.540554 38 H 3.962739 2.851602 4.917833 5.012675 4.165636 39 H 3.355049 1.083638 6.547221 3.873173 2.148359 40 H 2.153591 3.872204 8.656379 1.082680 3.413385 41 H 3.839208 2.167391 8.869669 3.400547 1.083203 42 H 3.335430 4.693629 7.094850 3.997420 5.204848 43 H 7.567607 8.282160 2.213682 8.914704 9.544906 44 H 5.408567 4.672902 8.125014 5.877538 5.188545 45 H 9.249178 9.498291 2.735441 10.614022 10.840245 46 H 7.330449 6.551085 2.673392 8.581699 7.912438 47 H 11.257738 11.134431 4.655196 12.619585 12.511563 48 H 9.761816 8.771596 4.633864 10.983952 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837623 0.000000 23 C 4.756512 8.826058 0.000000 24 C 7.934216 2.536679 9.768361 0.000000 25 C 2.091511 7.702198 5.217856 8.162638 0.000000 26 C 9.018104 3.022599 11.072159 1.401365 9.328115 27 C 8.099793 3.766748 9.714098 1.400856 7.980102 28 C 10.094344 4.404395 12.174930 2.421961 10.202176 29 C 9.280539 4.948082 10.948929 2.422023 8.981452 30 C 10.212005 5.203032 12.118491 2.791753 10.043837 31 C 11.474304 6.616784 13.395514 4.229699 11.162730 32 H 4.769788 4.230505 4.838551 5.697221 5.924871 33 H 3.245758 3.817158 6.102049 4.692157 3.888663 34 H 2.642769 4.444616 5.188101 5.971719 4.134690 35 H 6.321297 4.869941 5.694382 4.863373 6.510823 36 H 5.984560 5.798472 4.302709 6.375311 6.461720 37 H 6.875155 4.677867 5.930749 5.330894 7.535784 38 H 3.770853 5.622235 5.057112 5.622902 3.251020 39 H 4.680511 7.217192 3.372270 7.354269 4.238149 40 H 4.581314 8.524342 2.163054 9.986734 5.829493 41 H 5.641850 9.388819 2.141531 9.781244 5.300201 42 H 1.081185 6.861769 4.882129 8.273417 3.152429 43 H 7.557372 1.079922 9.796658 2.941686 8.488224 44 H 3.135851 8.551569 5.751341 8.774713 1.080504 45 H 9.162795 2.726989 11.317248 2.161990 9.694724 46 H 7.454371 4.031053 8.803272 2.146683 7.218306 47 H 10.968839 5.068217 13.169583 3.406310 11.138982 48 H 9.609641 5.890326 11.100695 3.406704 9.085529 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407691 1.400224 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152503 8.075696 7.531520 8.391749 33 H 5.792415 4.971103 6.891776 6.215392 7.072536 34 H 7.002631 6.439219 8.234962 7.760469 8.567785 35 H 6.183728 4.662367 7.124163 5.845716 6.978191 36 H 7.651041 6.349353 8.708679 7.584883 8.678748 37 H 6.461507 5.534732 7.555149 6.775477 7.690810 38 H 6.961846 5.266894 7.824571 6.356807 7.560398 39 H 8.745076 6.945536 9.631538 8.025131 9.310923 40 H 11.157657 10.230689 12.393411 11.562655 12.577903 41 H 11.162498 9.422402 12.094561 10.502195 11.793689 42 H 9.287545 8.600366 10.443412 9.835811 10.691393 43 H 2.916141 4.304226 4.246813 5.302406 5.276914 44 H 9.946899 8.448176 10.720136 9.340561 10.441858 45 H 1.084505 3.404044 2.133956 3.875342 3.386137 46 H 3.394478 1.083543 3.874841 2.148446 3.394332 47 H 2.149184 3.875443 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800977 0.000000 33 H 8.398140 3.329260 0.000000 34 H 9.946457 2.562235 1.782546 0.000000 35 H 8.226780 3.061650 4.269389 4.699612 0.000000 36 H 9.963317 2.502441 4.747905 4.521930 1.777486 37 H 9.003423 2.488112 4.909109 4.831518 1.774754 38 H 8.740844 4.038717 2.567891 3.507059 3.450571 39 H 10.467907 4.300914 4.513767 4.670718 3.444664 40 H 13.942939 4.520691 6.127505 4.696257 6.454012 41 H 12.943906 5.785612 6.577206 6.217370 5.484889 42 H 12.000394 4.678446 3.636515 2.534687 6.707139 43 H 6.618983 5.166603 4.632072 5.206457 5.932538 44 H 11.472629 6.865011 4.778276 5.186484 7.124784 45 H 4.587358 6.825839 5.997016 7.006725 6.639140 46 H 4.600729 5.592524 4.467452 5.939295 3.821999 47 H 2.674335 8.951084 7.786528 9.075071 8.138881 48 H 2.673181 8.067937 6.700999 8.300318 6.074122 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963675 4.801162 0.000000 39 H 3.095318 4.632561 2.390038 0.000000 40 H 4.975857 6.201127 5.988423 4.955787 0.000000 41 H 4.460448 6.230126 4.724921 2.501820 4.297649 42 H 6.205284 6.991499 4.582139 5.346183 4.212334 43 H 6.842735 5.655012 6.600559 8.272148 9.365225 44 H 7.148485 8.296885 3.768081 4.599051 6.604825 45 H 7.950785 6.661195 7.481984 9.248901 11.196641 46 H 5.533247 4.945413 4.345538 5.923625 9.468691 47 H 9.688967 8.460666 8.858863 10.691151 13.301269 48 H 7.840364 7.199226 6.449250 8.003739 11.902703 41 42 43 44 45 41 H 0.000000 42 H 6.127795 0.000000 43 H 10.431189 7.513002 0.000000 44 H 5.503088 4.168858 9.340903 0.000000 45 H 11.600652 9.310478 2.267143 10.392816 0.000000 46 H 8.400512 8.022284 4.774015 7.654771 4.295393 47 H 13.147700 11.271121 4.702812 11.667439 2.461278 48 H 10.446577 10.255422 6.322275 9.330126 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484617 4.301928 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894075 0.0617413 0.0598223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6770882342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 0.000004 0.000006 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3360 2940. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003220 -0.000002336 2 9 0.000000651 -0.000002328 0.000000030 3 9 -0.000000289 0.000001071 0.000000514 4 8 -0.000000246 0.000001601 0.000000537 5 7 0.000000105 -0.000000726 0.000003368 6 7 -0.000000252 -0.000000255 -0.000001262 7 7 -0.000000329 0.000000368 0.000004001 8 7 0.000000064 -0.000001279 0.000005704 9 7 -0.000000962 0.000002307 -0.000000966 10 6 -0.000000089 -0.000000258 0.000000136 11 6 0.000000549 -0.000000384 -0.000001731 12 6 0.000000139 -0.000001581 0.000001733 13 6 0.000000186 0.000000202 -0.000000000 14 6 -0.000000093 0.000001109 -0.000002701 15 6 0.000000439 -0.000000914 -0.000001392 16 6 0.000000106 -0.000001079 0.000000139 17 6 -0.000000244 0.000001990 0.000000901 18 6 0.000000429 -0.000001147 -0.000001664 19 6 -0.000000018 -0.000000594 0.000000133 20 6 -0.000000666 0.000002123 0.000000574 21 6 0.000000297 -0.000001862 0.000003549 22 6 0.000000541 -0.000002523 -0.000001986 23 6 -0.000000171 0.000001272 0.000000640 24 6 0.000000419 -0.000000379 -0.000001294 25 6 -0.000000447 -0.000000238 0.000005059 26 6 0.000000533 -0.000000803 -0.000002210 27 6 0.000000069 0.000001531 -0.000001480 28 6 -0.000000284 -0.000000464 -0.000001782 29 6 -0.000000455 0.000002027 -0.000000901 30 6 -0.000000500 0.000001198 -0.000001399 31 6 0.000000297 0.000002584 -0.000001332 32 1 0.000000390 -0.000001465 -0.000001752 33 1 0.000000077 -0.000001356 0.000001502 34 1 0.000000443 -0.000002564 0.000001186 35 1 -0.000000343 0.000001949 -0.000002357 36 1 -0.000000309 0.000001506 -0.000002800 37 1 0.000000048 0.000000589 -0.000004074 38 1 -0.000000522 0.000001467 0.000001855 39 1 -0.000000686 0.000002951 0.000000739 40 1 0.000000336 -0.000001640 0.000000053 41 1 -0.000000717 0.000003461 0.000000928 42 1 0.000000446 -0.000003144 0.000003428 43 1 0.000000997 -0.000003895 -0.000001942 44 1 -0.000000707 0.000001088 0.000006242 45 1 0.000000647 -0.000002495 -0.000002142 46 1 -0.000000293 0.000001949 -0.000000814 47 1 0.000000347 -0.000001076 -0.000002036 48 1 -0.000000665 0.000003328 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000854 RMS 0.000000208 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 136 137 DE= 9.05D-11 DEPred=-1.40D-10 R=-6.46D-01 Trust test=-6.46D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08725 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.82414796D-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= 1.55663586D-03 Quartic linear search produced a step of -0.70610. Iteration 1 RMS(Cart)= 0.00008754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87581 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 0.00000 1.87173 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92839 0.00000 0.00001 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85777 -0.00000 -0.00000 0.00000 -0.00000 1.85777 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 0.00000 -0.00000 1.89411 A25 1.95335 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13223 0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 0.00000 -0.00000 0.00000 -0.00000 2.18058 A39 2.07456 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-2.91253 -0.00000 0.00001 0.00000 0.00002 -2.91252 D47 1.25938 -0.00000 0.00001 0.00000 0.00002 1.25940 D48 -3.04264 -0.00000 0.00001 0.00001 0.00002 -3.04262 D49 0.10019 0.00000 0.00002 0.00001 0.00002 0.10022 D50 1.18223 -0.00000 0.00001 0.00001 0.00002 1.18225 D51 -1.95813 -0.00000 0.00002 0.00000 0.00003 -1.95810 D52 -0.93658 0.00000 0.00001 0.00001 0.00002 -0.93657 D53 2.20625 0.00000 0.00002 0.00000 0.00002 2.20627 D54 1.10614 0.00000 -0.00001 -0.00001 -0.00002 1.10612 D55 -0.99500 0.00000 -0.00001 -0.00001 -0.00002 -0.99502 D56 -3.08734 0.00000 -0.00001 -0.00001 -0.00002 -3.08735 D57 -1.06297 -0.00000 -0.00001 -0.00001 -0.00002 -1.06299 D58 3.11907 -0.00000 -0.00001 -0.00001 -0.00002 3.11906 D59 1.02674 -0.00000 -0.00001 -0.00001 -0.00002 1.02672 D60 -3.12883 -0.00000 -0.00001 -0.00001 -0.00002 -3.12884 D61 1.05322 -0.00000 -0.00001 -0.00001 -0.00002 1.05320 D62 -1.03911 -0.00000 -0.00001 -0.00001 -0.00002 -1.03913 D63 1.86195 -0.00000 -0.00003 0.00000 -0.00002 1.86193 D64 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D118 -3.13944 0.00000 0.00000 -0.00001 -0.00000 -3.13944 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14112 -0.00000 -0.00001 0.00000 -0.00000 3.14112 D123 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000497 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-5.595033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550747 2.613046 2 9 0 -3.555455 -0.924284 1.740458 3 9 0 -6.938813 -0.986643 -1.491111 4 8 0 -0.783496 0.306783 -1.221873 5 7 0 -2.203756 2.004638 0.784472 6 7 0 1.569200 -1.036986 0.238665 7 7 0 -1.994622 2.742591 -0.325319 8 7 0 -3.829689 3.466289 0.764775 9 7 0 8.696786 0.780511 -1.731126 10 6 0 -1.506658 -0.179519 -0.116717 11 6 0 -0.867572 -1.537895 0.290947 12 6 0 -1.387721 0.834042 1.046900 13 6 0 -2.976274 -0.397518 -0.489786 14 6 0 -0.783468 -2.491156 -0.903807 15 6 0 0.498716 -1.349576 0.899590 16 6 0 -3.934628 -0.764322 0.453205 17 6 0 -3.420329 -0.237587 -1.803037 18 6 0 2.669093 -0.932692 1.066648 19 6 0 -5.270068 -0.968393 0.153004 20 6 0 -4.752106 -0.433341 -2.158049 21 6 0 -3.306585 2.438577 1.412905 22 6 0 2.416189 -1.173782 2.389660 23 6 0 -5.651873 -0.795474 -1.168816 24 6 0 3.973875 -0.574176 0.479466 25 6 0 -2.993448 3.608013 -0.292610 26 6 0 5.158053 -0.666361 1.223137 27 6 0 4.034243 -0.132033 -0.848413 28 6 0 6.375301 -0.316802 0.660590 29 6 0 5.247047 0.218536 -1.422333 30 6 0 6.420938 0.127826 -0.666381 31 6 0 7.681590 0.489346 -1.256083 32 1 0 -1.519506 -1.969463 1.057606 33 1 0 -0.343386 1.144244 1.131730 34 1 0 -1.718775 0.407344 1.993561 35 1 0 -0.125107 -2.073270 -1.666101 36 1 0 -1.773515 -2.650995 -1.336798 37 1 0 -0.383550 -3.455411 -0.583216 38 1 0 -1.026471 1.241665 -1.341727 39 1 0 -2.695112 0.039253 -2.559140 40 1 0 -5.980304 -1.248847 0.920535 41 1 0 -5.093713 -0.310202 -3.178573 42 1 0 -3.674657 1.985519 2.322972 43 1 0 3.095481 -1.143440 3.228631 44 1 0 -3.114995 4.364794 -1.054186 45 1 0 5.135327 -1.024900 2.246408 46 1 0 3.117379 -0.064890 -1.421926 47 1 0 7.289511 -0.391334 1.238462 48 1 0 5.290710 0.562882 -2.449472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740729 4.679107 0.000000 4 O 4.531297 4.239656 6.295504 0.000000 5 N 4.975472 3.364458 6.045396 2.987519 0.000000 6 N 2.561246 5.341363 8.682220 3.077996 4.876943 7 N 5.885799 4.488831 6.301689 2.864227 1.349055 8 N 7.044993 4.506028 5.880839 4.817525 2.186429 9 N 9.345261 12.848175 15.736975 9.505761 11.253823 10 C 3.802590 2.863798 5.661159 1.407417 2.463458 11 C 2.834463 3.114853 6.351344 2.387159 3.818179 12 C 3.569782 2.876074 6.369538 2.406330 1.450888 13 C 4.990080 2.363666 4.129338 2.416665 2.826813 14 C 3.953247 4.138978 6.363707 2.815959 5.007960 15 C 1.744572 4.162239 7.820743 2.981308 4.308986 16 C 5.225166 1.351436 3.585376 3.725961 3.282194 17 C 6.219569 3.611948 3.610833 2.754447 3.633569 18 C 2.535022 6.260917 9.942681 4.323655 5.696682 19 C 6.536534 2.337061 2.342681 4.862683 4.317399 20 C 7.373678 4.107476 2.352156 4.144162 4.593067 21 C 5.820169 3.387929 5.775683 4.225232 1.341441 22 C 1.715290 6.012008 10.129732 5.047101 5.832912 23 C 7.480439 3.588236 1.340386 4.991881 4.852368 24 C 3.981070 7.642217 11.096849 5.128667 6.701226 25 C 7.009107 4.999093 6.173586 4.079894 2.086751 26 C 4.698523 8.732661 12.401770 6.498238 7.843653 27 C 4.972872 8.058128 11.025034 4.852076 6.792960 28 C 6.073787 10.007750 13.503486 7.428385 8.888456 29 C 6.290300 9.423021 12.245505 6.034519 7.973369 30 C 6.755979 10.316405 13.431499 7.228033 8.944984 31 C 8.189679 11.715323 14.696598 8.467124 10.206862 32 H 2.789424 2.388257 6.068838 3.304396 4.041816 33 H 3.266482 3.868687 7.410778 2.536629 2.078904 34 H 3.217353 2.282693 6.429225 3.350206 2.061177 35 H 4.400417 4.969114 6.902027 2.509076 5.191861 36 H 4.818654 3.953018 5.429014 3.121185 5.134181 37 H 3.891855 4.676222 7.063326 3.836919 5.915730 38 H 5.159598 4.537286 6.320084 0.973348 2.547323 39 H 6.418901 4.489447 4.494680 2.348219 3.909465 40 H 6.953988 2.580215 2.608357 5.832385 4.986582 41 H 8.325992 5.190395 2.590270 4.773606 5.423658 42 H 5.677684 2.969930 5.834011 4.872669 2.128591 43 H 2.451437 6.818918 11.089978 6.079194 6.630703 44 H 7.964976 5.998199 6.591689 4.683104 3.127516 45 H 4.424203 8.706078 12.639437 6.988191 8.073258 46 H 4.904725 7.434107 10.098585 3.923645 6.120916 47 H 6.774719 10.869651 14.500006 8.468415 9.801474 48 H 7.116438 9.900596 12.364494 6.202303 8.288792 6 7 8 9 10 6 N 0.000000 7 N 5.225333 0.000000 8 N 7.050126 2.253778 0.000000 9 N 7.614844 10.960486 13.052031 0.000000 10 C 3.212856 2.969907 4.411963 10.374885 0.000000 11 C 2.488273 4.469069 5.834424 10.046926 1.555572 12 C 3.591291 2.427730 3.601601 10.460285 1.547726 13 C 4.647676 3.294082 4.151053 11.797839 1.531821 14 C 2.992474 5.403115 6.895998 10.062975 2.546798 15 C 1.296329 4.946005 6.476560 8.869401 2.534450 16 C 5.514752 4.082666 4.243366 12.911639 2.561609 17 C 5.450044 3.619081 4.525476 12.160023 2.551310 18 C 1.380651 6.098812 7.853428 6.862629 4.405056 19 C 6.840148 4.972800 4.702697 14.201465 3.854650 20 C 6.787307 4.587937 4.959926 13.510307 3.842447 21 C 6.101775 2.198885 1.322839 12.518587 3.526175 22 C 2.315790 6.493407 7.948679 7.761832 4.760169 23 C 7.360925 5.157991 5.022126 14.445896 4.320777 24 C 2.460618 6.875433 8.792177 5.387744 5.526973 25 C 6.532688 1.321998 1.355525 12.113036 4.072699 26 C 3.739842 8.073378 9.902950 4.831536 6.815468 27 C 2.842027 6.699575 8.797257 4.832310 5.589206 28 C 4.878042 8.965908 10.884138 3.509087 7.921384 29 C 4.226324 7.747004 9.885266 3.508827 6.890255 30 C 5.071022 8.819011 10.875150 2.595990 7.952570 31 C 6.474973 9.978603 12.060498 1.158044 9.282750 32 H 3.328705 4.933728 5.913552 10.941298 2.140818 33 H 3.035344 2.721082 4.204861 9.489624 2.159669 34 H 3.997064 3.302526 3.914463 11.067812 2.200608 35 H 2.751853 5.337162 7.093645 9.272221 2.809905 36 H 4.032474 5.492062 6.787167 11.025331 2.769117 37 H 3.215198 6.409157 7.848751 10.085297 3.494348 38 H 3.798341 2.055038 4.152631 9.741971 1.936748 39 H 5.212519 3.576126 4.907164 11.445977 2.725016 40 H 7.583195 5.776625 5.184777 15.052129 4.715174 41 H 7.523306 5.202400 5.604430 13.909083 4.717945 42 H 6.401399 3.226317 2.155155 13.074416 3.916592 43 H 3.358685 7.323998 8.676300 7.724985 5.770631 44 H 7.265836 2.101910 2.150981 12.362180 4.910843 45 H 4.092486 8.464274 10.135952 5.635981 7.100352 46 H 2.469695 5.934395 8.093988 5.651556 4.806083 47 H 5.842809 9.922803 11.778890 3.488853 8.902469 48 H 4.861615 7.895519 10.096675 3.487798 7.224757 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521235 2.530147 0.000000 14 C 1.530758 3.902220 3.059924 0.000000 15 C 1.507532 2.889383 3.861650 2.489868 0.000000 16 C 3.167265 3.064960 1.393635 3.840996 4.494032 17 C 3.548540 3.660878 1.395490 3.583326 4.888725 18 C 3.670965 4.424871 5.880397 4.269857 2.216357 19 C 4.441320 4.372693 2.449605 4.854404 5.829371 20 C 4.723052 4.816331 2.436794 4.643040 6.144899 21 C 4.797906 2.527950 3.431147 6.002962 5.393878 22 C 3.914111 4.506006 6.162179 4.777049 2.434731 23 C 5.056839 5.074220 2.788956 5.162067 6.512686 24 C 4.940031 5.572412 7.019632 5.312303 3.585314 25 C 5.598236 3.473839 4.010417 6.515937 6.180149 26 C 6.159279 6.717844 8.317071 6.569280 4.720264 27 C 5.225169 5.824363 7.024703 5.364594 4.127696 28 C 7.354381 7.857365 9.422412 7.643502 5.971432 29 C 6.588547 7.106061 8.298927 6.631622 5.513343 30 C 7.537472 8.025536 9.413542 7.669348 6.301404 31 C 8.921389 9.363490 10.722118 8.981353 7.721544 32 H 1.095004 2.806622 2.643409 2.158948 2.117179 33 H 2.859292 1.092729 3.455205 4.189656 2.642378 34 H 2.721652 1.089879 2.897606 4.203670 3.033283 35 H 2.160537 4.172174 3.510131 1.090486 2.737820 36 H 2.170088 4.239852 2.691138 1.092347 3.443567 37 H 2.162247 4.697345 4.010195 1.092017 2.722434 38 H 3.227511 2.449938 2.685975 3.766268 3.750230 39 H 3.735009 3.917204 2.133553 3.577356 4.908380 40 H 5.159453 5.044425 3.426071 5.646120 6.479837 41 H 5.604022 5.735704 3.423558 5.339413 6.999070 42 H 4.941993 2.860828 3.752094 6.229904 5.528646 43 H 4.948876 5.363720 7.158858 5.825773 3.494297 44 H 6.457711 4.456932 4.797646 7.243113 7.037768 45 H 6.334176 6.888007 8.583615 6.863373 4.839162 46 H 4.580777 5.215276 6.173503 4.622967 3.727902 47 H 8.291586 8.765420 10.410246 8.612291 6.866437 48 H 7.060283 7.543181 8.550191 6.972221 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767520 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402062 4.185341 6.869795 4.129172 4.805118 22 C 6.652097 7.247076 1.368373 8.007706 8.521406 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910832 7.745797 1.475049 9.258103 9.116966 25 C 4.534244 4.153583 7.384440 5.130795 4.785946 26 C 9.125746 9.106603 2.508056 10.487236 10.473680 27 C 8.099192 7.516189 2.484381 9.395347 8.888525 28 C 10.321721 10.100995 3.778913 11.674624 11.479438 29 C 9.422675 8.687715 3.763801 10.700477 10.047353 30 C 10.454049 9.913428 4.266664 11.770841 11.286137 31 C 11.808043 11.139130 5.704594 13.109385 12.500468 32 H 2.765950 3.846531 4.315013 3.985871 4.811426 33 H 4.123110 4.471006 3.659635 5.449159 5.722607 34 H 2.942023 4.210152 4.680625 4.229892 5.209963 35 H 4.551621 3.774516 4.071411 5.567811 4.933609 36 H 3.381429 2.958702 5.335343 4.156506 3.803216 37 H 4.574526 4.589596 4.290081 5.532209 5.540514 38 H 3.962719 2.851588 4.917854 5.012654 4.165620 39 H 3.355049 1.083638 6.547191 3.873173 2.148359 40 H 2.153591 3.872204 8.656407 1.082680 3.413386 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335452 4.693701 7.094891 3.997461 5.204933 43 H 7.567639 8.282152 2.213683 8.914737 9.544904 44 H 5.408499 4.672892 8.125083 5.877460 5.188521 45 H 9.249192 9.498269 2.735442 10.614037 10.840227 46 H 7.330493 6.551084 2.673395 8.581724 7.912423 47 H 11.257754 11.134407 4.655196 12.619597 12.511538 48 H 9.761857 8.771592 4.633866 10.983975 10.096313 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756548 8.826069 0.000000 24 C 7.934299 2.536681 9.768358 0.000000 25 C 2.091511 7.702227 5.217821 8.162744 0.000000 26 C 9.018135 3.022593 11.072155 1.401365 9.328169 27 C 8.099960 3.766757 9.714096 1.400856 7.980307 28 C 10.094405 4.404392 12.174923 2.421961 10.202265 29 C 9.280722 4.948090 10.948924 2.422024 8.981681 30 C 10.212135 5.203036 12.118485 2.791754 10.044006 31 C 11.474450 6.616788 13.395507 4.229700 11.162921 32 H 4.769770 4.230505 4.838560 5.697219 5.924848 33 H 3.245752 3.817183 6.102053 4.692245 3.888667 34 H 2.642766 4.444635 5.188127 5.971778 4.134689 35 H 6.321301 4.869955 5.694312 4.863373 6.510824 36 H 5.984557 5.798471 4.302655 6.375302 6.461714 37 H 6.875154 4.677859 5.930718 5.330850 7.535780 38 H 3.770878 5.622236 5.057092 5.622942 3.251038 39 H 4.680577 7.217165 3.372270 7.354237 4.238185 40 H 4.581299 8.524381 2.163054 9.986762 5.829419 41 H 5.641922 9.388803 2.141532 9.781211 5.300217 42 H 1.081185 6.861781 4.882201 8.273488 3.152428 43 H 7.557392 1.079922 9.796674 2.941691 8.488257 44 H 3.135850 8.551602 5.751283 8.774827 1.080504 45 H 9.162766 2.726976 11.317246 2.161991 9.694714 46 H 7.454592 4.031066 8.803272 2.146684 7.218571 47 H 10.968869 5.068209 13.169576 3.406310 11.139039 48 H 9.609874 5.890337 11.100690 3.406705 9.085821 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805532 6.152494 8.075697 7.531512 8.391746 33 H 5.792450 4.971266 6.891835 6.215555 7.072651 34 H 7.002654 6.439329 8.235003 7.760584 8.567867 35 H 6.183759 4.662318 7.124183 5.845668 6.978178 36 H 7.651057 6.349310 8.708686 7.584841 8.678730 37 H 6.461507 5.534625 7.555130 6.775369 7.690745 38 H 6.961855 5.266994 7.824597 6.356911 7.560464 39 H 8.745039 6.945513 9.631502 8.025108 9.310894 40 H 11.157682 10.230719 12.393437 11.562684 12.577931 41 H 11.162464 9.422365 12.094523 10.502155 11.793649 42 H 9.287566 8.600515 10.443460 9.835972 10.691506 43 H 2.916130 4.304243 4.246809 5.302422 5.276921 44 H 9.946962 8.448396 10.720238 9.340811 10.442045 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150582 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800973 0.000000 33 H 8.398261 3.329252 0.000000 34 H 9.946546 2.562212 1.782546 0.000000 35 H 8.226764 3.061651 4.269414 4.699612 0.000000 36 H 9.963296 2.502435 4.747919 4.521916 1.777485 37 H 9.003352 2.488119 4.909122 4.831510 1.774753 38 H 8.740918 4.038716 2.567895 3.507068 3.450575 39 H 10.467879 4.300912 4.513772 4.670740 3.444589 40 H 13.942968 4.520708 6.127506 4.696274 6.453967 41 H 12.943864 5.785613 6.577213 6.217399 5.484799 42 H 12.000522 4.678430 3.636505 2.534684 6.707144 43 H 6.618991 5.166601 4.632095 5.206476 5.932552 44 H 11.472843 6.864989 4.778283 5.186483 7.124783 45 H 4.587357 6.825851 5.996998 7.006708 6.639200 46 H 4.600729 5.592511 4.467668 5.939440 3.821901 47 H 2.674337 8.951088 7.786559 9.075091 8.138916 48 H 2.673181 8.067925 6.701196 8.300459 6.074047 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963698 4.801168 0.000000 39 H 3.095302 4.632523 2.390032 0.000000 40 H 4.975807 6.201117 5.988401 4.955788 0.000000 41 H 4.460400 6.230077 4.724908 2.501820 4.297650 42 H 6.205282 6.991498 4.582165 5.346259 4.212359 43 H 6.842732 5.655002 6.600560 8.272123 9.365271 44 H 7.148478 8.296880 3.768096 4.599076 6.604733 45 H 7.950827 6.661243 7.481964 9.248864 11.196667 46 H 5.533175 4.945258 4.345688 5.923610 9.468724 47 H 9.688987 8.460670 8.858872 10.691112 13.301293 48 H 7.840301 7.199085 6.449388 8.003722 11.902734 41 42 43 44 45 41 H 0.000000 42 H 6.127892 0.000000 43 H 10.431177 7.513014 0.000000 44 H 5.503084 4.168857 9.340941 0.000000 45 H 11.600623 9.310440 2.267109 10.392812 0.000000 46 H 8.400477 8.022481 4.774037 7.655052 4.295394 47 H 13.147662 11.271139 4.702799 11.667507 2.461274 48 H 10.446535 10.255629 6.322295 9.330446 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617406 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6750765798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 -0.000004 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1344 232. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000819 -0.000003320 -0.000001939 2 9 0.000000510 -0.000002418 -0.000000131 3 9 -0.000000179 0.000001215 0.000000581 4 8 -0.000000513 0.000001386 0.000000553 5 7 0.000000405 -0.000001072 0.000003410 6 7 0.000000061 -0.000000143 -0.000001479 7 7 -0.000000677 0.000000104 0.000003865 8 7 -0.000000207 -0.000001267 0.000005199 9 7 -0.000000452 0.000002588 -0.000001134 10 6 0.000000021 0.000000060 0.000000044 11 6 0.000000315 -0.000000514 -0.000001548 12 6 0.000000168 -0.000001358 0.000001468 13 6 0.000000058 0.000000156 0.000000577 14 6 0.000000018 0.000001047 -0.000002663 15 6 0.000000296 -0.000001126 -0.000001712 16 6 0.000000105 -0.000000939 0.000000065 17 6 -0.000000519 0.000002055 0.000000603 18 6 0.000000511 -0.000001276 -0.000001678 19 6 0.000000168 -0.000000613 0.000000290 20 6 -0.000000450 0.000002259 0.000000756 21 6 0.000000070 -0.000001977 0.000003742 22 6 0.000000557 -0.000002461 -0.000002032 23 6 -0.000000371 0.000000997 0.000000462 24 6 0.000000204 -0.000000276 -0.000001470 25 6 -0.000000167 0.000000381 0.000005397 26 6 0.000000278 -0.000001139 -0.000002034 27 6 -0.000000152 0.000001447 -0.000001023 28 6 0.000000187 -0.000000350 -0.000001786 29 6 -0.000000490 0.000002117 -0.000001028 30 6 -0.000000278 0.000001201 -0.000001296 31 6 -0.000000268 0.000002277 -0.000001178 32 1 0.000000338 -0.000001384 -0.000001962 33 1 0.000000199 -0.000001514 0.000001521 34 1 0.000000455 -0.000002498 0.000001094 35 1 -0.000000248 0.000001993 -0.000002390 36 1 -0.000000178 0.000001510 -0.000002725 37 1 0.000000080 0.000000642 -0.000004019 38 1 -0.000000400 0.000001491 0.000001961 39 1 -0.000000639 0.000002916 0.000000789 40 1 0.000000300 -0.000001612 0.000000017 41 1 -0.000000749 0.000003457 0.000000976 42 1 0.000000510 -0.000003148 0.000003511 43 1 0.000000910 -0.000003762 -0.000002035 44 1 -0.000000609 0.000001028 0.000006219 45 1 0.000000628 -0.000002436 -0.000002398 46 1 -0.000000338 0.000001944 -0.000000742 47 1 0.000000338 -0.000001026 -0.000002175 48 1 -0.000000626 0.000003357 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000656 RMS 0.000000117 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= -6.87D-11 DEPred=-5.60D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08725 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.92254128D-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= 1.55663585D-03 Quartic linear search produced a step of -0.13960. Iteration 1 RMS(Cart)= 0.00005460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85777 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 -0.00000 -0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 -0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 -0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 -0.00000 0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 0.00000 -0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 -0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 -0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 -0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 0.00000 -0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 A85 3.14161 0.00000 -0.00000 0.00001 0.00000 3.14162 D1 0.00622 0.00000 -0.00000 0.00000 0.00000 0.00622 D2 -3.13833 -0.00000 0.00000 -0.00000 -0.00000 -3.13833 D3 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 -0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 -0.00000 0.00000 -0.00000 0.00000 -2.90006 D6 -0.82120 -0.00000 0.00000 -0.00000 0.00000 -0.82119 D7 1.30089 0.00000 0.00000 0.00000 0.00000 1.30090 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02895 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01991 0.00000 -0.00000 0.00001 0.00001 -1.01990 D11 1.05743 0.00000 -0.00000 0.00001 0.00001 1.05743 D12 3.12679 -0.00000 -0.00000 0.00001 0.00001 3.12680 D13 1.96642 0.00000 -0.00000 0.00002 0.00001 1.96644 D14 -2.23943 0.00000 -0.00000 0.00002 0.00001 -2.23941 D15 -0.17006 -0.00000 -0.00000 0.00002 0.00001 -0.17005 D16 -0.01984 -0.00000 -0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01905 -0.00000 0.00000 -0.00001 -0.00001 -3.01906 D19 0.12971 0.00000 0.00000 -0.00000 -0.00000 0.12970 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 -0.00000 0.00001 0.00000 3.14029 D22 -0.00054 -0.00000 -0.00000 -0.00001 -0.00001 -0.00054 D23 -3.13487 -0.00000 0.00000 -0.00001 -0.00001 -3.13488 D24 -0.00407 -0.00000 -0.00000 -0.00000 -0.00001 -0.00407 D25 3.13230 -0.00000 -0.00000 0.00000 0.00000 3.13230 D26 0.01601 -0.00000 -0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 -0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 0.00000 0.00000 0.00000 0.00001 -0.92873 D31 1.22458 0.00000 0.00000 0.00000 0.00001 1.22459 D32 -3.00909 0.00000 0.00000 0.00000 0.00001 -3.00909 D33 -2.99482 0.00000 0.00000 0.00000 0.00001 -2.99481 D34 -0.84150 0.00000 0.00000 0.00000 0.00001 -0.84150 D35 1.20801 0.00000 0.00000 0.00000 0.00001 1.20802 D36 1.16521 -0.00000 0.00000 0.00000 0.00000 1.16521 D37 -2.96467 -0.00000 0.00000 0.00000 0.00001 -2.96466 D38 -0.91515 -0.00000 0.00000 0.00000 0.00001 -0.91515 D39 1.29056 0.00000 -0.00000 0.00000 -0.00000 1.29055 D40 -0.78987 -0.00000 -0.00000 0.00000 -0.00000 -0.78987 D41 -2.90114 0.00000 -0.00000 0.00000 0.00000 -2.90114 D42 -2.94488 0.00000 -0.00000 0.00000 -0.00000 -2.94488 D43 1.25788 0.00000 -0.00000 0.00000 -0.00000 1.25788 D44 -0.85339 0.00000 -0.00000 0.00000 0.00000 -0.85339 D45 -0.83209 -0.00000 -0.00000 0.00000 -0.00000 -0.83209 D46 -2.91252 -0.00000 -0.00000 0.00000 -0.00000 -2.91252 D47 1.25940 -0.00000 -0.00000 0.00000 -0.00000 1.25940 D48 -3.04262 -0.00000 -0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 -0.00000 -0.00000 0.00000 0.00000 0.10022 D50 1.18225 -0.00000 -0.00000 -0.00000 -0.00000 1.18224 D51 -1.95810 -0.00000 -0.00000 0.00001 0.00000 -1.95810 D52 -0.93657 -0.00000 -0.00000 0.00000 -0.00000 -0.93657 D53 2.20627 0.00000 -0.00000 0.00001 0.00000 2.20628 D54 1.10612 0.00000 0.00000 0.00001 0.00001 1.10613 D55 -0.99502 0.00000 0.00000 0.00001 0.00001 -0.99501 D56 -3.08735 0.00000 0.00000 0.00001 0.00001 -3.08734 D57 -1.06299 -0.00000 0.00000 0.00001 0.00001 -1.06298 D58 3.11906 -0.00000 0.00000 0.00001 0.00001 3.11906 D59 1.02672 -0.00000 0.00000 0.00001 0.00001 1.02673 D60 -3.12884 -0.00000 0.00000 0.00001 0.00001 -3.12884 D61 1.05320 -0.00000 0.00000 0.00001 0.00001 1.05321 D62 -1.03913 -0.00000 0.00000 0.00001 0.00001 -1.03912 D63 1.86193 -0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28297 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-0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00001 0.00001 0.00517 D86 -3.12663 -0.00000 0.00000 0.00000 0.00001 -3.12663 D87 3.13889 0.00000 -0.00000 0.00001 0.00001 3.13889 D88 0.00709 0.00000 0.00000 0.00001 0.00001 0.00709 D89 -2.95713 0.00000 0.00001 0.00008 0.00010 -2.95704 D90 0.18454 0.00000 0.00001 0.00008 0.00009 0.18463 D91 0.19263 0.00000 0.00001 0.00008 0.00010 0.19272 D92 -2.94889 -0.00000 0.00001 0.00008 0.00009 -2.94880 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13346 -0.00000 0.00000 -0.00001 -0.00000 -3.13347 D102 0.02110 -0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13517 0.00000 -0.00000 0.00001 0.00001 3.13518 D106 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 -0.00000 0.00000 -0.00000 -0.00635 D108 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12437 -0.00000 -0.00000 -0.00001 -0.00001 3.12435 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00437 0.00000 -0.00000 0.00000 0.00000 -0.00437 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14112 -0.00000 0.00000 -0.00001 -0.00001 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.722135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757809 -1.550714 2.613051 2 9 0 -3.555450 -0.924274 1.740464 3 9 0 -6.938812 -0.986707 -1.491101 4 8 0 -0.783509 0.306784 -1.221889 5 7 0 -2.203764 2.004652 0.784454 6 7 0 1.569201 -1.036967 0.238668 7 7 0 -1.994647 2.742595 -0.325347 8 7 0 -3.829693 3.466309 0.764770 9 7 0 8.696807 0.780455 -1.731121 10 6 0 -1.506663 -0.179512 -0.116724 11 6 0 -0.867570 -1.537882 0.290949 12 6 0 -1.387725 0.834060 1.046884 13 6 0 -2.976279 -0.397524 -0.489786 14 6 0 -0.783460 -2.491150 -0.903799 15 6 0 0.498717 -1.349554 0.899593 16 6 0 -3.934627 -0.764329 0.453210 17 6 0 -3.420338 -0.237609 -1.803038 18 6 0 2.669093 -0.932669 1.066652 19 6 0 -5.270065 -0.968419 0.153012 20 6 0 -4.752113 -0.433382 -2.158046 21 6 0 -3.306583 2.438601 1.412900 22 6 0 2.416186 -1.173745 2.389666 23 6 0 -5.651874 -0.795517 -1.168809 24 6 0 3.973878 -0.574162 0.479472 25 6 0 -2.993466 3.608023 -0.292628 26 6 0 5.158066 -0.666452 1.223114 27 6 0 4.034239 -0.131928 -0.848377 28 6 0 6.375318 -0.316905 0.660568 29 6 0 5.247047 0.218627 -1.422296 30 6 0 6.420948 0.127813 -0.666373 31 6 0 7.681606 0.489311 -1.256076 32 1 0 -1.519503 -1.969448 1.057609 33 1 0 -0.343391 1.144264 1.131705 34 1 0 -1.718772 0.407368 1.993551 35 1 0 -0.125092 -2.073270 -1.666091 36 1 0 -1.773504 -2.650989 -1.336797 37 1 0 -0.383546 -3.455405 -0.583199 38 1 0 -1.026488 1.241665 -1.341747 39 1 0 -2.695125 0.039231 -2.559145 40 1 0 -5.980298 -1.248874 0.920547 41 1 0 -5.093722 -0.310257 -3.178571 42 1 0 -3.674641 1.985552 2.322978 43 1 0 3.095478 -1.143392 3.228637 44 1 0 -3.115022 4.364799 -1.054208 45 1 0 5.135342 -1.025072 2.246357 46 1 0 3.117366 -0.064707 -1.421868 47 1 0 7.289537 -0.391522 1.238415 48 1 0 5.290705 0.563043 -2.449413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445002 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531305 4.239657 6.295502 0.000000 5 N 4.975471 3.364464 6.045416 2.987523 0.000000 6 N 2.561247 5.341361 8.682218 3.078009 4.876945 7 N 5.885804 4.488831 6.301701 2.864230 1.349055 8 N 7.044987 4.506041 5.880895 4.817536 2.186430 9 N 9.345259 12.848183 15.736996 9.505792 11.253854 10 C 3.802592 2.863799 5.661158 1.407417 2.463462 11 C 2.834463 3.114853 6.351336 2.387160 3.818181 12 C 3.569782 2.876078 6.369547 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826821 14 C 3.953247 4.138980 6.363697 2.815958 5.007964 15 C 1.744572 4.162234 7.820736 2.981316 4.308986 16 C 5.225158 1.351436 3.585376 3.725961 3.282204 17 C 6.219566 3.611948 3.610832 2.754445 3.633579 18 C 2.535022 6.260913 9.942679 4.323670 5.696686 19 C 6.536523 2.337062 2.342682 4.862682 4.317415 20 C 7.373673 4.107476 2.352155 4.144159 4.593082 21 C 5.820161 3.387943 5.775728 4.225240 1.341441 22 C 1.715290 6.012000 10.129725 5.047112 5.832911 23 C 7.480430 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642215 11.096853 5.128686 6.701236 25 C 7.009109 4.999100 6.173624 4.079904 2.086752 26 C 4.698521 8.732668 12.401773 6.498272 7.843709 27 C 4.972869 8.058119 11.025043 4.852079 6.792922 28 C 6.073786 10.007758 13.503495 7.428421 8.888511 29 C 6.290298 9.423016 12.245518 6.034529 7.973344 30 C 6.755976 10.316408 13.431512 7.228059 8.945004 31 C 8.189677 11.715328 14.696615 8.467152 10.206889 32 H 2.789425 2.388254 6.068823 3.304395 4.041819 33 H 3.266486 3.868690 7.410785 2.536628 2.078904 34 H 3.217347 2.282698 6.429234 3.350206 2.061176 35 H 4.400413 4.969121 6.902030 2.509081 5.191869 36 H 4.818656 3.953025 5.429001 3.121172 5.134182 37 H 3.891858 4.676217 7.063304 3.836921 5.915732 38 H 5.159605 4.537286 6.320089 0.973348 2.547325 39 H 6.418901 4.489447 4.494679 2.348215 3.909472 40 H 6.953975 2.580216 2.608357 5.832385 4.986598 41 H 8.325986 5.190395 2.590270 4.773603 5.423674 42 H 5.677669 2.969952 5.834066 4.872677 2.128590 43 H 2.451439 6.818909 11.089971 6.079205 6.630700 44 H 7.964980 5.998204 6.591726 4.683113 3.127517 45 H 4.424202 8.706088 12.639433 6.988231 8.073344 46 H 4.904722 7.434089 10.098594 3.923624 6.120828 47 H 6.774718 10.869665 14.500014 8.468459 9.801556 48 H 7.116435 9.900588 12.364513 6.202303 8.288740 6 7 8 9 10 6 N 0.000000 7 N 5.225343 0.000000 8 N 7.050131 2.253778 0.000000 9 N 7.614845 10.960537 13.052069 0.000000 10 C 3.212861 2.969908 4.411974 10.374903 0.000000 11 C 2.488273 4.469071 5.834433 10.046928 1.555573 12 C 3.591290 2.427730 3.601602 10.460305 1.547727 13 C 4.647679 3.294083 4.151076 11.797860 1.531821 14 C 2.992473 5.403116 6.896013 10.062968 2.546799 15 C 1.296329 4.946010 6.476562 8.869401 2.534452 16 C 5.514751 4.082669 4.243393 12.911653 2.561610 17 C 5.450049 3.619085 4.525508 12.160051 2.551310 18 C 1.380651 6.098827 7.853430 6.862628 4.405062 19 C 6.840146 4.972808 4.702737 14.201480 3.854650 20 C 6.787309 4.587945 4.959971 13.510334 3.842446 21 C 6.101775 2.198885 1.322839 12.518614 3.526184 22 C 2.315790 6.493416 7.948673 7.761828 4.760172 23 C 7.360925 5.158001 5.022175 14.445918 4.320777 24 C 2.460619 6.875456 8.792186 5.387743 5.526982 25 C 6.532698 1.321998 1.355525 12.113088 4.072707 26 C 3.739835 8.073452 9.903011 4.831535 6.815489 27 C 2.842037 6.699545 8.797215 4.832310 5.589201 28 C 4.878037 8.965985 10.884201 3.509086 7.921407 29 C 4.226330 7.746989 9.885237 3.508827 6.890256 30 C 5.071022 8.819048 10.875173 2.595990 7.952583 31 C 6.474974 9.978648 12.060529 1.158044 9.282766 32 H 3.328705 4.933728 5.913560 10.941297 2.140817 33 H 3.035340 2.721086 4.204859 9.489642 2.159667 34 H 3.997059 3.302526 3.914462 11.067821 2.200609 35 H 2.751847 5.337170 7.093666 9.272210 2.809911 36 H 4.032472 5.492056 6.787182 11.025321 2.769112 37 H 3.215203 6.409160 7.848763 10.085289 3.494348 38 H 3.798351 2.055041 4.152641 9.742011 1.936748 39 H 5.212527 3.576129 4.907191 11.446011 2.725015 40 H 7.583192 5.776633 5.184816 15.052140 4.715175 41 H 7.523309 5.202410 5.604478 13.909115 4.717944 42 H 6.401394 3.226317 2.155155 13.074429 3.916602 43 H 3.358685 7.324006 8.676289 7.724977 5.770634 44 H 7.265848 2.101910 2.150981 12.362243 4.910850 45 H 4.092471 8.464379 10.136048 5.635982 7.100378 46 H 2.469714 5.934305 8.093893 5.651557 4.806062 47 H 5.842802 9.922908 11.778985 3.488852 8.902499 48 H 4.861625 7.895470 10.096614 3.487799 7.224752 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902220 3.059925 0.000000 15 C 1.507532 2.889382 3.861649 2.489868 0.000000 16 C 3.167263 3.064964 1.393635 3.840995 4.494028 17 C 3.548537 3.660880 1.395490 3.583324 4.888725 18 C 3.670965 4.424872 5.880400 4.269855 2.216357 19 C 4.441315 4.372700 2.449605 4.854399 5.829365 20 C 4.723047 4.816336 2.436794 4.643033 6.144896 21 C 4.797913 2.527951 3.431168 6.002974 5.393877 22 C 3.914111 4.506006 6.162179 4.777049 2.434731 23 C 5.056833 5.074227 2.788957 5.162060 6.512681 24 C 4.940032 5.572417 7.019640 5.312301 3.585314 25 C 5.598243 3.473840 4.010433 6.515948 6.180154 26 C 6.159270 6.717885 8.317086 6.569247 4.720257 27 C 5.225179 5.824332 7.024706 5.364626 4.127703 28 C 7.354375 7.857404 9.422430 7.643473 5.971427 29 C 6.588556 7.106040 8.298934 6.631647 5.513348 30 C 7.537473 8.025547 9.413556 7.669343 6.301404 31 C 8.921391 9.363506 10.722136 8.981347 7.721544 32 H 1.095004 2.806624 2.643402 2.158947 2.117179 33 H 2.859290 1.092729 3.455206 4.189651 2.642376 34 H 2.721653 1.089879 2.897608 4.203671 3.033278 35 H 2.160537 4.172175 3.510141 1.090486 2.737816 36 H 2.170087 4.239850 2.691134 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722438 38 H 3.227511 2.449937 2.685975 3.766267 3.750236 39 H 3.735007 3.917205 2.133553 3.577354 4.908382 40 H 5.159448 5.044433 3.426071 5.646115 6.479831 41 H 5.604016 5.735708 3.423558 5.339405 6.999067 42 H 4.942001 2.860827 3.752119 6.229918 5.528641 43 H 4.948877 5.363718 7.158856 5.825773 3.494298 44 H 6.457718 4.456934 4.797659 7.243124 7.037775 45 H 6.334158 6.888071 8.583630 6.863315 4.839149 46 H 4.580797 5.215206 6.173497 4.623036 3.727914 47 H 8.291575 8.765478 10.410268 8.612246 6.866430 48 H 7.060299 7.543141 8.550196 6.972266 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634288 6.767526 0.000000 19 C 1.383895 2.789571 7.991637 0.000000 20 C 2.756169 1.392114 8.106927 2.428071 0.000000 21 C 3.402088 4.185367 6.869793 4.129208 4.805154 22 C 6.652091 7.247078 1.368373 8.007699 8.521405 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910834 7.745809 1.475049 9.258104 9.116975 25 C 4.534260 4.153606 7.384450 5.130820 4.785977 26 C 9.125755 9.106620 2.508054 10.487241 10.473692 27 C 8.099190 7.516200 2.484380 9.395348 8.888537 28 C 10.321732 10.101016 3.778911 11.674632 11.479455 29 C 9.422678 8.687732 3.763800 10.700482 10.047370 30 C 10.454058 9.913448 4.266663 11.770850 11.286156 31 C 11.808054 11.139154 5.704593 13.109398 12.500492 32 H 2.765942 3.846523 4.315012 3.985859 4.811414 33 H 4.123113 4.471006 3.659637 5.449164 5.722610 34 H 2.942029 4.210155 4.680620 4.229900 5.209969 35 H 4.551628 3.774527 4.071404 5.567817 4.933617 36 H 3.381429 2.958691 5.335340 4.156503 3.803202 37 H 4.574517 4.589589 4.290083 5.532194 5.540500 38 H 3.962721 2.851589 4.917868 5.012657 4.165623 39 H 3.355049 1.083638 6.547200 3.873173 2.148358 40 H 2.153591 3.872204 8.656402 1.082680 3.413385 41 H 3.839208 2.167391 8.869646 3.400547 1.083203 42 H 3.335486 4.693732 7.094880 3.997508 5.204975 43 H 7.567633 8.282153 2.213682 8.914729 9.544902 44 H 5.408513 4.672913 8.125097 5.877482 5.188551 45 H 9.249201 9.498283 2.735439 10.614039 10.840233 46 H 7.330484 6.551089 2.673395 8.581722 7.912433 47 H 11.257770 11.134431 4.655195 12.619608 12.511556 48 H 9.761859 8.771609 4.633866 10.983982 10.096334 21 22 23 24 25 21 C 0.000000 22 C 6.837631 0.000000 23 C 4.756588 8.826063 0.000000 24 C 7.934301 2.536679 9.768363 0.000000 25 C 2.091511 7.702230 5.217853 8.162763 0.000000 26 C 9.018185 3.022597 11.072161 1.401364 9.328242 27 C 8.099917 3.766749 9.714104 1.400856 7.980271 28 C 10.094455 4.404393 12.174935 2.421961 10.202341 29 C 9.280690 4.948083 10.948937 2.422023 8.981660 30 C 10.212149 5.203032 12.118499 2.791753 10.044040 31 C 11.474470 6.616784 13.395525 4.229699 11.162964 32 H 4.769778 4.230505 4.838547 5.697218 5.924853 33 H 3.245749 3.817184 6.102058 4.692249 3.888667 34 H 2.642764 4.444627 5.188135 5.971775 4.134689 35 H 6.321317 4.869949 5.694318 4.863365 6.510842 36 H 5.984571 5.798472 4.302645 6.375299 6.461720 37 H 6.875162 4.677863 5.930701 5.330851 7.535790 38 H 3.770885 5.622246 5.057096 5.622964 3.251047 39 H 4.680598 7.217170 3.372270 7.354253 4.238206 40 H 4.581335 8.524371 2.163054 9.986761 5.829443 41 H 5.641959 9.388802 2.141531 9.781222 5.300252 42 H 1.081185 6.861762 4.882251 8.273481 3.152428 43 H 7.557378 1.079922 9.796668 2.941686 8.488256 44 H 3.135850 8.551608 5.751314 8.774851 1.080504 45 H 9.162848 2.726986 11.317248 2.161991 9.694821 46 H 7.454501 4.031055 8.803278 2.146684 7.218477 47 H 10.968947 5.068214 13.169588 3.406310 11.139147 48 H 9.609815 5.890328 11.100706 3.406704 9.085765 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805521 6.152504 8.075688 7.531520 8.391745 33 H 5.792502 4.971220 6.891882 6.215523 7.072661 34 H 7.002683 6.439296 8.235030 7.760558 8.567870 35 H 6.183721 4.662349 7.124149 5.845691 6.978169 36 H 7.651025 6.349338 8.708657 7.584862 8.678724 37 H 6.461462 5.534676 7.555090 6.775410 7.690742 38 H 6.961905 5.266984 7.824649 6.356912 7.560496 39 H 8.745060 6.945528 9.631528 8.025130 9.310920 40 H 11.157684 10.230719 12.393442 11.562688 12.577936 41 H 11.162476 9.422382 12.094541 10.502177 11.793671 42 H 9.287601 8.600467 10.443495 9.835935 10.691507 43 H 2.916139 4.304228 4.246812 5.302407 5.276914 44 H 9.947043 8.448364 10.720325 9.340794 10.442087 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398276 3.329254 0.000000 34 H 9.946552 2.562216 1.782545 0.000000 35 H 8.226754 3.061650 4.269408 4.699613 0.000000 36 H 9.963288 2.502437 4.747912 4.521919 1.777485 37 H 9.003346 2.488115 4.909121 4.831509 1.774753 38 H 8.740954 4.038715 2.567893 3.507067 3.450580 39 H 10.467909 4.300905 4.513771 4.670742 3.444601 40 H 13.942977 4.520697 6.127513 4.696283 6.453972 41 H 12.943891 5.785601 6.577216 6.217405 5.484806 42 H 12.000529 4.678440 3.636498 2.534681 6.707161 43 H 6.618983 5.166603 4.632096 5.206467 5.932547 44 H 11.472896 6.864993 4.778284 5.186483 7.124803 45 H 4.587358 6.825829 5.997081 7.006760 6.639137 46 H 4.600729 5.592531 4.467571 5.939375 3.821977 47 H 2.674336 8.951074 7.786630 9.075135 8.138867 48 H 2.673181 8.067939 6.701139 8.300418 6.074093 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963686 4.801170 0.000000 39 H 3.095287 4.632519 2.390033 0.000000 40 H 4.975806 6.201101 5.988405 4.955787 0.000000 41 H 4.460382 6.230062 4.724911 2.501819 4.297649 42 H 6.205303 6.991507 4.582171 5.346283 4.212408 43 H 6.842734 5.655007 6.600569 8.272128 9.365261 44 H 7.148482 8.296890 3.768106 4.599096 6.604754 45 H 7.950771 6.661159 7.482028 9.248882 11.196666 46 H 5.533236 4.945360 4.345636 5.923619 9.468720 47 H 9.688943 8.460606 8.858939 10.691140 13.301301 48 H 7.840342 7.199153 6.449370 8.003743 11.902738 41 42 43 44 45 41 H 0.000000 42 H 6.127934 0.000000 43 H 10.431176 7.512990 0.000000 44 H 5.503119 4.168857 9.340944 0.000000 45 H 11.600628 9.310506 2.267139 10.392928 0.000000 46 H 8.400493 8.022393 4.774017 7.654957 4.295393 47 H 13.147680 11.271199 4.702810 11.667628 2.461277 48 H 10.446562 10.255568 6.322277 9.330391 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484617 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733365329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2356 2249. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003005 -0.000002086 2 9 0.000000565 -0.000002440 -0.000000130 3 9 -0.000000374 0.000001268 0.000000594 4 8 -0.000000144 0.000001493 0.000000652 5 7 -0.000000207 -0.000001322 0.000002946 6 7 0.000000090 -0.000000175 -0.000001482 7 7 0.000000097 0.000000537 0.000003975 8 7 0.000000223 -0.000001281 0.000005513 9 7 -0.000000714 0.000002694 -0.000001012 10 6 -0.000000204 0.000000073 0.000000353 11 6 0.000000216 -0.000000205 -0.000001493 12 6 0.000000261 -0.000001570 0.000001405 13 6 -0.000000165 0.000000450 0.000000258 14 6 -0.000000008 0.000001034 -0.000002734 15 6 0.000000422 -0.000001205 -0.000001633 16 6 0.000000113 -0.000000765 0.000000236 17 6 -0.000000334 0.000001832 0.000000666 18 6 0.000000254 -0.000000948 -0.000001718 19 6 0.000000036 -0.000000636 0.000000094 20 6 -0.000000611 0.000002224 0.000000706 21 6 0.000000067 -0.000001921 0.000003948 22 6 0.000000725 -0.000003046 -0.000001902 23 6 -0.000000075 0.000000971 0.000000637 24 6 0.000000142 -0.000000328 -0.000001623 25 6 -0.000000621 -0.000000302 0.000005044 26 6 0.000000398 -0.000001058 -0.000002033 27 6 -0.000000168 0.000001294 -0.000001101 28 6 0.000000048 -0.000000438 -0.000001849 29 6 -0.000000371 0.000002054 -0.000000880 30 6 -0.000000252 0.000001292 -0.000001349 31 6 -0.000000038 0.000002158 -0.000001279 32 1 0.000000362 -0.000001488 -0.000001786 33 1 0.000000254 -0.000001420 0.000001614 34 1 0.000000434 -0.000002605 0.000001009 35 1 -0.000000257 0.000001994 -0.000002419 36 1 -0.000000119 0.000001471 -0.000002716 37 1 0.000000107 0.000000661 -0.000004051 38 1 -0.000000447 0.000001569 0.000001863 39 1 -0.000000657 0.000002951 0.000000848 40 1 0.000000332 -0.000001600 0.000000077 41 1 -0.000000742 0.000003512 0.000000978 42 1 0.000000382 -0.000003143 0.000003413 43 1 0.000000860 -0.000003737 -0.000002037 44 1 -0.000000601 0.000001036 0.000006250 45 1 0.000000656 -0.000002334 -0.000002342 46 1 -0.000000324 0.000001970 -0.000000768 47 1 0.000000355 -0.000000955 -0.000002113 48 1 -0.000000660 0.000003389 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000070 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= -4.50D-11 DEPred=-3.72D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.20980715D-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: 0.48411 0.51589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A25 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 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0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00437 0.00000 -0.00000 0.00000 0.00000 -0.00437 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.541207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550719 2.613048 2 9 0 -3.555452 -0.924282 1.740459 3 9 0 -6.938809 -0.986694 -1.491112 4 8 0 -0.783505 0.306794 -1.221880 5 7 0 -2.203768 2.004648 0.784468 6 7 0 1.569202 -1.036967 0.238667 7 7 0 -1.994648 2.742598 -0.325328 8 7 0 -3.829705 3.466296 0.764784 9 7 0 8.696807 0.780448 -1.731129 10 6 0 -1.506662 -0.179508 -0.116721 11 6 0 -0.867569 -1.537880 0.290947 12 6 0 -1.387727 0.834057 1.046894 13 6 0 -2.976277 -0.397518 -0.489787 14 6 0 -0.783459 -2.491143 -0.903805 15 6 0 0.498718 -1.349555 0.899591 16 6 0 -3.934627 -0.764328 0.453205 17 6 0 -3.420334 -0.237595 -1.803038 18 6 0 2.669095 -0.932671 1.066650 19 6 0 -5.270065 -0.968416 0.153004 20 6 0 -4.752109 -0.433366 -2.158050 21 6 0 -3.306593 2.438587 1.412911 22 6 0 2.416188 -1.173753 2.389663 23 6 0 -5.651871 -0.795507 -1.168816 24 6 0 3.973879 -0.574165 0.479469 25 6 0 -2.993474 3.608019 -0.292610 26 6 0 5.158061 -0.666404 1.223127 27 6 0 4.034246 -0.131983 -0.848397 28 6 0 6.375313 -0.316859 0.660579 29 6 0 5.247055 0.218570 -1.422318 30 6 0 6.420949 0.127807 -0.666379 31 6 0 7.681607 0.489304 -1.256083 32 1 0 -1.519502 -1.969449 1.057605 33 1 0 -0.343393 1.144262 1.131719 34 1 0 -1.718775 0.407359 1.993557 35 1 0 -0.125094 -2.073259 -1.666097 36 1 0 -1.773504 -2.650982 -1.336802 37 1 0 -0.383544 -3.455399 -0.583211 38 1 0 -1.026484 1.241675 -1.341734 39 1 0 -2.695120 0.039249 -2.559143 40 1 0 -5.980299 -1.248876 0.920536 41 1 0 -5.093716 -0.310234 -3.178575 42 1 0 -3.674653 1.985531 2.322984 43 1 0 3.095480 -1.143407 3.228635 44 1 0 -3.115031 4.364798 -1.054187 45 1 0 5.135334 -1.024978 2.246386 46 1 0 3.117379 -0.064800 -1.421900 47 1 0 7.289527 -0.391435 1.238440 48 1 0 5.290717 0.562945 -2.449447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445005 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531301 4.239657 6.295503 0.000000 5 N 4.975469 3.364460 6.045411 2.987522 0.000000 6 N 2.561247 5.341363 8.682217 3.078006 4.876948 7 N 5.885801 4.488829 6.301697 2.864230 1.349055 8 N 7.044986 4.506032 5.880876 4.817532 2.186429 9 N 9.345260 12.848186 15.736991 9.505788 11.253864 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351337 2.387160 3.818179 12 C 3.569780 2.876077 6.369546 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138977 6.363696 2.815959 5.007962 15 C 1.744572 4.162236 7.820737 2.981313 4.308986 16 C 5.225161 1.351436 3.585376 3.725961 3.282200 17 C 6.219566 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260916 9.942679 4.323666 5.696689 19 C 6.536526 2.337062 2.342681 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593078 21 C 5.820160 3.387935 5.775715 4.225238 1.341441 22 C 1.715290 6.012003 10.129727 5.047108 5.832913 23 C 7.480432 3.588236 1.340386 4.991880 4.852381 24 C 3.981069 7.642218 11.096852 5.128682 6.701241 25 C 7.009106 4.999093 6.173609 4.079901 2.086752 26 C 4.698521 8.732666 12.401772 6.498260 7.843690 27 C 4.972871 8.058128 11.025042 4.852087 6.792957 28 C 6.073786 10.007757 13.503492 7.428410 8.888497 29 C 6.290300 9.423024 12.245516 6.034535 7.973377 30 C 6.755978 10.316411 13.431509 7.228055 8.945012 31 C 8.189678 11.715331 14.696611 8.467149 10.206898 32 H 2.789425 2.388254 6.068826 3.304396 4.041816 33 H 3.266483 3.868690 7.410784 2.536627 2.078904 34 H 3.217346 2.282697 6.429234 3.350206 2.061176 35 H 4.400415 4.969117 6.902025 2.509081 5.191867 36 H 4.818656 3.953020 5.429000 3.121177 5.134180 37 H 3.891858 4.676216 7.063305 3.836921 5.915731 38 H 5.159601 4.537286 6.320089 0.973348 2.547325 39 H 6.418900 4.489447 4.494680 2.348217 3.909470 40 H 6.953979 2.580216 2.608357 5.832385 4.986593 41 H 8.325987 5.190396 2.590270 4.773604 5.423670 42 H 5.677670 2.969942 5.834052 4.872674 2.128590 43 H 2.451438 6.818913 11.089973 6.079201 6.630703 44 H 7.964977 5.998198 6.591710 4.683110 3.127517 45 H 4.424201 8.706082 12.639433 6.988215 8.073305 46 H 4.904725 7.434104 10.098593 3.923645 6.120889 47 H 6.774718 10.869660 14.500011 8.468444 9.801528 48 H 7.116437 9.900599 12.364509 6.202315 8.288789 6 7 8 9 10 6 N 0.000000 7 N 5.225344 0.000000 8 N 7.050133 2.253778 0.000000 9 N 7.614844 10.960544 13.052083 0.000000 10 C 3.212861 2.969907 4.411968 10.374903 0.000000 11 C 2.488273 4.469070 5.834428 10.046927 1.555573 12 C 3.591293 2.427730 3.601601 10.460311 1.547726 13 C 4.647679 3.294081 4.151065 11.797858 1.531821 14 C 2.992472 5.403116 6.896005 10.062963 2.546798 15 C 1.296329 4.946010 6.476561 8.869401 2.534452 16 C 5.514752 4.082666 4.243380 12.911653 2.561610 17 C 5.450048 3.619082 4.525495 12.160045 2.551310 18 C 1.380651 6.098828 7.853434 6.862628 4.405061 19 C 6.840146 4.972804 4.702721 14.201479 3.854650 20 C 6.787308 4.587941 4.959954 13.510327 3.842446 21 C 6.101778 2.198885 1.322839 12.518627 3.526180 22 C 2.315790 6.493416 7.948677 7.761830 4.760172 23 C 7.360924 5.157997 5.022157 14.445913 4.320777 24 C 2.460619 6.875459 8.792193 5.387743 5.526982 25 C 6.532699 1.321998 1.355525 12.113099 4.072703 26 C 3.739839 8.073429 9.902991 4.831535 6.815482 27 C 2.842032 6.699581 8.797255 4.832310 5.589211 28 C 4.878040 8.965966 10.884187 3.509087 7.921401 29 C 4.226327 7.747023 9.885277 3.508827 6.890264 30 C 5.071022 8.819055 10.875185 2.595990 7.952584 31 C 6.474973 9.978655 12.060543 1.158044 9.282766 32 H 3.328705 4.933726 5.913553 10.941296 2.140817 33 H 3.035345 2.721085 4.204861 9.489651 2.159667 34 H 3.997062 3.302526 3.914462 11.067829 2.200609 35 H 2.751847 5.337169 7.093659 9.272207 2.809909 36 H 4.032472 5.492056 6.787173 11.025317 2.769113 37 H 3.215200 6.409159 7.848756 10.085281 3.494348 38 H 3.798350 2.055041 4.152638 9.742010 1.936748 39 H 5.212525 3.576127 4.907180 11.446003 2.725016 40 H 7.583192 5.776629 5.184801 15.052140 4.715175 41 H 7.523307 5.202406 5.604461 13.909106 4.717944 42 H 6.401397 3.226317 2.155155 13.074444 3.916598 43 H 3.358685 7.324007 8.676296 7.724982 5.770634 44 H 7.265849 2.101910 2.150981 12.362254 4.910846 45 H 4.092479 8.464336 10.136006 5.635981 7.100367 46 H 2.469705 5.934372 8.093961 5.651556 4.806080 47 H 5.842805 9.922874 11.778954 3.488853 8.902489 48 H 4.861620 7.895525 10.096674 3.487798 7.224764 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.840993 4.494029 17 C 3.548538 3.660880 1.395490 3.583324 4.888724 18 C 3.670965 4.424875 5.880400 4.269855 2.216357 19 C 4.441315 4.372699 2.449605 4.854397 5.829366 20 C 4.723048 4.816336 2.436794 4.643033 6.144896 21 C 4.797909 2.527950 3.431160 6.002967 5.393877 22 C 3.914111 4.506007 6.162179 4.777049 2.434731 23 C 5.056834 5.074226 2.788956 5.162058 6.512681 24 C 4.940031 5.572421 7.019639 5.312299 3.585314 25 C 5.598239 3.473840 4.010423 6.515942 6.180153 26 C 6.159274 6.717870 8.317081 6.569260 4.720260 27 C 5.225175 5.824358 7.024710 5.364606 4.127700 28 C 7.354377 7.857394 9.422425 7.643483 5.971429 29 C 6.588552 7.106064 8.298938 6.631629 5.513346 30 C 7.537472 8.025554 9.413555 7.669340 6.301404 31 C 8.921390 9.363513 10.722135 8.981343 7.721544 32 H 1.095004 2.806622 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189653 2.642378 34 H 2.721651 1.089879 2.897609 4.203670 3.033279 35 H 2.160537 4.172175 3.510137 1.090486 2.737817 36 H 2.170087 4.239849 2.691134 1.092347 3.443567 37 H 2.162246 4.697345 4.010191 1.092017 2.722437 38 H 3.227511 2.449937 2.685975 3.766268 3.750234 39 H 3.735008 3.917205 2.133553 3.577356 4.908382 40 H 5.159448 5.044432 3.426071 5.646113 6.479832 41 H 5.604017 5.735708 3.423558 5.339406 6.999067 42 H 4.941996 2.860827 3.752110 6.229911 5.528641 43 H 4.948876 5.363720 7.158857 5.825772 3.494297 44 H 6.457714 4.456933 4.797650 7.243119 7.037773 45 H 6.334166 6.888041 8.583623 6.863342 4.839155 46 H 4.580788 5.215253 6.173507 4.622997 3.727909 47 H 8.291580 8.765458 10.410261 8.612264 6.866433 48 H 7.060292 7.543177 8.550202 6.972237 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767524 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402077 4.185358 6.869797 4.129196 4.805142 22 C 6.652094 7.247077 1.368373 8.007702 8.521405 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910836 7.745806 1.475049 9.258105 9.116973 25 C 4.534251 4.153594 7.384452 5.130808 4.785964 26 C 9.125752 9.106614 2.508055 10.487239 10.473688 27 C 8.099196 7.516200 2.484381 9.395352 8.888535 28 C 10.321730 10.101010 3.778912 11.674630 11.479450 29 C 9.422683 8.687730 3.763800 10.700485 10.047367 30 C 10.454058 9.913444 4.266664 11.770850 11.286152 31 C 11.808055 11.139149 5.704593 13.109397 12.500486 32 H 2.765944 3.846526 4.315013 3.985861 4.811417 33 H 4.123113 4.471006 3.659640 5.449164 5.722610 34 H 2.942029 4.210155 4.680623 4.229900 5.209969 35 H 4.551625 3.774523 4.071405 5.567812 4.933613 36 H 3.381426 2.958692 5.335340 4.156499 3.803203 37 H 4.574517 4.589590 4.290081 5.532195 5.540501 38 H 3.962721 2.851589 4.917865 5.012656 4.165623 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656404 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400547 1.083203 42 H 3.335474 4.693722 7.094886 3.997494 5.204963 43 H 7.567636 8.282153 2.213683 8.914733 9.544903 44 H 5.408503 4.672901 8.125099 5.877470 5.188537 45 H 9.249196 9.498277 2.735441 10.614037 10.840230 46 H 7.330495 6.551093 2.673395 8.581728 7.912433 47 H 11.257765 11.134423 4.655195 12.619604 12.511550 48 H 9.761866 8.771609 4.633866 10.983986 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837636 0.000000 23 C 4.756576 8.826065 0.000000 24 C 7.934309 2.536680 9.768362 0.000000 25 C 2.091511 7.702232 5.217839 8.162768 0.000000 26 C 9.018168 3.022595 11.072159 1.401365 9.328220 27 C 8.099954 3.766753 9.714103 1.400856 7.980311 28 C 10.094443 4.404392 12.174931 2.421961 10.202324 29 C 9.280726 4.948087 10.948936 2.422024 8.981699 30 C 10.212161 5.203034 12.118496 2.791753 10.044051 31 C 11.474484 6.616786 13.395522 4.229700 11.162976 32 H 4.769771 4.230505 4.838550 5.697218 5.924848 33 H 3.245751 3.817186 6.102057 4.692255 3.888668 34 H 2.642765 4.444629 5.188134 5.971780 4.134688 35 H 6.321312 4.869950 5.694313 4.863365 6.510836 36 H 5.984563 5.798471 4.302643 6.375298 6.461714 37 H 6.875157 4.677861 5.930702 5.330847 7.535785 38 H 3.770884 5.622243 5.057096 5.622961 3.251045 39 H 4.680591 7.217168 3.372270 7.354249 4.238195 40 H 4.581323 8.524375 2.163054 9.986762 5.829431 41 H 5.641948 9.388802 2.141532 9.781218 5.300237 42 H 1.081185 6.861768 4.882237 8.273490 3.152428 43 H 7.557385 1.079922 9.796670 2.941688 8.488261 44 H 3.135850 8.551609 5.751299 8.774856 1.080504 45 H 9.162810 2.726979 11.317246 2.161991 9.694776 46 H 7.454563 4.031062 8.803279 2.146684 7.218547 47 H 10.968920 5.068211 13.169583 3.406310 11.139114 48 H 9.609869 5.890333 11.100705 3.406705 9.085827 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152500 8.075692 7.531516 8.391745 33 H 5.792484 4.971256 6.891869 6.215554 7.072670 34 H 7.002671 6.439320 8.235022 7.760581 8.567877 35 H 6.183736 4.662328 7.124160 5.845673 6.978166 36 H 7.651038 6.349320 8.708667 7.584846 8.678721 37 H 6.461481 5.534645 7.555104 6.775381 7.690735 38 H 6.961888 5.267002 7.824634 6.356927 7.560494 39 H 8.745053 6.945526 9.631520 8.025127 9.310914 40 H 11.157683 10.230723 12.393441 11.562691 12.577937 41 H 11.162472 9.422378 12.094535 10.502172 11.793665 42 H 9.287588 8.600503 10.443487 9.835970 10.691521 43 H 2.916134 4.304236 4.246810 5.302416 5.276918 44 H 9.947019 8.448405 10.720306 9.340834 10.442098 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398285 3.329253 0.000000 34 H 9.946560 2.562212 1.782545 0.000000 35 H 8.226751 3.061651 4.269411 4.699612 0.000000 36 H 9.963285 2.502437 4.747914 4.521917 1.777485 37 H 9.003339 2.488116 4.909122 4.831508 1.774753 38 H 8.740953 4.038715 2.567893 3.507067 3.450581 39 H 10.467902 4.300908 4.513771 4.670742 3.444598 40 H 13.942977 4.520699 6.127513 4.696283 6.453968 41 H 12.943884 5.785605 6.577215 6.217405 5.484802 42 H 12.000544 4.678433 3.636501 2.534682 6.707154 43 H 6.618988 5.166602 4.632098 5.206470 5.932547 44 H 11.472907 6.864988 4.778285 5.186482 7.124797 45 H 4.587357 6.825839 5.997044 7.006734 6.639165 46 H 4.600729 5.592522 4.467633 5.939416 3.821933 47 H 2.674336 8.951079 7.786605 9.075118 8.138886 48 H 2.673181 8.067932 6.701185 8.300450 6.074061 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095292 4.632521 2.390032 0.000000 40 H 4.975801 6.201101 5.988405 4.955787 0.000000 41 H 4.460385 6.230064 4.724911 2.501819 4.297649 42 H 6.205293 6.991501 4.582170 5.346275 4.212393 43 H 6.842733 5.655005 6.600566 8.272127 9.365265 44 H 7.148477 8.296885 3.768103 4.599085 6.604743 45 H 7.950797 6.661199 7.482001 9.248875 11.196664 46 H 5.533201 4.945303 4.345677 5.923621 9.468726 47 H 9.688960 8.460632 8.858916 10.691131 13.301298 48 H 7.840314 7.199109 6.449398 8.003742 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.431176 7.512999 0.000000 44 H 5.503103 4.168857 9.340948 0.000000 45 H 11.600626 9.310473 2.267122 10.392881 0.000000 46 H 8.400490 8.022451 4.774028 7.655029 4.295394 47 H 13.147673 11.271177 4.702804 11.667592 2.461276 48 H 10.446556 10.255619 6.322287 9.330457 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6737451309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1465 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000764 -0.000003158 -0.000002072 2 9 0.000000472 -0.000002401 -0.000000159 3 9 -0.000000358 0.000001248 0.000000587 4 8 -0.000000329 0.000001455 0.000000661 5 7 0.000000036 -0.000000944 0.000002873 6 7 0.000000150 -0.000000223 -0.000001555 7 7 -0.000000476 0.000000122 0.000004227 8 7 -0.000000267 -0.000001049 0.000005401 9 7 -0.000000516 0.000002709 -0.000001077 10 6 -0.000000136 0.000000007 0.000000311 11 6 0.000000217 -0.000000387 -0.000001539 12 6 0.000000162 -0.000001334 0.000001502 13 6 -0.000000171 0.000000319 0.000000309 14 6 -0.000000035 0.000001021 -0.000002731 15 6 0.000000185 -0.000001108 -0.000001588 16 6 0.000000325 -0.000000844 0.000000059 17 6 -0.000000330 0.000001904 0.000000806 18 6 0.000000491 -0.000001097 -0.000001596 19 6 0.000000099 -0.000000631 0.000000267 20 6 -0.000000476 0.000002258 0.000000678 21 6 0.000000432 -0.000002281 0.000003951 22 6 0.000000668 -0.000002766 -0.000002001 23 6 -0.000000230 0.000001006 0.000000545 24 6 0.000000108 -0.000000320 -0.000001608 25 6 -0.000000067 -0.000000014 0.000005022 26 6 0.000000299 -0.000001131 -0.000002037 27 6 -0.000000159 0.000001329 -0.000000992 28 6 0.000000175 -0.000000433 -0.000001769 29 6 -0.000000517 0.000002135 -0.000000967 30 6 -0.000000322 0.000001241 -0.000001243 31 6 -0.000000101 0.000002184 -0.000001300 32 1 0.000000434 -0.000001433 -0.000001927 33 1 0.000000158 -0.000001452 0.000001607 34 1 0.000000479 -0.000002592 0.000001014 35 1 -0.000000256 0.000001998 -0.000002407 36 1 -0.000000119 0.000001476 -0.000002713 37 1 0.000000113 0.000000649 -0.000004040 38 1 -0.000000411 0.000001517 0.000001855 39 1 -0.000000659 0.000002912 0.000000820 40 1 0.000000300 -0.000001605 0.000000064 41 1 -0.000000766 0.000003482 0.000000979 42 1 0.000000380 -0.000003122 0.000003468 43 1 0.000000875 -0.000003726 -0.000002047 44 1 -0.000000649 0.000001085 0.000006209 45 1 0.000000650 -0.000002408 -0.000002411 46 1 -0.000000341 0.000002004 -0.000000742 47 1 0.000000357 -0.000001018 -0.000002183 48 1 -0.000000636 0.000003419 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001710 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 0.000000063 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= 3.46D-11 DEPred=-2.54D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.75659451D-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: 0.41619 0.58381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 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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=-2.269530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550712 2.613051 2 9 0 -3.555452 -0.924273 1.740461 3 9 0 -6.938807 -0.986706 -1.491111 4 8 0 -0.783505 0.306794 -1.221882 5 7 0 -2.203771 2.004651 0.784463 6 7 0 1.569202 -1.036964 0.238668 7 7 0 -1.994655 2.742595 -0.325337 8 7 0 -3.829707 3.466299 0.764779 9 7 0 8.696810 0.780441 -1.731129 10 6 0 -1.506662 -0.179506 -0.116721 11 6 0 -0.867569 -1.537877 0.290950 12 6 0 -1.387727 0.834061 1.046891 13 6 0 -2.976277 -0.397518 -0.489787 14 6 0 -0.783458 -2.491143 -0.903800 15 6 0 0.498718 -1.349551 0.899594 16 6 0 -3.934627 -0.764326 0.453207 17 6 0 -3.420334 -0.237602 -1.803039 18 6 0 2.669095 -0.932668 1.066652 19 6 0 -5.270064 -0.968417 0.153005 20 6 0 -4.752108 -0.433377 -2.158051 21 6 0 -3.306592 2.438593 1.412909 22 6 0 2.416189 -1.173747 2.389665 23 6 0 -5.651870 -0.795515 -1.168816 24 6 0 3.973879 -0.574164 0.479470 25 6 0 -2.993481 3.608017 -0.292619 26 6 0 5.158065 -0.666434 1.223118 27 6 0 4.034243 -0.131951 -0.848386 28 6 0 6.375318 -0.316891 0.660571 29 6 0 5.247052 0.218600 -1.422307 30 6 0 6.420951 0.127805 -0.666378 31 6 0 7.681609 0.489300 -1.256082 32 1 0 -1.519502 -1.969445 1.057609 33 1 0 -0.343394 1.144268 1.131714 34 1 0 -1.718774 0.407365 1.993556 35 1 0 -0.125093 -2.073260 -1.666093 36 1 0 -1.773503 -2.650983 -1.336797 37 1 0 -0.383543 -3.455397 -0.583203 38 1 0 -1.026487 1.241674 -1.341739 39 1 0 -2.695119 0.039239 -2.559144 40 1 0 -5.980298 -1.248875 0.920538 41 1 0 -5.093714 -0.310251 -3.178577 42 1 0 -3.674648 1.985541 2.322986 43 1 0 3.095480 -1.143398 3.228636 44 1 0 -3.115041 4.364792 -1.054199 45 1 0 5.135340 -1.025033 2.246369 46 1 0 3.117373 -0.064744 -1.421882 47 1 0 7.289534 -0.391491 1.238424 48 1 0 5.290712 0.562999 -2.449429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531301 4.239656 6.295503 0.000000 5 N 4.975470 3.364457 6.045413 2.987522 0.000000 6 N 2.561247 5.341363 8.682216 3.078006 4.876949 7 N 5.885803 4.488823 6.301694 2.864228 1.349055 8 N 7.044986 4.506028 5.880884 4.817534 2.186429 9 N 9.345260 12.848187 15.736992 9.505791 11.253868 10 C 3.802591 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569781 2.876075 6.369547 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416665 2.826817 14 C 3.953247 4.138979 6.363693 2.815959 5.007962 15 C 1.744572 4.162236 7.820735 2.981313 4.308986 16 C 5.225161 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260917 9.942678 4.323667 5.696691 19 C 6.536526 2.337062 2.342682 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144161 4.593081 21 C 5.820160 3.387932 5.775724 4.225240 1.341441 22 C 1.715290 6.012004 10.129726 5.047109 5.832916 23 C 7.480431 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642219 11.096851 5.128684 6.701243 25 C 7.009108 4.999087 6.173609 4.079901 2.086752 26 C 4.698521 8.732669 12.401772 6.498266 7.843707 27 C 4.972870 8.058125 11.025041 4.852082 6.792943 28 C 6.073786 10.007760 13.503492 7.428416 8.888513 29 C 6.290299 9.423021 12.245516 6.034531 7.973366 30 C 6.755977 10.316412 13.431509 7.228057 8.945016 31 C 8.189678 11.715332 14.696612 8.467151 10.206902 32 H 2.789425 2.388255 6.068824 3.304396 4.041815 33 H 3.266486 3.868689 7.410785 2.536626 2.078904 34 H 3.217345 2.282697 6.429237 3.350206 2.061176 35 H 4.400414 4.969119 6.902023 2.509081 5.191867 36 H 4.818656 3.953022 5.428996 3.121176 5.134179 37 H 3.891857 4.676218 7.063301 3.836921 5.915730 38 H 5.159603 4.537284 6.320089 0.973348 2.547326 39 H 6.418900 4.489447 4.494680 2.348217 3.909473 40 H 6.953978 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773605 5.423673 42 H 5.677668 2.969943 5.834066 4.872677 2.128590 43 H 2.451438 6.818914 11.089973 6.079202 6.630705 44 H 7.964979 5.998191 6.591707 4.683111 3.127517 45 H 4.424201 8.706088 12.639433 6.988223 8.073333 46 H 4.904724 7.434097 10.098592 3.923633 6.120860 47 H 6.774718 10.869666 14.500012 8.468452 9.801552 48 H 7.116436 9.900595 12.364509 6.202309 8.288769 6 7 8 9 10 6 N 0.000000 7 N 5.225347 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614845 10.960553 13.052089 0.000000 10 C 3.212861 2.969905 4.411969 10.374905 0.000000 11 C 2.488273 4.469068 5.834428 10.046927 1.555572 12 C 3.591293 2.427730 3.601601 10.460314 1.547726 13 C 4.647679 3.294076 4.151067 11.797859 1.531821 14 C 2.992471 5.403113 6.896006 10.062963 2.546798 15 C 1.296329 4.946011 6.476561 8.869401 2.534452 16 C 5.514752 4.082660 4.243380 12.911655 2.561610 17 C 5.450047 3.619080 4.525502 12.160047 2.551310 18 C 1.380651 6.098832 7.853436 6.862628 4.405062 19 C 6.840146 4.972799 4.702723 14.201480 3.854650 20 C 6.787307 4.587939 4.959963 13.510329 3.842446 21 C 6.101778 2.198885 1.322839 12.518630 3.526182 22 C 2.315790 6.493421 7.948679 7.761829 4.760173 23 C 7.360923 5.157994 5.022163 14.445915 4.320777 24 C 2.460619 6.875465 8.792196 5.387743 5.526983 25 C 6.532701 1.321998 1.355526 12.113109 4.072702 26 C 3.739836 8.073451 9.903010 4.831536 6.815487 27 C 2.842035 6.699568 8.797240 4.832310 5.589207 28 C 4.878038 8.965987 10.884205 3.509087 7.921406 29 C 4.226329 7.747013 9.885264 3.508827 6.890261 30 C 5.071022 8.819062 10.875189 2.595990 7.952585 31 C 6.474974 9.978663 12.060548 1.158044 9.282768 32 H 3.328705 4.933724 5.913553 10.941296 2.140817 33 H 3.035346 2.721086 4.204860 9.489653 2.159667 34 H 3.997062 3.302526 3.914461 11.067829 2.200609 35 H 2.751846 5.337167 7.093661 9.272206 2.809909 36 H 4.032471 5.492053 6.787174 11.025317 2.769113 37 H 3.215199 6.409157 7.848757 10.085280 3.494348 38 H 3.798352 2.055040 4.152641 9.742015 1.936748 39 H 5.212524 3.576126 4.907188 11.446005 2.725016 40 H 7.583192 5.776624 5.184801 15.052141 4.715175 41 H 7.523306 5.202405 5.604472 13.909108 4.717944 42 H 6.401396 3.226317 2.155155 13.074444 3.916601 43 H 3.358685 7.324012 8.676296 7.724980 5.770634 44 H 7.265852 2.101910 2.150981 12.362266 4.910845 45 H 4.092474 8.464369 10.136037 5.635982 7.100374 46 H 2.469711 5.934341 8.093928 5.651556 4.806071 47 H 5.842803 9.922904 11.778982 3.488853 8.902496 48 H 4.861623 7.895504 10.096650 3.487799 7.224759 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.840993 4.494029 17 C 3.548536 3.660881 1.395490 3.583321 4.888723 18 C 3.670965 4.424876 5.880401 4.269853 2.216357 19 C 4.441315 4.372699 2.449605 4.854396 5.829365 20 C 4.723046 4.816337 2.436794 4.643029 6.144895 21 C 4.797909 2.527950 3.431163 6.002969 5.393876 22 C 3.914110 4.506009 6.162180 4.777048 2.434731 23 C 5.056832 5.074228 2.788956 5.162056 6.512680 24 C 4.940031 5.572422 7.019640 5.312298 3.585314 25 C 5.598238 3.473840 4.010421 6.515941 6.180153 26 C 6.159271 6.717882 8.317084 6.569250 4.720258 27 C 5.225177 5.824347 7.024708 5.364616 4.127702 28 C 7.354375 7.857404 9.422428 7.643475 5.971428 29 C 6.588554 7.106055 8.298936 6.631637 5.513347 30 C 7.537472 8.025555 9.413556 7.669339 6.301404 31 C 8.921390 9.363515 10.722136 8.981342 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189652 2.642378 34 H 2.721651 1.089879 2.897610 4.203669 3.033278 35 H 2.160537 4.172175 3.510137 1.090486 2.737817 36 H 2.170087 4.239849 2.691133 1.092347 3.443567 37 H 2.162246 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766268 3.750235 39 H 3.735006 3.917206 2.133553 3.577352 4.908380 40 H 5.159448 5.044432 3.426071 5.646112 6.479832 41 H 5.604015 5.735710 3.423558 5.339401 6.999065 42 H 4.941997 2.860827 3.752117 6.229914 5.528640 43 H 4.948876 5.363722 7.158858 5.825771 3.494298 44 H 6.457713 4.456933 4.797647 7.243117 7.037774 45 H 6.334161 6.888062 8.583628 6.863324 4.839151 46 H 4.580794 5.215229 6.173501 4.623019 3.727912 47 H 8.291577 8.765474 10.410266 8.612251 6.866431 48 H 7.060296 7.543161 8.550199 6.972252 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767524 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402079 4.185365 6.869798 4.129201 4.805152 22 C 6.652094 7.247077 1.368373 8.007702 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910836 7.745806 1.475049 9.258105 9.116973 25 C 4.534246 4.153596 7.384457 5.130805 4.785966 26 C 9.125755 9.106616 2.508054 10.487241 10.473688 27 C 8.099193 7.516198 2.484380 9.395350 8.888534 28 C 10.321732 10.101012 3.778911 11.674632 11.479451 29 C 9.422681 8.687730 3.763800 10.700484 10.047367 30 C 10.454059 9.913445 4.266663 11.770850 11.286153 31 C 11.808056 11.139151 5.704593 13.109398 12.500488 32 H 2.765943 3.846524 4.315012 3.985860 4.811415 33 H 4.123113 4.471007 3.659643 5.449164 5.722611 34 H 2.942030 4.210157 4.680623 4.229902 5.209971 35 H 4.551625 3.774521 4.071403 5.567812 4.933610 36 H 3.381427 2.958688 5.335339 4.156498 3.803199 37 H 4.574517 4.589586 4.290080 5.532193 5.540497 38 H 3.962720 2.851589 4.917869 5.012656 4.165623 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656404 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335481 4.693733 7.094885 3.997504 5.204976 43 H 7.567636 8.282153 2.213682 8.914733 9.544903 44 H 5.408497 4.672901 8.125104 5.877465 5.188536 45 H 9.249200 9.498279 2.735440 10.614039 10.840230 46 H 7.330489 6.551089 2.673395 8.581725 7.912431 47 H 11.257769 11.134426 4.655195 12.619607 12.511552 48 H 9.761863 8.771607 4.633866 10.983984 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837636 0.000000 23 C 4.756584 8.826064 0.000000 24 C 7.934310 2.536680 9.768362 0.000000 25 C 2.091511 7.702236 5.217839 8.162773 0.000000 26 C 9.018183 3.022596 11.072159 1.401364 9.328242 27 C 8.099939 3.766751 9.714102 1.400856 7.980297 28 C 10.094458 4.404393 12.174933 2.421961 10.202346 29 C 9.280713 4.948085 10.948935 2.422024 8.981688 30 C 10.212162 5.203033 12.118497 2.791753 10.044058 31 C 11.474486 6.616785 13.395523 4.229699 11.162984 32 H 4.769772 4.230504 4.838548 5.697218 5.924847 33 H 3.245749 3.817189 6.102058 4.692257 3.888669 34 H 2.642764 4.444630 5.188137 5.971780 4.134688 35 H 6.321313 4.869949 5.694311 4.863364 6.510836 36 H 5.984565 5.798470 4.302640 6.375297 6.461712 37 H 6.875158 4.677859 5.930699 5.330845 7.535784 38 H 3.770886 5.622246 5.057095 5.622965 3.251046 39 H 4.680599 7.217168 3.372270 7.354249 4.238199 40 H 4.581326 8.524375 2.163054 9.986762 5.829427 41 H 5.641958 9.388801 2.141532 9.781218 5.300241 42 H 1.081185 6.861766 4.882249 8.273488 3.152428 43 H 7.557384 1.079922 9.796670 2.941687 8.488264 44 H 3.135850 8.551615 5.751296 8.774863 1.080504 45 H 9.162837 2.726983 11.317247 2.161991 9.694811 46 H 7.454533 4.031059 8.803277 2.146684 7.218514 47 H 10.968943 5.068213 13.169585 3.406310 11.139146 48 H 9.609846 5.890331 11.100704 3.406705 9.085803 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152502 8.075689 7.531519 8.391744 33 H 5.792500 4.971241 6.891883 6.215542 7.072672 34 H 7.002681 6.439309 8.235030 7.760572 8.567877 35 H 6.183726 4.662339 7.124151 5.845682 6.978166 36 H 7.651029 6.349329 8.708659 7.584854 8.678720 37 H 6.461466 5.534659 7.555091 6.775393 7.690734 38 H 6.961900 5.266994 7.824646 6.356922 7.560499 39 H 8.745055 6.945525 9.631522 8.025126 9.310915 40 H 11.157685 10.230721 12.393443 11.562689 12.577938 41 H 11.162472 9.422377 12.094536 10.502172 11.793665 42 H 9.287600 8.600487 10.443497 9.835956 10.691520 43 H 2.916137 4.304232 4.246811 5.302411 5.276916 44 H 9.947045 8.448392 10.720331 9.340825 10.442107 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398287 3.329254 0.000000 34 H 9.946560 2.562212 1.782545 0.000000 35 H 8.226750 3.061651 4.269410 4.699612 0.000000 36 H 9.963284 2.502437 4.747914 4.521917 1.777485 37 H 9.003337 2.488116 4.909122 4.831507 1.774753 38 H 8.740958 4.038715 2.567893 3.507068 3.450580 39 H 10.467904 4.300906 4.513772 4.670744 3.444595 40 H 13.942978 4.520698 6.127513 4.696284 6.453968 41 H 12.943885 5.785602 6.577216 6.217407 5.484798 42 H 12.000544 4.678434 3.636499 2.534681 6.707157 43 H 6.618986 5.166602 4.632101 5.206470 5.932546 44 H 11.472918 6.864986 4.778286 5.186482 7.124796 45 H 4.587358 6.825832 5.997070 7.006751 6.639148 46 H 4.600729 5.592528 4.467602 5.939395 3.821957 47 H 2.674336 8.951075 7.786626 9.075132 8.138873 48 H 2.673181 8.067937 6.701164 8.300435 6.074078 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095287 4.632517 2.390033 0.000000 40 H 4.975801 6.201100 5.988404 4.955787 0.000000 41 H 4.460379 6.230058 4.724911 2.501819 4.297649 42 H 6.205297 6.991503 4.582173 5.346285 4.212402 43 H 6.842732 5.655003 6.600569 8.272127 9.365265 44 H 7.148474 8.296884 3.768104 4.599087 6.604736 45 H 7.950780 6.661172 7.482018 9.248877 11.196667 46 H 5.533221 4.945333 4.345656 5.923617 9.468723 47 H 9.688947 8.460612 8.858932 10.691134 13.301301 48 H 7.840329 7.199130 6.449386 8.003740 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127936 0.000000 43 H 10.431176 7.512995 0.000000 44 H 5.503105 4.168857 9.340953 0.000000 45 H 11.600625 9.310495 2.267132 10.392919 0.000000 46 H 8.400488 8.022422 4.774022 7.654996 4.295394 47 H 13.147674 11.271196 4.702807 11.667628 2.461276 48 H 10.446556 10.255596 6.322282 9.330433 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6736910580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1344 232. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000003171 -0.000001986 2 9 0.000000485 -0.000002404 -0.000000105 3 9 -0.000000272 0.000001276 0.000000611 4 8 -0.000000333 0.000001345 0.000000645 5 7 0.000000061 -0.000001163 0.000003268 6 7 0.000000067 -0.000000175 -0.000001512 7 7 -0.000000234 0.000000267 0.000003888 8 7 0.000000024 -0.000001297 0.000005304 9 7 -0.000000537 0.000002722 -0.000001067 10 6 0.000000031 0.000000006 0.000000261 11 6 0.000000163 -0.000000432 -0.000001587 12 6 0.000000233 -0.000001423 0.000001448 13 6 -0.000000051 0.000000351 0.000000314 14 6 -0.000000028 0.000000976 -0.000002765 15 6 0.000000442 -0.000001068 -0.000001699 16 6 0.000000106 -0.000000933 0.000000145 17 6 -0.000000451 0.000001952 0.000000625 18 6 0.000000224 -0.000001141 -0.000001741 19 6 0.000000105 -0.000000599 0.000000199 20 6 -0.000000519 0.000002234 0.000000769 21 6 0.000000053 -0.000001885 0.000003789 22 6 0.000000694 -0.000002783 -0.000001840 23 6 -0.000000216 0.000000996 0.000000545 24 6 0.000000227 -0.000000316 -0.000001570 25 6 -0.000000511 0.000000150 0.000005343 26 6 0.000000383 -0.000001107 -0.000001969 27 6 -0.000000229 0.000001314 -0.000001102 28 6 0.000000148 -0.000000343 -0.000001830 29 6 -0.000000334 0.000002092 -0.000000912 30 6 -0.000000176 0.000001291 -0.000001348 31 6 -0.000000298 0.000002112 -0.000001211 32 1 0.000000411 -0.000001428 -0.000001925 33 1 0.000000205 -0.000001441 0.000001602 34 1 0.000000450 -0.000002584 0.000001029 35 1 -0.000000263 0.000002013 -0.000002376 36 1 -0.000000140 0.000001472 -0.000002710 37 1 0.000000110 0.000000658 -0.000004029 38 1 -0.000000464 0.000001553 0.000001892 39 1 -0.000000617 0.000002919 0.000000827 40 1 0.000000329 -0.000001599 0.000000048 41 1 -0.000000761 0.000003484 0.000000981 42 1 0.000000441 -0.000003134 0.000003415 43 1 0.000000884 -0.000003738 -0.000002052 44 1 -0.000000578 0.000001017 0.000006222 45 1 0.000000625 -0.000002359 -0.000002409 46 1 -0.000000346 0.000001939 -0.000000738 47 1 0.000000337 -0.000000977 -0.000002168 48 1 -0.000000649 0.000003362 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000038 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= -2.91D-11 DEPred=-2.27D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.19510636D-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: 0.67905 0.32095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64723 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 0.00000 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1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 -0.00000 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3.13230 -0.00000 -0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 -0.00000 -0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92873 0.00000 -0.00000 -0.00000 -0.00000 -0.92873 D31 1.22458 0.00000 0.00000 -0.00000 -0.00000 1.22458 D32 -3.00909 0.00000 -0.00000 -0.00000 -0.00000 -3.00909 D33 -2.99481 -0.00000 -0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84150 -0.00000 -0.00000 -0.00000 -0.00000 -0.84150 D35 1.20801 -0.00000 -0.00000 -0.00000 -0.00000 1.20801 D36 1.16521 -0.00000 -0.00000 -0.00000 -0.00000 1.16521 D37 -2.96466 -0.00000 0.00000 -0.00000 -0.00000 -2.96466 D38 -0.91515 -0.00000 -0.00000 -0.00000 -0.00000 -0.91515 D39 1.29056 0.00000 -0.00000 0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 -0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 0.00000 -0.00000 0.00000 -0.00000 -2.90113 D42 -2.94488 0.00000 -0.00000 0.00000 -0.00000 -2.94488 D43 1.25788 -0.00000 -0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 0.00000 -0.00000 0.00000 -0.00000 -0.85339 D45 -0.83209 0.00000 -0.00000 0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 -0.00000 -0.00000 -0.00000 -2.91252 D47 1.25940 0.00000 -0.00000 0.00000 -0.00000 1.25940 D48 -3.04263 -0.00000 -0.00000 0.00000 -0.00000 -3.04263 D49 0.10022 -0.00000 -0.00000 0.00000 -0.00000 0.10022 D50 1.18224 -0.00000 -0.00000 0.00000 0.00000 1.18224 D51 -1.95810 -0.00000 -0.00000 0.00000 0.00000 -1.95810 D52 -0.93657 0.00000 -0.00000 0.00000 0.00000 -0.93657 D53 2.20628 0.00000 -0.00000 0.00000 -0.00000 2.20628 D54 1.10613 -0.00000 -0.00000 0.00000 0.00000 1.10613 D55 -0.99501 0.00000 -0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 -0.00000 -0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 0.00000 -0.00000 0.00000 -0.00000 -1.06298 D58 3.11906 0.00000 -0.00000 0.00000 -0.00000 3.11906 D59 1.02673 0.00000 -0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 -0.00000 -0.00000 -0.00000 -3.12663 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95706 -0.00000 -0.00001 0.00000 -0.00001 -2.95707 D90 0.18461 -0.00000 -0.00001 -0.00000 -0.00001 0.18460 D91 0.19270 -0.00000 -0.00001 -0.00000 -0.00001 0.19269 D92 -2.94882 -0.00000 -0.00001 -0.00000 -0.00001 -2.94883 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.269764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550711 2.613051 2 9 0 -3.555455 -0.924275 1.740459 3 9 0 -6.938805 -0.986708 -1.491118 4 8 0 -0.783506 0.306797 -1.221879 5 7 0 -2.203774 2.004651 0.784468 6 7 0 1.569202 -1.036962 0.238669 7 7 0 -1.994657 2.742599 -0.325331 8 7 0 -3.829711 3.466299 0.764786 9 7 0 8.696811 0.780433 -1.731134 10 6 0 -1.506663 -0.179505 -0.116720 11 6 0 -0.867569 -1.537875 0.290950 12 6 0 -1.387730 0.834061 1.046894 13 6 0 -2.976277 -0.397518 -0.489787 14 6 0 -0.783457 -2.491141 -0.903800 15 6 0 0.498718 -1.349549 0.899594 16 6 0 -3.934628 -0.764327 0.453204 17 6 0 -3.420332 -0.237601 -1.803040 18 6 0 2.669096 -0.932666 1.066652 19 6 0 -5.270064 -0.968420 0.153001 20 6 0 -4.752105 -0.433376 -2.158054 21 6 0 -3.306596 2.438591 1.412913 22 6 0 2.416190 -1.173746 2.389665 23 6 0 -5.651868 -0.795516 -1.168821 24 6 0 3.973880 -0.574163 0.479470 25 6 0 -2.993484 3.608020 -0.292612 26 6 0 5.158065 -0.666424 1.223120 27 6 0 4.034245 -0.131962 -0.848390 28 6 0 6.375318 -0.316883 0.660572 29 6 0 5.247054 0.218588 -1.422312 30 6 0 6.420952 0.127801 -0.666381 31 6 0 7.681611 0.489294 -1.256086 32 1 0 -1.519501 -1.969444 1.057609 33 1 0 -0.343397 1.144269 1.131719 34 1 0 -1.718777 0.407364 1.993558 35 1 0 -0.125092 -2.073257 -1.666092 36 1 0 -1.773502 -2.650981 -1.336797 37 1 0 -0.383541 -3.455395 -0.583204 38 1 0 -1.026488 1.241677 -1.341736 39 1 0 -2.695116 0.039243 -2.559144 40 1 0 -5.980299 -1.248879 0.920532 41 1 0 -5.093710 -0.310249 -3.178580 42 1 0 -3.674653 1.985537 2.322988 43 1 0 3.095482 -1.143398 3.228636 44 1 0 -3.115043 4.364797 -1.054189 45 1 0 5.135340 -1.025014 2.246374 46 1 0 3.117376 -0.064762 -1.421888 47 1 0 7.289534 -0.391476 1.238427 48 1 0 5.290715 0.562977 -2.449437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975470 3.364457 6.045415 2.987523 0.000000 6 N 2.561247 5.341366 8.682216 3.078006 4.876951 7 N 5.885803 4.488824 6.301697 2.864230 1.349055 8 N 7.044987 4.506029 5.880887 4.817536 2.186429 9 N 9.345260 12.848191 15.736991 9.505792 11.253876 10 C 3.802591 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569781 2.876076 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138979 6.363691 2.815960 5.007963 15 C 1.744572 4.162239 7.820736 2.981313 4.308987 16 C 5.225163 1.351436 3.585376 3.725961 3.282200 17 C 6.219566 3.611948 3.610832 2.754445 3.633580 18 C 2.535022 6.260920 9.942679 4.323667 5.696693 19 C 6.536528 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820161 3.387932 5.775726 4.225241 1.341441 22 C 1.715290 6.012008 10.129728 5.047109 5.832917 23 C 7.480433 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642222 11.096851 5.128684 6.701247 25 C 7.009108 4.999088 6.173613 4.079903 2.086752 26 C 4.698521 8.732672 12.401772 6.498265 7.843706 27 C 4.972871 8.058130 11.025040 4.852085 6.792954 28 C 6.073786 10.007764 13.503492 7.428415 8.888514 29 C 6.290299 9.423026 12.245514 6.034534 7.973376 30 C 6.755977 10.316416 13.431508 7.228058 8.945022 31 C 8.189678 11.715336 14.696611 8.467152 10.206909 32 H 2.789425 2.388257 6.068825 3.304396 4.041815 33 H 3.266484 3.868689 7.410786 2.536627 2.078904 34 H 3.217347 2.282697 6.429237 3.350206 2.061176 35 H 4.400414 4.969119 6.902021 2.509082 5.191868 36 H 4.818656 3.953021 5.428994 3.121178 5.134180 37 H 3.891858 4.676218 7.063300 3.836922 5.915731 38 H 5.159602 4.537284 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909474 40 H 6.953982 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423675 42 H 5.677670 2.969942 5.834067 4.872677 2.128590 43 H 2.451438 6.818918 11.089975 6.079202 6.630707 44 H 7.964979 5.998192 6.591712 4.683113 3.127517 45 H 4.424201 8.706090 12.639433 6.988221 8.073328 46 H 4.904724 7.434102 10.098591 3.923638 6.120875 47 H 6.774718 10.869668 14.500011 8.468450 9.801550 48 H 7.116437 9.900600 12.364508 6.202313 8.288783 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614844 10.960560 13.052098 0.000000 10 C 3.212862 2.969906 4.411971 10.374907 0.000000 11 C 2.488273 4.469070 5.834429 10.046927 1.555573 12 C 3.591296 2.427730 3.601601 10.460320 1.547726 13 C 4.647679 3.294078 4.151070 11.797860 1.531821 14 C 2.992470 5.403116 6.896008 10.062960 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082662 4.243382 12.911657 2.561610 17 C 5.450046 3.619083 4.525505 12.160046 2.551310 18 C 1.380651 6.098834 7.853439 6.862628 4.405063 19 C 6.840147 4.972801 4.702726 14.201481 3.854650 20 C 6.787306 4.587942 4.959967 13.510327 3.842446 21 C 6.101781 2.198885 1.322839 12.518638 3.526182 22 C 2.315790 6.493422 7.948680 7.761830 4.760173 23 C 7.360923 5.157996 5.022167 14.445914 4.320777 24 C 2.460619 6.875468 8.792200 5.387743 5.526984 25 C 6.532703 1.321998 1.355526 12.113116 4.072703 26 C 3.739837 8.073449 9.903009 4.831536 6.815487 27 C 2.842034 6.699579 8.797251 4.832310 5.589210 28 C 4.878039 8.965987 10.884206 3.509087 7.921406 29 C 4.226328 7.747024 9.885276 3.508827 6.890264 30 C 5.071021 8.819068 10.875196 2.595990 7.952587 31 C 6.474974 9.978670 12.060556 1.158044 9.282770 32 H 3.328705 4.933725 5.913554 10.941296 2.140817 33 H 3.035349 2.721087 4.204860 9.489661 2.159667 34 H 3.997064 3.302526 3.914461 11.067836 2.200609 35 H 2.751846 5.337170 7.093663 9.272203 2.809910 36 H 4.032471 5.492055 6.787176 11.025314 2.769113 37 H 3.215198 6.409159 7.848758 10.085276 3.494348 38 H 3.798353 2.055042 4.152642 9.742019 1.936747 39 H 5.212522 3.576129 4.907191 11.446003 2.725015 40 H 7.583193 5.776626 5.184804 15.052143 4.715175 41 H 7.523304 5.202407 5.604475 13.909104 4.717944 42 H 6.401399 3.226317 2.155155 13.074453 3.916601 43 H 3.358685 7.324013 8.676298 7.724981 5.770635 44 H 7.265854 2.101910 2.150981 12.362274 4.910846 45 H 4.092476 8.464362 10.136031 5.635982 7.100373 46 H 2.469709 5.934357 8.093945 5.651557 4.806076 47 H 5.842804 9.922901 11.778980 3.488853 8.902495 48 H 4.861622 7.895519 10.096666 3.487799 7.224763 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548536 3.660881 1.395490 3.583320 4.888723 18 C 3.670965 4.424879 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854395 5.829367 20 C 4.723046 4.816338 2.436794 4.643028 6.144894 21 C 4.797910 2.527950 3.431165 6.002970 5.393878 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056832 5.074228 2.788956 5.162054 6.512681 24 C 4.940031 5.572426 7.019641 5.312297 3.585314 25 C 5.598240 3.473840 4.010424 6.515944 6.180155 26 C 6.159272 6.717883 8.317084 6.569252 4.720259 27 C 5.225176 5.824356 7.024709 5.364611 4.127701 28 C 7.354376 7.857406 9.422429 7.643475 5.971428 29 C 6.588553 7.106064 8.298938 6.631632 5.513346 30 C 7.537472 8.025561 9.413557 7.669337 6.301404 31 C 8.921390 9.363521 10.722137 8.981340 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721651 1.089879 2.897610 4.203669 3.033280 35 H 2.160537 4.172176 3.510136 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766269 3.750235 39 H 3.735006 3.917206 2.133553 3.577351 4.908379 40 H 5.159448 5.044432 3.426071 5.646111 6.479833 41 H 5.604015 5.735710 3.423558 5.339400 6.999065 42 H 4.941997 2.860827 3.752117 6.229914 5.528642 43 H 4.948877 5.363724 7.158859 5.825771 3.494298 44 H 6.457714 4.456933 4.797650 7.243120 7.037775 45 H 6.334163 6.888059 8.583627 6.863329 4.839152 46 H 4.580792 5.215242 6.173504 4.623010 3.727911 47 H 8.291577 8.765474 10.410266 8.612253 6.866432 48 H 7.060295 7.543172 8.550201 6.972245 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402081 4.185367 6.869801 4.129202 4.805154 22 C 6.652096 7.247077 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745805 1.475049 9.258106 9.116972 25 C 4.534249 4.153599 7.384458 5.130808 4.785970 26 C 9.125756 9.106615 2.508055 10.487242 10.473687 27 C 8.099196 7.516198 2.484381 9.395351 8.888533 28 C 10.321734 10.101011 3.778912 11.674633 11.479449 29 C 9.422683 8.687729 3.763800 10.700485 10.047365 30 C 10.454061 9.913444 4.266663 11.770852 11.286151 31 C 11.808058 11.139150 5.704593 13.109399 12.500486 32 H 2.765945 3.846525 4.315012 3.985862 4.811416 33 H 4.123113 4.471007 3.659645 5.449165 5.722611 34 H 2.942030 4.210157 4.680627 4.229902 5.209971 35 H 4.551624 3.774519 4.071403 5.567810 4.933608 36 H 3.381425 2.958688 5.335339 4.156496 3.803197 37 H 4.574517 4.589586 4.290079 5.532192 5.540496 38 H 3.962719 2.851588 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335481 4.693733 7.094888 3.997505 5.204977 43 H 7.567639 8.282153 2.213682 8.914736 9.544903 44 H 5.408500 4.672905 8.125105 5.877468 5.188541 45 H 9.249201 9.498278 2.735440 10.614040 10.840230 46 H 7.330492 6.551089 2.673395 8.581726 7.912430 47 H 11.257770 11.134425 4.655195 12.619608 12.511550 48 H 9.761865 8.771607 4.633866 10.983985 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756585 8.826066 0.000000 24 C 7.934314 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217843 8.162777 0.000000 26 C 9.018183 3.022596 11.072160 1.401365 9.328240 27 C 8.099950 3.766752 9.714102 1.400856 7.980309 28 C 10.094459 4.404393 12.174932 2.421961 10.202346 29 C 9.280724 4.948086 10.948935 2.422024 8.981700 30 C 10.212169 5.203034 12.118496 2.791753 10.044064 31 C 11.474494 6.616786 13.395522 4.229700 11.162991 32 H 4.769772 4.230505 4.838549 5.697218 5.924848 33 H 3.245750 3.817190 6.102059 4.692262 3.888669 34 H 2.642764 4.444633 5.188137 5.971784 4.134688 35 H 6.321315 4.869949 5.694309 4.863362 6.510839 36 H 5.984566 5.798470 4.302638 6.375296 6.461715 37 H 6.875158 4.677859 5.930697 5.330844 7.535786 38 H 3.770887 5.622246 5.057094 5.622966 3.251048 39 H 4.680600 7.217167 3.372270 7.354247 4.238202 40 H 4.581328 8.524378 2.163054 9.986764 5.829430 41 H 5.641960 9.388801 2.141532 9.781216 5.300245 42 H 1.081185 6.861769 4.882251 8.273493 3.152428 43 H 7.557387 1.079922 9.796672 2.941688 8.488265 44 H 3.135850 8.551615 5.751301 8.774866 1.080504 45 H 9.162832 2.726982 11.317247 2.161991 9.694803 46 H 7.454548 4.031060 8.803277 2.146684 7.218531 47 H 10.968942 5.068212 13.169585 3.406310 11.139142 48 H 9.609861 5.890332 11.100703 3.406705 9.085820 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152501 8.075690 7.531518 8.391744 33 H 5.792499 4.971252 6.891884 6.215553 7.072678 34 H 7.002682 6.439318 8.235033 7.760580 8.567883 35 H 6.183727 4.662333 7.124152 5.845676 6.978164 36 H 7.651030 6.349324 8.708660 7.584849 8.678718 37 H 6.461468 5.534652 7.555092 6.775386 7.690731 38 H 6.961899 5.267001 7.824645 6.356928 7.560501 39 H 8.745053 6.945523 9.631520 8.025124 9.310913 40 H 11.157687 10.230723 12.393444 11.562691 12.577940 41 H 11.162470 9.422375 12.094533 10.502169 11.793663 42 H 9.287601 8.600498 10.443500 9.835967 10.691527 43 H 2.916136 4.304233 4.246811 5.302413 5.276917 44 H 9.947042 8.448403 10.720330 9.340836 10.442113 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398294 3.329252 0.000000 34 H 9.946567 2.562211 1.782545 0.000000 35 H 8.226748 3.061651 4.269412 4.699612 0.000000 36 H 9.963282 2.502437 4.747914 4.521917 1.777485 37 H 9.003334 2.488116 4.909122 4.831507 1.774753 38 H 8.740961 4.038715 2.567894 3.507068 3.450581 39 H 10.467902 4.300907 4.513771 4.670743 3.444593 40 H 13.942980 4.520699 6.127514 4.696285 6.453966 41 H 12.943882 5.785603 6.577217 6.217408 5.484796 42 H 12.000552 4.678434 3.636499 2.534681 6.707157 43 H 6.618987 5.166602 4.632102 5.206474 5.932546 44 H 11.472925 6.864988 4.778286 5.186482 7.124800 45 H 4.587358 6.825834 5.997066 7.006750 6.639153 46 H 4.600729 5.592526 4.467618 5.939407 3.821948 47 H 2.674336 8.951076 7.786625 9.075133 8.138875 48 H 2.673181 8.067935 6.701178 8.300446 6.074070 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095288 4.632517 2.390032 0.000000 40 H 4.975799 6.201099 5.988403 4.955787 0.000000 41 H 4.460378 6.230057 4.724910 2.501819 4.297649 42 H 6.205297 6.991503 4.582173 5.346285 4.212403 43 H 6.842732 5.655003 6.600569 8.272125 9.365269 44 H 7.148478 8.296887 3.768106 4.599091 6.604739 45 H 7.950784 6.661179 7.482014 9.248875 11.196669 46 H 5.533213 4.945321 4.345666 5.923616 9.468725 47 H 9.688950 8.460615 8.858930 10.691132 13.301303 48 H 7.840322 7.199120 6.449394 8.003739 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127938 0.000000 43 H 10.431176 7.512999 0.000000 44 H 5.503110 4.168857 9.340954 0.000000 45 H 11.600624 9.310492 2.267129 10.392911 0.000000 46 H 8.400486 8.022436 4.774024 7.655014 4.295394 47 H 13.147672 11.271196 4.702807 11.667623 2.461276 48 H 10.446553 10.255610 6.322284 9.330451 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733300379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000747 -0.000003158 -0.000001909 2 9 0.000000538 -0.000002438 -0.000000102 3 9 -0.000000276 0.000001283 0.000000620 4 8 -0.000000279 0.000001407 0.000000687 5 7 -0.000000008 -0.000001315 0.000003288 6 7 0.000000070 -0.000000202 -0.000001496 7 7 -0.000000140 0.000000264 0.000003713 8 7 0.000000129 -0.000001449 0.000005288 9 7 -0.000000584 0.000002739 -0.000001034 10 6 -0.000000011 0.000000011 0.000000233 11 6 0.000000147 -0.000000410 -0.000001566 12 6 0.000000248 -0.000001505 0.000001432 13 6 -0.000000047 0.000000384 0.000000406 14 6 -0.000000033 0.000001036 -0.000002752 15 6 0.000000531 -0.000001049 -0.000001766 16 6 0.000000066 -0.000000863 0.000000147 17 6 -0.000000471 0.000001912 0.000000568 18 6 0.000000169 -0.000001150 -0.000001793 19 6 0.000000078 -0.000000597 0.000000159 20 6 -0.000000524 0.000002251 0.000000769 21 6 0.000000008 -0.000001730 0.000003878 22 6 0.000000682 -0.000002786 -0.000001861 23 6 -0.000000203 0.000000982 0.000000576 24 6 0.000000256 -0.000000303 -0.000001557 25 6 -0.000000590 0.000000189 0.000005376 26 6 0.000000358 -0.000001169 -0.000001992 27 6 -0.000000240 0.000001357 -0.000001066 28 6 0.000000145 -0.000000426 -0.000001775 29 6 -0.000000447 0.000002156 -0.000000953 30 6 -0.000000257 0.000001264 -0.000001280 31 6 -0.000000097 0.000002153 -0.000001314 32 1 0.000000373 -0.000001436 -0.000001896 33 1 0.000000214 -0.000001406 0.000001583 34 1 0.000000447 -0.000002596 0.000001043 35 1 -0.000000258 0.000002007 -0.000002393 36 1 -0.000000139 0.000001478 -0.000002700 37 1 0.000000112 0.000000668 -0.000004021 38 1 -0.000000440 0.000001566 0.000001887 39 1 -0.000000635 0.000002898 0.000000819 40 1 0.000000334 -0.000001592 0.000000052 41 1 -0.000000757 0.000003483 0.000000981 42 1 0.000000459 -0.000003143 0.000003413 43 1 0.000000878 -0.000003734 -0.000002051 44 1 -0.000000566 0.000000993 0.000006213 45 1 0.000000635 -0.000002409 -0.000002432 46 1 -0.000000343 0.000001980 -0.000000727 47 1 0.000000361 -0.000001014 -0.000002178 48 1 -0.000000643 0.000003418 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001710 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 0.000000062 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= 1.41D-11 DEPred=-4.27D-12 R=-3.30D+00 Trust test=-3.30D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.78864046D-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: 0.32544 0.67456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64723 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71733 0.00000 -0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 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1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 0.00000 -0.00000 0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 -0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 -0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 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0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D119 3.13409 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.656362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550711 2.613051 2 9 0 -3.555454 -0.924272 1.740460 3 9 0 -6.938806 -0.986707 -1.491115 4 8 0 -0.783506 0.306796 -1.221881 5 7 0 -2.203773 2.004651 0.784465 6 7 0 1.569202 -1.036962 0.238668 7 7 0 -1.994659 2.742597 -0.325335 8 7 0 -3.829711 3.466297 0.764783 9 7 0 8.696812 0.780435 -1.731131 10 6 0 -1.506662 -0.179505 -0.116721 11 6 0 -0.867569 -1.537875 0.290950 12 6 0 -1.387728 0.834062 1.046892 13 6 0 -2.976277 -0.397518 -0.489787 14 6 0 -0.783457 -2.491141 -0.903800 15 6 0 0.498718 -1.349549 0.899594 16 6 0 -3.934627 -0.764326 0.453206 17 6 0 -3.420333 -0.237602 -1.803040 18 6 0 2.669095 -0.932667 1.066652 19 6 0 -5.270064 -0.968418 0.153003 20 6 0 -4.752106 -0.433378 -2.158053 21 6 0 -3.306594 2.438591 1.412912 22 6 0 2.416189 -1.173746 2.389665 23 6 0 -5.651869 -0.795516 -1.168818 24 6 0 3.973880 -0.574163 0.479470 25 6 0 -2.993486 3.608017 -0.292616 26 6 0 5.158066 -0.666431 1.223119 27 6 0 4.034245 -0.131954 -0.848388 28 6 0 6.375319 -0.316890 0.660571 29 6 0 5.247053 0.218596 -1.422308 30 6 0 6.420952 0.127803 -0.666379 31 6 0 7.681611 0.489296 -1.256084 32 1 0 -1.519501 -1.969444 1.057609 33 1 0 -0.343395 1.144270 1.131715 34 1 0 -1.718774 0.407365 1.993557 35 1 0 -0.125092 -2.073259 -1.666092 36 1 0 -1.773502 -2.650982 -1.336797 37 1 0 -0.383542 -3.455396 -0.583203 38 1 0 -1.026488 1.241676 -1.341739 39 1 0 -2.695118 0.039240 -2.559145 40 1 0 -5.980298 -1.248876 0.920536 41 1 0 -5.093712 -0.310252 -3.178579 42 1 0 -3.674650 1.985539 2.322988 43 1 0 3.095481 -1.143398 3.228636 44 1 0 -3.115047 4.364793 -1.054195 45 1 0 5.135341 -1.025027 2.246370 46 1 0 3.117375 -0.064750 -1.421884 47 1 0 7.289535 -0.391488 1.238424 48 1 0 5.290714 0.562992 -2.449431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531302 4.239657 6.295503 0.000000 5 N 4.975470 3.364455 6.045413 2.987523 0.000000 6 N 2.561247 5.341365 8.682216 3.078007 4.876950 7 N 5.885805 4.488821 6.301693 2.864230 1.349055 8 N 7.044986 4.506025 5.880884 4.817536 2.186429 9 N 9.345260 12.848190 15.736993 9.505793 11.253874 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569781 2.876075 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953247 4.138980 6.363692 2.815960 5.007962 15 C 1.744572 4.162238 7.820735 2.981314 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260918 9.942678 4.323668 5.696693 19 C 6.536527 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820160 3.387930 5.775725 4.225241 1.341441 22 C 1.715290 6.012007 10.129727 5.047110 5.832917 23 C 7.480432 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642221 11.096852 5.128685 6.701246 25 C 7.009109 4.999085 6.173608 4.079903 2.086752 26 C 4.698521 8.732671 12.401772 6.498267 7.843709 27 C 4.972870 8.058128 11.025041 4.852084 6.792949 28 C 6.073786 10.007763 13.503493 7.428417 8.888516 29 C 6.290299 9.423024 12.245516 6.034534 7.973372 30 C 6.755977 10.316414 13.431509 7.228059 8.945020 31 C 8.189678 11.715335 14.696612 8.467153 10.206907 32 H 2.789425 2.388257 6.068824 3.304396 4.041814 33 H 3.266487 3.868689 7.410785 2.536626 2.078904 34 H 3.217346 2.282697 6.429238 3.350206 2.061176 35 H 4.400414 4.969120 6.902022 2.509082 5.191868 36 H 4.818656 3.953023 5.428995 3.121177 5.134180 37 H 3.891857 4.676219 7.063300 3.836922 5.915731 38 H 5.159604 4.537284 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909474 40 H 6.953980 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423674 42 H 5.677668 2.969940 5.834067 4.872678 2.128590 43 H 2.451438 6.818916 11.089974 6.079203 6.630707 44 H 7.964980 5.998188 6.591705 4.683112 3.127517 45 H 4.424201 8.706090 12.639433 6.988223 8.073333 46 H 4.904724 7.434099 10.098592 3.923635 6.120866 47 H 6.774718 10.869668 14.500012 8.468453 9.801554 48 H 7.116437 9.900597 12.364509 6.202311 8.288776 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614845 10.960561 13.052097 0.000000 10 C 3.212861 2.969906 4.411970 10.374907 0.000000 11 C 2.488273 4.469069 5.834428 10.046927 1.555573 12 C 3.591294 2.427730 3.601601 10.460317 1.547726 13 C 4.647679 3.294076 4.151068 11.797861 1.531821 14 C 2.992471 5.403115 6.896007 10.062962 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082659 4.243378 12.911656 2.561610 17 C 5.450047 3.619080 4.525503 12.160048 2.551310 18 C 1.380651 6.098835 7.853439 6.862629 4.405063 19 C 6.840147 4.972798 4.702722 14.201482 3.854650 20 C 6.787306 4.587939 4.959964 13.510329 3.842446 21 C 6.101780 2.198885 1.322838 12.518636 3.526182 22 C 2.315790 6.493424 7.948681 7.761830 4.760174 23 C 7.360923 5.157993 5.022163 14.445915 4.320777 24 C 2.460619 6.875469 8.792199 5.387743 5.526984 25 C 6.532704 1.321998 1.355525 12.113117 4.072702 26 C 3.739837 8.073454 9.903013 4.831536 6.815488 27 C 2.842035 6.699575 8.797246 4.832310 5.589208 28 C 4.878038 8.965991 10.884209 3.509087 7.921407 29 C 4.226329 7.747021 9.885272 3.508827 6.890263 30 C 5.071022 8.819068 10.875195 2.595990 7.952587 31 C 6.474974 9.978670 12.060555 1.158044 9.282770 32 H 3.328705 4.933724 5.913552 10.941296 2.140817 33 H 3.035347 2.721087 4.204860 9.489658 2.159667 34 H 3.997062 3.302526 3.914461 11.067832 2.200609 35 H 2.751846 5.337169 7.093662 9.272205 2.809910 36 H 4.032471 5.492054 6.787175 11.025316 2.769113 37 H 3.215199 6.409158 7.848757 10.085278 3.494348 38 H 3.798353 2.055042 4.152642 9.742019 1.936747 39 H 5.212523 3.576127 4.907191 11.446005 2.725015 40 H 7.583193 5.776622 5.184799 15.052143 4.715175 41 H 7.523305 5.202405 5.604474 13.909107 4.717944 42 H 6.401397 3.226317 2.155155 13.074449 3.916601 43 H 3.358685 7.324015 8.676299 7.724981 5.770635 44 H 7.265855 2.101910 2.150981 12.362276 4.910845 45 H 4.092475 8.464370 10.136037 5.635982 7.100374 46 H 2.469710 5.934349 8.093936 5.651557 4.806073 47 H 5.842803 9.922907 11.778985 3.488853 8.902496 48 H 4.861623 7.895513 10.096659 3.487799 7.224761 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548536 3.660882 1.395490 3.583320 4.888723 18 C 3.670965 4.424877 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854396 5.829366 20 C 4.723046 4.816338 2.436794 4.643029 6.144894 21 C 4.797909 2.527950 3.431164 6.002969 5.393877 22 C 3.914111 4.506010 6.162181 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162055 6.512680 24 C 4.940031 5.572424 7.019641 5.312298 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159272 6.717883 8.317085 6.569251 4.720258 27 C 5.225177 5.824351 7.024709 5.364614 4.127702 28 C 7.354376 7.857406 9.422429 7.643475 5.971428 29 C 6.588554 7.106059 8.298937 6.631635 5.513347 30 C 7.537473 8.025558 9.413557 7.669338 6.301404 31 C 8.921390 9.363518 10.722137 8.981341 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721651 1.089879 2.897610 4.203669 3.033278 35 H 2.160537 4.172175 3.510137 1.090486 2.737816 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685973 3.766268 3.750236 39 H 3.735005 3.917206 2.133553 3.577351 4.908380 40 H 5.159448 5.044432 3.426071 5.646112 6.479833 41 H 5.604014 5.735710 3.423558 5.339400 6.999065 42 H 4.941997 2.860827 3.752118 6.229914 5.528640 43 H 4.948877 5.363723 7.158859 5.825771 3.494298 44 H 6.457713 4.456933 4.797647 7.243118 7.037776 45 H 6.334161 6.888061 8.583628 6.863325 4.839151 46 H 4.580794 5.215234 6.173502 4.623016 3.727912 47 H 8.291577 8.765475 10.410267 8.612251 6.866431 48 H 7.060296 7.543165 8.550201 6.972250 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402079 4.185367 6.869800 4.129200 4.805153 22 C 6.652095 7.247077 1.368373 8.007703 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910837 7.745806 1.475049 9.258106 9.116972 25 C 4.534245 4.153597 7.384460 5.130803 4.785966 26 C 9.125756 9.106616 2.508055 10.487242 10.473688 27 C 8.099195 7.516199 2.484381 9.395351 8.888534 28 C 10.321734 10.101012 3.778912 11.674633 11.479451 29 C 9.422683 8.687730 3.763800 10.700485 10.047367 30 C 10.454061 9.913445 4.266663 11.770852 11.286153 31 C 11.808058 11.139151 5.704594 13.109399 12.500488 32 H 2.765944 3.846524 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659645 5.449165 5.722611 34 H 2.942031 4.210158 4.680624 4.229903 5.209972 35 H 4.551625 3.774520 4.071403 5.567811 4.933609 36 H 3.381426 2.958688 5.335339 4.156498 3.803198 37 H 4.574517 4.589586 4.290079 5.532193 5.540496 38 H 3.962719 2.851587 4.917870 5.012654 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335481 4.693734 7.094886 3.997504 5.204978 43 H 7.567638 8.282153 2.213682 8.914734 9.544903 44 H 5.408495 4.672901 8.125107 5.877462 5.188536 45 H 9.249201 9.498279 2.735440 10.614040 10.840230 46 H 7.330491 6.551089 2.673395 8.581726 7.912431 47 H 11.257770 11.134426 4.655195 12.619608 12.511552 48 H 9.761864 8.771608 4.633866 10.983985 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756584 8.826065 0.000000 24 C 7.934313 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217838 8.162778 0.000000 26 C 9.018185 3.022596 11.072160 1.401365 9.328245 27 C 8.099944 3.766751 9.714103 1.400856 7.980305 28 C 10.094461 4.404393 12.174933 2.421961 10.202351 29 C 9.280719 4.948085 10.948936 2.422024 8.981697 30 C 10.212167 5.203033 12.118497 2.791753 10.044065 31 C 11.474491 6.616786 13.395523 4.229700 11.162992 32 H 4.769771 4.230504 4.838548 5.697218 5.924846 33 H 3.245750 3.817191 6.102058 4.692260 3.888669 34 H 2.642764 4.444630 5.188138 5.971781 4.134688 35 H 6.321314 4.869948 5.694311 4.863363 6.510838 36 H 5.984566 5.798470 4.302639 6.375296 6.461713 37 H 6.875158 4.677859 5.930698 5.330845 7.535785 38 H 3.770887 5.622247 5.057094 5.622967 3.251048 39 H 4.680601 7.217168 3.372270 7.354249 4.238201 40 H 4.581325 8.524376 2.163054 9.986764 5.829424 41 H 5.641960 9.388801 2.141532 9.781217 5.300242 42 H 1.081185 6.861767 4.882251 8.273491 3.152428 43 H 7.557386 1.079922 9.796671 2.941688 8.488267 44 H 3.135850 8.551617 5.751295 8.774868 1.080504 45 H 9.162837 2.726982 11.317247 2.161991 9.694812 46 H 7.454540 4.031059 8.803277 2.146684 7.218523 47 H 10.968945 5.068212 13.169586 3.406310 11.139149 48 H 9.609854 5.890331 11.100704 3.406705 9.085814 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805523 6.152502 8.075689 7.531518 8.391744 33 H 5.792501 4.971246 6.891885 6.215547 7.072675 34 H 7.002681 6.439312 8.235031 7.760575 8.567879 35 H 6.183726 4.662337 7.124151 5.845680 6.978165 36 H 7.651029 6.349327 8.708659 7.584852 8.678720 37 H 6.461466 5.534657 7.555090 6.775391 7.690733 38 H 6.961902 5.266999 7.824648 6.356926 7.560502 39 H 8.745055 6.945525 9.631522 8.025126 9.310915 40 H 11.157686 10.230722 12.393444 11.562691 12.577939 41 H 11.162471 9.422376 12.094535 10.502171 11.793665 42 H 9.287601 8.600492 10.443499 9.835961 10.691523 43 H 2.916136 4.304232 4.246811 5.302412 5.276916 44 H 9.947048 8.448400 10.720336 9.340834 10.442115 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398291 3.329254 0.000000 34 H 9.946563 2.562211 1.782545 0.000000 35 H 8.226749 3.061651 4.269411 4.699611 0.000000 36 H 9.963283 2.502437 4.747914 4.521917 1.777485 37 H 9.003336 2.488116 4.909122 4.831507 1.774753 38 H 8.740961 4.038715 2.567893 3.507068 3.450581 39 H 10.467904 4.300906 4.513771 4.670744 3.444594 40 H 13.942980 4.520699 6.127514 4.696285 6.453967 41 H 12.943885 5.785602 6.577217 6.217408 5.484797 42 H 12.000548 4.678433 3.636499 2.534681 6.707157 43 H 6.618987 5.166602 4.632103 5.206471 5.932546 44 H 11.472927 6.864986 4.778286 5.186482 7.124799 45 H 4.587358 6.825833 5.997070 7.006750 6.639149 46 H 4.600729 5.592527 4.467608 5.939399 3.821954 47 H 2.674336 8.951076 7.786627 9.075132 8.138873 48 H 2.673181 8.067936 6.701170 8.300439 6.074075 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095287 4.632516 2.390032 0.000000 40 H 4.975801 6.201100 5.988403 4.955787 0.000000 41 H 4.460378 6.230057 4.724909 2.501819 4.297649 42 H 6.205297 6.991503 4.582174 5.346287 4.212401 43 H 6.842732 5.655003 6.600571 8.272126 9.365267 44 H 7.148475 8.296885 3.768106 4.599089 6.604733 45 H 7.950781 6.661174 7.482019 9.248876 11.196668 46 H 5.533218 4.945330 4.345661 5.923617 9.468724 47 H 9.688948 8.460612 8.858934 10.691134 13.301302 48 H 7.840327 7.199127 6.449391 8.003740 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431176 7.512997 0.000000 44 H 5.503105 4.168857 9.340956 0.000000 45 H 11.600625 9.310494 2.267131 10.392920 0.000000 46 H 8.400488 8.022427 4.774023 7.655006 4.295394 47 H 13.147674 11.271197 4.702807 11.667632 2.461276 48 H 10.446555 10.255602 6.322283 9.330445 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734780166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3537. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3389 446. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3537. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3374 2499. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000757 -0.000003164 -0.000002011 2 9 0.000000499 -0.000002432 -0.000000149 3 9 -0.000000309 0.000001269 0.000000599 4 8 -0.000000308 0.000001437 0.000000678 5 7 0.000000031 -0.000001142 0.000003085 6 7 0.000000122 -0.000000203 -0.000001527 7 7 -0.000000291 0.000000240 0.000003977 8 7 -0.000000099 -0.000001246 0.000005309 9 7 -0.000000464 0.000002743 -0.000001108 10 6 -0.000000041 0.000000005 0.000000256 11 6 0.000000181 -0.000000412 -0.000001547 12 6 0.000000199 -0.000001410 0.000001463 13 6 -0.000000109 0.000000342 0.000000372 14 6 -0.000000036 0.000001025 -0.000002740 15 6 0.000000288 -0.000001097 -0.000001662 16 6 0.000000197 -0.000000850 0.000000118 17 6 -0.000000423 0.000001923 0.000000671 18 6 0.000000377 -0.000001108 -0.000001662 19 6 0.000000108 -0.000000619 0.000000230 20 6 -0.000000499 0.000002263 0.000000735 21 6 0.000000173 -0.000002031 0.000003903 22 6 0.000000665 -0.000002771 -0.000001951 23 6 -0.000000230 0.000000983 0.000000534 24 6 0.000000147 -0.000000310 -0.000001573 25 6 -0.000000291 0.000000090 0.000005235 26 6 0.000000389 -0.000001090 -0.000001982 27 6 -0.000000161 0.000001315 -0.000001096 28 6 0.000000181 -0.000000301 -0.000001948 29 6 -0.000000275 0.000002076 -0.000000877 30 6 -0.000000139 0.000001290 -0.000001357 31 6 -0.000000519 0.000002056 -0.000001098 32 1 0.000000408 -0.000001428 -0.000001919 33 1 0.000000178 -0.000001432 0.000001593 34 1 0.000000459 -0.000002594 0.000001032 35 1 -0.000000255 0.000002006 -0.000002406 36 1 -0.000000131 0.000001479 -0.000002701 37 1 0.000000114 0.000000661 -0.000004028 38 1 -0.000000425 0.000001538 0.000001873 39 1 -0.000000645 0.000002910 0.000000822 40 1 0.000000317 -0.000001605 0.000000058 41 1 -0.000000763 0.000003484 0.000000984 42 1 0.000000414 -0.000003148 0.000003452 43 1 0.000000887 -0.000003738 -0.000002052 44 1 -0.000000592 0.000001049 0.000006213 45 1 0.000000624 -0.000002368 -0.000002384 46 1 -0.000000354 0.000001938 -0.000000752 47 1 0.000000309 -0.000000975 -0.000002161 48 1 -0.000000661 0.000003349 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001706 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 0.000000035 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= 2.00D-11 DEPred=-6.66D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.08718126D-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: 0.60974 0.39026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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-3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.812587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550710 2.613051 2 9 0 -3.555454 -0.924274 1.740459 3 9 0 -6.938805 -0.986708 -1.491117 4 8 0 -0.783505 0.306797 -1.221879 5 7 0 -2.203774 2.004651 0.784467 6 7 0 1.569202 -1.036961 0.238669 7 7 0 -1.994659 2.742597 -0.325333 8 7 0 -3.829712 3.466297 0.764784 9 7 0 8.696812 0.780432 -1.731133 10 6 0 -1.506663 -0.179504 -0.116720 11 6 0 -0.867569 -1.537874 0.290950 12 6 0 -1.387729 0.834062 1.046893 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783458 -2.491141 -0.903800 15 6 0 0.498718 -1.349548 0.899594 16 6 0 -3.934627 -0.764326 0.453205 17 6 0 -3.420332 -0.237601 -1.803040 18 6 0 2.669096 -0.932666 1.066652 19 6 0 -5.270064 -0.968419 0.153002 20 6 0 -4.752105 -0.433377 -2.158054 21 6 0 -3.306596 2.438591 1.412913 22 6 0 2.416190 -1.173745 2.389665 23 6 0 -5.651868 -0.795516 -1.168820 24 6 0 3.973880 -0.574163 0.479470 25 6 0 -2.993486 3.608017 -0.292614 26 6 0 5.158066 -0.666428 1.223119 27 6 0 4.034245 -0.131957 -0.848389 28 6 0 6.375318 -0.316887 0.660571 29 6 0 5.247054 0.218592 -1.422310 30 6 0 6.420952 0.127801 -0.666380 31 6 0 7.681611 0.489293 -1.256085 32 1 0 -1.519501 -1.969443 1.057610 33 1 0 -0.343396 1.144270 1.131717 34 1 0 -1.718776 0.407365 1.993558 35 1 0 -0.125092 -2.073257 -1.666092 36 1 0 -1.773502 -2.650981 -1.336797 37 1 0 -0.383542 -3.455395 -0.583203 38 1 0 -1.026488 1.241677 -1.341737 39 1 0 -2.695117 0.039242 -2.559144 40 1 0 -5.980298 -1.248878 0.920534 41 1 0 -5.093711 -0.310250 -3.178580 42 1 0 -3.674652 1.985538 2.322989 43 1 0 3.095482 -1.143397 3.228636 44 1 0 -3.115047 4.364793 -1.054193 45 1 0 5.135340 -1.025022 2.246372 46 1 0 3.117375 -0.064754 -1.421886 47 1 0 7.289534 -0.391484 1.238425 48 1 0 5.290715 0.562985 -2.449434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531301 4.239657 6.295503 0.000000 5 N 4.975470 3.364456 6.045414 2.987523 0.000000 6 N 2.561247 5.341365 8.682216 3.078006 4.876951 7 N 5.885804 4.488822 6.301694 2.864230 1.349055 8 N 7.044986 4.506026 5.880884 4.817536 2.186429 9 N 9.345260 12.848191 15.736992 9.505792 11.253876 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569781 2.876076 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953247 4.138978 6.363691 2.815960 5.007962 15 C 1.744572 4.162238 7.820735 2.981313 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260919 9.942678 4.323667 5.696693 19 C 6.536528 2.337062 2.342681 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820160 3.387931 5.775726 4.225241 1.341441 22 C 1.715290 6.012007 10.129727 5.047109 5.832917 23 C 7.480432 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642222 11.096851 5.128684 6.701247 25 C 7.009108 4.999086 6.173609 4.079902 2.086752 26 C 4.698521 8.732672 12.401772 6.498265 7.843708 27 C 4.972871 8.058128 11.025041 4.852084 6.792952 28 C 6.073786 10.007763 13.503492 7.428416 8.888516 29 C 6.290299 9.423025 12.245515 6.034534 7.973375 30 C 6.755977 10.316415 13.431509 7.228058 8.945022 31 C 8.189678 11.715335 14.696611 8.467152 10.206909 32 H 2.789425 2.388256 6.068824 3.304396 4.041814 33 H 3.266486 3.868689 7.410786 2.536626 2.078904 34 H 3.217346 2.282697 6.429238 3.350206 2.061176 35 H 4.400414 4.969118 6.902020 2.509082 5.191868 36 H 4.818656 3.953021 5.428994 3.121178 5.134180 37 H 3.891857 4.676217 7.063299 3.836922 5.915730 38 H 5.159603 4.537284 6.320088 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348217 3.909474 40 H 6.953981 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423674 42 H 5.677668 2.969942 5.834068 4.872678 2.128590 43 H 2.451438 6.818917 11.089974 6.079202 6.630707 44 H 7.964979 5.998189 6.591707 4.683112 3.127517 45 H 4.424201 8.706090 12.639433 6.988222 8.073331 46 H 4.904724 7.434100 10.098591 3.923636 6.120870 47 H 6.774718 10.869668 14.500011 8.468451 9.801553 48 H 7.116437 9.900598 12.364508 6.202312 8.288780 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614844 10.960562 13.052099 0.000000 10 C 3.212862 2.969905 4.411970 10.374907 0.000000 11 C 2.488273 4.469069 5.834428 10.046927 1.555572 12 C 3.591295 2.427730 3.601601 10.460319 1.547726 13 C 4.647679 3.294076 4.151067 11.797861 1.531821 14 C 2.992471 5.403114 6.896006 10.062961 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082660 4.243379 12.911657 2.561610 17 C 5.450046 3.619080 4.525503 12.160047 2.551310 18 C 1.380651 6.098835 7.853439 6.862628 4.405063 19 C 6.840146 4.972798 4.702723 14.201481 3.854650 20 C 6.787306 4.587939 4.959964 13.510328 3.842446 21 C 6.101780 2.198885 1.322838 12.518639 3.526182 22 C 2.315790 6.493423 7.948681 7.761830 4.760173 23 C 7.360923 5.157994 5.022164 14.445914 4.320777 24 C 2.460619 6.875469 8.792200 5.387743 5.526984 25 C 6.532704 1.321998 1.355525 12.113119 4.072702 26 C 3.739837 8.073452 9.903012 4.831536 6.815488 27 C 2.842035 6.699578 8.797249 4.832310 5.589209 28 C 4.878039 8.965990 10.884209 3.509087 7.921406 29 C 4.226329 7.747023 9.885275 3.508827 6.890264 30 C 5.071022 8.819069 10.875197 2.595990 7.952587 31 C 6.474974 9.978672 12.060557 1.158044 9.282770 32 H 3.328705 4.933724 5.913552 10.941296 2.140817 33 H 3.035348 2.721087 4.204860 9.489660 2.159667 34 H 3.997063 3.302526 3.914461 11.067835 2.200609 35 H 2.751846 5.337169 7.093662 9.272204 2.809910 36 H 4.032471 5.492054 6.787174 11.025315 2.769113 37 H 3.215199 6.409158 7.848757 10.085276 3.494348 38 H 3.798353 2.055041 4.152642 9.742019 1.936747 39 H 5.212522 3.576127 4.907190 11.446004 2.725016 40 H 7.583193 5.776623 5.184800 15.052143 4.715175 41 H 7.523304 5.202405 5.604474 13.909105 4.717944 42 H 6.401398 3.226317 2.155155 13.074452 3.916601 43 H 3.358685 7.324014 8.676299 7.724981 5.770635 44 H 7.265854 2.101910 2.150981 12.362278 4.910845 45 H 4.092475 8.464367 10.136035 5.635982 7.100373 46 H 2.469710 5.934353 8.093941 5.651556 4.806074 47 H 5.842803 9.922906 11.778984 3.488853 8.902496 48 H 4.861623 7.895517 10.096663 3.487799 7.224762 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548536 3.660882 1.395490 3.583320 4.888723 18 C 3.670965 4.424878 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854395 5.829366 20 C 4.723046 4.816338 2.436794 4.643028 6.144894 21 C 4.797909 2.527950 3.431164 6.002969 5.393877 22 C 3.914111 4.506010 6.162181 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162054 6.512680 24 C 4.940031 5.572425 7.019641 5.312297 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180154 26 C 6.159272 6.717884 8.317085 6.569251 4.720259 27 C 5.225177 5.824353 7.024709 5.364613 4.127702 28 C 7.354376 7.857407 9.422429 7.643475 5.971428 29 C 6.588554 7.106062 8.298937 6.631634 5.513347 30 C 7.537472 8.025560 9.413557 7.669338 6.301404 31 C 8.921390 9.363520 10.722137 8.981341 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897610 4.203669 3.033279 35 H 2.160537 4.172175 3.510136 1.090486 2.737817 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766269 3.750235 39 H 3.735006 3.917206 2.133553 3.577352 4.908380 40 H 5.159448 5.044432 3.426071 5.646110 6.479833 41 H 5.604014 5.735710 3.423558 5.339400 6.999065 42 H 4.941997 2.860827 3.752118 6.229913 5.528641 43 H 4.948877 5.363723 7.158859 5.825771 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037775 45 H 6.334162 6.888060 8.583628 6.863327 4.839152 46 H 4.580793 5.215238 6.173503 4.623014 3.727912 47 H 8.291577 8.765475 10.410266 8.612252 6.866431 48 H 7.060295 7.543169 8.550201 6.972248 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402079 4.185366 6.869800 4.129201 4.805153 22 C 6.652096 7.247077 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910837 7.745805 1.475049 9.258106 9.116972 25 C 4.534245 4.153596 7.384459 5.130804 4.785966 26 C 9.125756 9.106615 2.508055 10.487242 10.473688 27 C 8.099195 7.516198 2.484381 9.395351 8.888533 28 C 10.321734 10.101011 3.778912 11.674633 11.479450 29 C 9.422683 8.687729 3.763800 10.700485 10.047366 30 C 10.454061 9.913445 4.266663 11.770851 11.286152 31 C 11.808058 11.139151 5.704593 13.109399 12.500487 32 H 2.765944 3.846525 4.315012 3.985861 4.811416 33 H 4.123113 4.471007 3.659645 5.449165 5.722611 34 H 2.942031 4.210158 4.680625 4.229903 5.209972 35 H 4.551624 3.774519 4.071403 5.567810 4.933608 36 H 3.381425 2.958688 5.335339 4.156496 3.803197 37 H 4.574516 4.589586 4.290079 5.532192 5.540496 38 H 3.962719 2.851588 4.917869 5.012655 4.165622 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335481 4.693734 7.094887 3.997505 5.204978 43 H 7.567638 8.282153 2.213682 8.914735 9.544903 44 H 5.408496 4.672901 8.125107 5.877463 5.188536 45 H 9.249201 9.498278 2.735440 10.614040 10.840230 46 H 7.330492 6.551089 2.673395 8.581726 7.912430 47 H 11.257770 11.134425 4.655195 12.619608 12.511551 48 H 9.761865 8.771607 4.633866 10.983985 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756585 8.826065 0.000000 24 C 7.934314 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217839 8.162778 0.000000 26 C 9.018185 3.022596 11.072160 1.401365 9.328244 27 C 8.099947 3.766752 9.714102 1.400856 7.980307 28 C 10.094461 4.404392 12.174932 2.421961 10.202350 29 C 9.280722 4.948085 10.948935 2.422024 8.981699 30 C 10.212169 5.203033 12.118496 2.791753 10.044066 31 C 11.474494 6.616786 13.395523 4.229700 11.162993 32 H 4.769771 4.230504 4.838549 5.697218 5.924846 33 H 3.245750 3.817190 6.102059 4.692261 3.888669 34 H 2.642764 4.444631 5.188138 5.971783 4.134688 35 H 6.321314 4.869949 5.694309 4.863363 6.510838 36 H 5.984565 5.798470 4.302638 6.375296 6.461713 37 H 6.875158 4.677859 5.930697 5.330844 7.535784 38 H 3.770887 5.622246 5.057094 5.622967 3.251047 39 H 4.680600 7.217167 3.372270 7.354248 4.238200 40 H 4.581326 8.524377 2.163054 9.986764 5.829426 41 H 5.641960 9.388801 2.141532 9.781216 5.300242 42 H 1.081185 6.861768 4.882251 8.273492 3.152428 43 H 7.557386 1.079922 9.796672 2.941688 8.488267 44 H 3.135850 8.551617 5.751296 8.774868 1.080504 45 H 9.162835 2.726982 11.317247 2.161991 9.694809 46 H 7.454544 4.031059 8.803277 2.146684 7.218527 47 H 10.968945 5.068212 13.169585 3.406310 11.139148 48 H 9.609858 5.890332 11.100704 3.406705 9.085818 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152502 8.075689 7.531518 8.391744 33 H 5.792501 4.971249 6.891885 6.215550 7.072677 34 H 7.002682 6.439315 8.235032 7.760578 8.567881 35 H 6.183726 4.662335 7.124152 5.845678 6.978165 36 H 7.651029 6.349326 8.708659 7.584851 8.678719 37 H 6.461467 5.534654 7.555091 6.775388 7.690731 38 H 6.961900 5.266999 7.824647 6.356927 7.560502 39 H 8.745054 6.945524 9.631521 8.025125 9.310914 40 H 11.157686 10.230722 12.393444 11.562691 12.577939 41 H 11.162470 9.422375 12.094534 10.502170 11.793664 42 H 9.287601 8.600495 10.443500 9.835964 10.691526 43 H 2.916136 4.304233 4.246811 5.302412 5.276917 44 H 9.947047 8.448402 10.720335 9.340837 10.442116 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398293 3.329253 0.000000 34 H 9.946565 2.562211 1.782545 0.000000 35 H 8.226749 3.061651 4.269412 4.699612 0.000000 36 H 9.963283 2.502437 4.747914 4.521917 1.777485 37 H 9.003334 2.488116 4.909122 4.831506 1.774753 38 H 8.740961 4.038715 2.567893 3.507068 3.450581 39 H 10.467903 4.300907 4.513771 4.670744 3.444593 40 H 13.942980 4.520699 6.127514 4.696285 6.453966 41 H 12.943883 5.785603 6.577217 6.217408 5.484796 42 H 12.000551 4.678433 3.636499 2.534681 6.707157 43 H 6.618987 5.166602 4.632102 5.206472 5.932546 44 H 11.472929 6.864986 4.778286 5.186482 7.124798 45 H 4.587358 6.825833 5.997069 7.006750 6.639151 46 H 4.600729 5.592527 4.467613 5.939403 3.821952 47 H 2.674336 8.951076 7.786627 9.075133 8.138874 48 H 2.673181 8.067936 6.701174 8.300443 6.074073 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095288 4.632517 2.390032 0.000000 40 H 4.975798 6.201099 5.988403 4.955787 0.000000 41 H 4.460378 6.230057 4.724910 2.501819 4.297649 42 H 6.205297 6.991502 4.582173 5.346286 4.212403 43 H 6.842732 5.655002 6.600570 8.272126 9.365268 44 H 7.148475 8.296885 3.768105 4.599088 6.604735 45 H 7.950782 6.661176 7.482017 9.248876 11.196668 46 H 5.533217 4.945326 4.345663 5.923617 9.468724 47 H 9.688948 8.460613 8.858932 10.691133 13.301302 48 H 7.840325 7.199124 6.449393 8.003740 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431176 7.512998 0.000000 44 H 5.503105 4.168857 9.340956 0.000000 45 H 11.600624 9.310494 2.267130 10.392917 0.000000 46 H 8.400487 8.022432 4.774024 7.655010 4.295394 47 H 13.147673 11.271197 4.702807 11.667630 2.461276 48 H 10.446554 10.255607 6.322283 9.330449 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734752175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003177 -0.000002032 2 9 0.000000489 -0.000002350 -0.000000165 3 9 -0.000000319 0.000001314 0.000000643 4 8 -0.000000371 0.000001384 0.000000637 5 7 0.000000110 -0.000001042 0.000002990 6 7 0.000000253 -0.000000149 -0.000001555 7 7 -0.000000447 0.000000182 0.000004005 8 7 -0.000000148 -0.000001097 0.000005315 9 7 -0.000000431 0.000002840 -0.000001066 10 6 0.000000004 0.000000010 0.000000291 11 6 0.000000197 -0.000000443 -0.000001563 12 6 0.000000193 -0.000001359 0.000001491 13 6 -0.000000103 0.000000316 0.000000327 14 6 -0.000000039 0.000001009 -0.000002740 15 6 0.000000143 -0.000001129 -0.000001581 16 6 0.000000215 -0.000000916 0.000000155 17 6 -0.000000416 0.000001886 0.000000677 18 6 0.000000481 -0.000001121 -0.000001629 19 6 0.000000110 -0.000000555 0.000000269 20 6 -0.000000495 0.000002233 0.000000736 21 6 0.000000248 -0.000002091 0.000003973 22 6 0.000000689 -0.000002752 -0.000002031 23 6 -0.000000236 0.000000975 0.000000474 24 6 0.000000078 -0.000000340 -0.000001602 25 6 -0.000000223 -0.000000000 0.000005188 26 6 0.000000294 -0.000001237 -0.000002046 27 6 -0.000000190 0.000001374 -0.000000954 28 6 0.000000224 -0.000000419 -0.000001863 29 6 -0.000000410 0.000002211 -0.000000895 30 6 -0.000000167 0.000001292 -0.000001334 31 6 -0.000000412 0.000002029 -0.000001196 32 1 0.000000423 -0.000001423 -0.000001941 33 1 0.000000179 -0.000001447 0.000001587 34 1 0.000000468 -0.000002586 0.000001034 35 1 -0.000000249 0.000002007 -0.000002404 36 1 -0.000000130 0.000001483 -0.000002704 37 1 0.000000111 0.000000658 -0.000004025 38 1 -0.000000431 0.000001532 0.000001867 39 1 -0.000000632 0.000002887 0.000000813 40 1 0.000000310 -0.000001578 0.000000067 41 1 -0.000000765 0.000003470 0.000000991 42 1 0.000000408 -0.000003139 0.000003486 43 1 0.000000876 -0.000003739 -0.000002059 44 1 -0.000000616 0.000001040 0.000006211 45 1 0.000000643 -0.000002437 -0.000002428 46 1 -0.000000346 0.000001998 -0.000000737 47 1 0.000000338 -0.000001029 -0.000002187 48 1 -0.000000651 0.000003425 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000112 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= -2.59D-11 DEPred=-1.81D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 5.95D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.52459478D-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: 0.24637 0.75363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 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2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 -0.00000 -0.00000 -0.00000 1.30089 D8 3.02895 -0.00000 -0.00000 0.00000 0.00000 3.02895 D9 0.01403 -0.00000 0.00000 -0.00000 -0.00000 0.01403 D10 -1.01990 0.00000 -0.00000 0.00000 0.00000 -1.01990 D11 1.05744 0.00000 0.00000 0.00000 0.00000 1.05744 D12 3.12680 0.00000 -0.00000 0.00000 0.00000 3.12680 D13 1.96644 0.00000 -0.00000 0.00000 0.00000 1.96644 D14 -2.23941 0.00000 -0.00000 0.00000 0.00000 -2.23941 D15 -0.17005 0.00000 -0.00000 0.00000 0.00000 -0.17005 D16 -0.01984 -0.00000 -0.00000 0.00000 -0.00000 -0.01984 D17 3.12892 0.00000 -0.00000 0.00000 -0.00000 3.12892 D18 -3.01906 0.00000 -0.00000 -0.00000 -0.00000 -3.01906 D19 0.12971 0.00000 0.00000 -0.00000 -0.00000 0.12971 D20 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D22 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 0.00000 -0.00000 0.00000 0.00000 -0.00407 D25 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 -0.00000 -0.00000 0.00000 0.00000 3.13961 D30 -0.92873 0.00000 0.00000 0.00000 0.00000 -0.92873 D31 1.22458 0.00000 0.00000 0.00000 0.00000 1.22458 D32 -3.00909 0.00000 0.00000 0.00000 0.00000 -3.00909 D33 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99481 D34 -0.84150 0.00000 0.00000 0.00000 0.00000 -0.84150 D35 1.20801 0.00000 0.00000 0.00000 0.00000 1.20802 D36 1.16521 0.00000 0.00000 0.00000 0.00000 1.16521 D37 -2.96466 0.00000 0.00000 0.00000 0.00000 -2.96466 D38 -0.91515 0.00000 0.00000 0.00000 0.00000 -0.91515 D39 1.29056 0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 0.00000 -0.00000 0.00000 -0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 -0.00000 0.00000 0.00000 0.00000 -2.94488 D43 1.25788 0.00000 -0.00000 0.00000 0.00000 1.25788 D44 -0.85338 -0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 -0.00000 0.00000 -2.91251 D47 1.25940 0.00000 0.00000 0.00000 0.00000 1.25940 D48 -3.04263 0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00000 0.00000 0.10022 D50 1.18224 0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95810 0.00000 0.00000 0.00000 0.00000 -1.95809 D52 -0.93657 0.00000 0.00000 0.00000 0.00000 -0.93657 D53 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10613 0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 0.00000 0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 -0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 -0.00000 0.00000 0.00000 0.00000 3.11906 D59 1.02673 -0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D61 1.05321 0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03913 0.00000 0.00000 0.00000 0.00000 -1.03912 D63 1.86192 0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28297 0.00000 0.00000 0.00000 0.00000 -1.28297 D65 -2.25665 0.00000 0.00000 0.00000 0.00000 -2.25665 D66 0.88164 0.00000 0.00000 0.00000 0.00000 0.88164 D67 -0.17297 0.00000 0.00000 0.00000 0.00000 -0.17296 D68 2.96532 0.00000 0.00000 0.00000 0.00000 2.96532 D69 0.00761 0.00000 0.00000 -0.00000 0.00000 0.00761 D70 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 0.00000 0.00000 -0.00000 0.00000 -3.13518 D72 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D74 0.00765 0.00000 0.00000 -0.00000 0.00000 0.00765 D75 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 -0.00000 0.00000 0.00000 -3.13276 D77 3.13596 -0.00000 -0.00000 0.00000 -0.00000 3.13596 D78 -0.00400 -0.00000 -0.00000 0.00000 -0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 -0.00000 0.00000 -3.12663 D87 3.13889 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95706 0.00000 0.00000 -0.00000 0.00000 -2.95706 D90 0.18460 0.00000 0.00000 -0.00000 0.00000 0.18460 D91 0.19270 0.00000 0.00000 -0.00000 0.00000 0.19270 D92 -2.94883 0.00000 0.00000 -0.00000 0.00000 -2.94882 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 -0.00000 0.00000 0.02110 D103 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12056 0.00000 0.00000 -0.00000 0.00000 -3.12056 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12436 0.00000 -0.00000 0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 -0.00000 -0.00000 0.00000 0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.250617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550715 2.613049 2 9 0 -3.555453 -0.924268 1.740461 3 9 0 -6.938808 -0.986707 -1.491110 4 8 0 -0.783507 0.306794 -1.221884 5 7 0 -2.203771 2.004651 0.784464 6 7 0 1.569202 -1.036962 0.238667 7 7 0 -1.994658 2.742596 -0.325337 8 7 0 -3.829707 3.466300 0.764785 9 7 0 8.696812 0.780440 -1.731127 10 6 0 -1.506663 -0.179506 -0.116723 11 6 0 -0.867569 -1.537876 0.290947 12 6 0 -1.387726 0.834062 1.046889 13 6 0 -2.976278 -0.397518 -0.489787 14 6 0 -0.783458 -2.491142 -0.903803 15 6 0 0.498718 -1.349550 0.899592 16 6 0 -3.934627 -0.764324 0.453207 17 6 0 -3.420334 -0.237605 -1.803040 18 6 0 2.669095 -0.932668 1.066651 19 6 0 -5.270065 -0.968416 0.153006 20 6 0 -4.752108 -0.433380 -2.158051 21 6 0 -3.306590 2.438593 1.412913 22 6 0 2.416188 -1.173749 2.389664 23 6 0 -5.651871 -0.795516 -1.168815 24 6 0 3.973880 -0.574163 0.479471 25 6 0 -2.993484 3.608018 -0.292616 26 6 0 5.158065 -0.666430 1.223120 27 6 0 4.034245 -0.131954 -0.848387 28 6 0 6.375318 -0.316887 0.660573 29 6 0 5.247054 0.218597 -1.422307 30 6 0 6.420952 0.127805 -0.666377 31 6 0 7.681611 0.489299 -1.256080 32 1 0 -1.519502 -1.969444 1.057607 33 1 0 -0.343393 1.144269 1.131711 34 1 0 -1.718771 0.407365 1.993555 35 1 0 -0.125091 -2.073260 -1.666094 36 1 0 -1.773502 -2.650981 -1.336800 37 1 0 -0.383543 -3.455397 -0.583205 38 1 0 -1.026489 1.241674 -1.341742 39 1 0 -2.695120 0.039236 -2.559146 40 1 0 -5.980298 -1.248872 0.920540 41 1 0 -5.093715 -0.310256 -3.178577 42 1 0 -3.674644 1.985541 2.322990 43 1 0 3.095480 -1.143402 3.228635 44 1 0 -3.115045 4.364794 -1.054195 45 1 0 5.135339 -1.025026 2.246372 46 1 0 3.117375 -0.064750 -1.421884 47 1 0 7.289534 -0.391486 1.238427 48 1 0 5.290715 0.562993 -2.449430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531304 4.239657 6.295503 0.000000 5 N 4.975471 3.364453 6.045414 2.987524 0.000000 6 N 2.561247 5.341364 8.682217 3.078008 4.876948 7 N 5.885806 4.488819 6.301694 2.864230 1.349055 8 N 7.044986 4.506023 5.880887 4.817537 2.186429 9 N 9.345260 12.848188 15.736995 9.505793 11.253869 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569782 2.876074 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138983 6.363693 2.815959 5.007962 15 C 1.744572 4.162238 7.820735 2.981315 4.308986 16 C 5.225161 1.351436 3.585376 3.725961 3.282197 17 C 6.219565 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260917 9.942678 4.323670 5.696691 19 C 6.536525 2.337062 2.342682 4.862683 4.317409 20 C 7.373672 4.107476 2.352155 4.144160 4.593083 21 C 5.820159 3.387928 5.775728 4.225242 1.341441 22 C 1.715290 6.012005 10.129726 5.047112 5.832917 23 C 7.480430 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642219 11.096852 5.128686 6.701244 25 C 7.009110 4.999083 6.173610 4.079904 2.086752 26 C 4.698521 8.732669 12.401772 6.498268 7.843706 27 C 4.972870 8.058126 11.025043 4.852085 6.792946 28 C 6.073786 10.007760 13.503493 7.428418 8.888512 29 C 6.290299 9.423023 12.245518 6.034535 7.973369 30 C 6.755977 10.316412 13.431511 7.228060 8.945017 31 C 8.189678 11.715333 14.696614 8.467154 10.206903 32 H 2.789424 2.388258 6.068822 3.304396 4.041815 33 H 3.266489 3.868689 7.410786 2.536626 2.078904 34 H 3.217345 2.282696 6.429238 3.350206 2.061176 35 H 4.400413 4.969123 6.902025 2.509082 5.191868 36 H 4.818655 3.953028 5.428997 3.121175 5.134180 37 H 3.891856 4.676222 7.063301 3.836921 5.915731 38 H 5.159606 4.537283 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909476 40 H 6.953978 2.580216 2.608357 5.832385 4.986591 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677666 2.969939 5.834071 4.872678 2.128590 43 H 2.451438 6.818914 11.089972 6.079205 6.630707 44 H 7.964981 5.998186 6.591708 4.683113 3.127517 45 H 4.424201 8.706087 12.639433 6.988225 8.073330 46 H 4.904724 7.434099 10.098594 3.923637 6.120864 47 H 6.774718 10.869665 14.500012 8.468454 9.801550 48 H 7.116437 9.900596 12.364512 6.202312 8.288773 6 7 8 9 10 6 N 0.000000 7 N 5.225348 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614845 10.960558 13.052091 0.000000 10 C 3.212861 2.969906 4.411971 10.374906 0.000000 11 C 2.488273 4.469069 5.834429 10.046927 1.555572 12 C 3.591292 2.427730 3.601601 10.460313 1.547726 13 C 4.647679 3.294076 4.151070 11.797861 1.531821 14 C 2.992471 5.403115 6.896008 10.062963 2.546799 15 C 1.296329 4.946012 6.476561 8.869401 2.534453 16 C 5.514753 4.082658 4.243379 12.911656 2.561610 17 C 5.450047 3.619082 4.525508 12.160050 2.551310 18 C 1.380651 6.098835 7.853436 6.862628 4.405063 19 C 6.840147 4.972797 4.702723 14.201482 3.854650 20 C 6.787307 4.587941 4.959970 13.510332 3.842446 21 C 6.101777 2.198885 1.322839 12.518630 3.526183 22 C 2.315790 6.493424 7.948679 7.761830 4.760174 23 C 7.360923 5.157994 5.022167 14.445917 4.320777 24 C 2.460619 6.875468 8.792196 5.387743 5.526983 25 C 6.532703 1.321998 1.355525 12.113113 4.072703 26 C 3.739837 8.073452 9.903008 4.831535 6.815487 27 C 2.842035 6.699574 8.797243 4.832310 5.589208 28 C 4.878039 8.965989 10.884204 3.509087 7.921406 29 C 4.226329 7.747019 9.885268 3.508827 6.890263 30 C 5.071022 8.819066 10.875191 2.595990 7.952586 31 C 6.474974 9.978668 12.060550 1.158044 9.282769 32 H 3.328705 4.933724 5.913553 10.941296 2.140817 33 H 3.035344 2.721087 4.204860 9.489652 2.159667 34 H 3.997059 3.302526 3.914461 11.067827 2.200609 35 H 2.751846 5.337169 7.093664 9.272206 2.809910 36 H 4.032471 5.492053 6.787177 11.025317 2.769113 37 H 3.215200 6.409158 7.848758 10.085280 3.494348 38 H 3.798354 2.055042 4.152643 9.742019 1.936747 39 H 5.212524 3.576130 4.907196 11.446008 2.725015 40 H 7.583193 5.776621 5.184799 15.052143 4.715175 41 H 7.523306 5.202407 5.604480 13.909111 4.717944 42 H 6.401394 3.226317 2.155155 13.074442 3.916602 43 H 3.358685 7.324016 8.676297 7.724980 5.770636 44 H 7.265854 2.101910 2.150981 12.362273 4.910846 45 H 4.092475 8.464368 10.136033 5.635982 7.100374 46 H 2.469710 5.934348 8.093935 5.651556 4.806073 47 H 5.842803 9.922905 11.778979 3.488852 8.902496 48 H 4.861623 7.895511 10.096656 3.487799 7.224760 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059924 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840996 4.494029 17 C 3.548535 3.660882 1.395490 3.583319 4.888723 18 C 3.670965 4.424875 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854398 5.829366 20 C 4.723045 4.816339 2.436794 4.643028 6.144894 21 C 4.797910 2.527950 3.431166 6.002970 5.393876 22 C 3.914111 4.506009 6.162180 4.777047 2.434731 23 C 5.056832 5.074229 2.788956 5.162056 6.512680 24 C 4.940031 5.572421 7.019641 5.312298 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180155 26 C 6.159272 6.717880 8.317085 6.569252 4.720259 27 C 5.225177 5.824348 7.024710 5.364615 4.127702 28 C 7.354376 7.857403 9.422429 7.643476 5.971428 29 C 6.588554 7.106056 8.298938 6.631636 5.513347 30 C 7.537473 8.025555 9.413558 7.669339 6.301404 31 C 8.921390 9.363514 10.722138 8.981342 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642379 34 H 2.721650 1.089879 2.897610 4.203669 3.033276 35 H 2.160537 4.172175 3.510139 1.090486 2.737816 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722437 38 H 3.227511 2.449938 2.685973 3.766268 3.750237 39 H 3.735004 3.917207 2.133553 3.577349 4.908380 40 H 5.159449 5.044432 3.426071 5.646115 6.479832 41 H 5.604013 5.735711 3.423558 5.339399 6.999065 42 H 4.941997 2.860827 3.752119 6.229915 5.528639 43 H 4.948877 5.363723 7.158859 5.825771 3.494298 44 H 6.457714 4.456933 4.797648 7.243119 7.037776 45 H 6.334162 6.888059 8.583628 6.863326 4.839152 46 H 4.580794 5.215231 6.173503 4.623016 3.727912 47 H 8.291577 8.765472 10.410266 8.612252 6.866431 48 H 7.060296 7.543162 8.550202 6.972250 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402079 4.185370 6.869797 4.129201 4.805157 22 C 6.652094 7.247077 1.368373 8.007702 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910837 7.745807 1.475049 9.258106 9.116974 25 C 4.534245 4.153600 7.384459 5.130803 4.785970 26 C 9.125755 9.106617 2.508055 10.487241 10.473689 27 C 8.099195 7.516201 2.484381 9.395352 8.888536 28 C 10.321733 10.101014 3.778912 11.674633 11.479452 29 C 9.422683 8.687732 3.763800 10.700485 10.047370 30 C 10.454060 9.913447 4.266663 11.770852 11.286155 31 C 11.808057 11.139153 5.704593 13.109399 12.500490 32 H 2.765944 3.846522 4.315012 3.985860 4.811413 33 H 4.123113 4.471007 3.659642 5.449165 5.722612 34 H 2.942031 4.210158 4.680620 4.229903 5.209973 35 H 4.551628 3.774521 4.071403 5.567815 4.933611 36 H 3.381430 2.958686 5.335339 4.156501 3.803197 37 H 4.574519 4.589584 4.290080 5.532195 5.540495 38 H 3.962718 2.851588 4.917872 5.012654 4.165622 39 H 3.355049 1.083638 6.547198 3.873173 2.148358 40 H 2.153591 3.872204 8.656404 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400548 1.083203 42 H 3.335481 4.693738 7.094882 3.997506 5.204982 43 H 7.567636 8.282153 2.213682 8.914732 9.544903 44 H 5.408495 4.672905 8.125107 5.877463 5.188540 45 H 9.249200 9.498280 2.735440 10.614038 10.840231 46 H 7.330492 6.551092 2.673395 8.581727 7.912433 47 H 11.257769 11.134427 4.655195 12.619608 12.511553 48 H 9.761865 8.771611 4.633866 10.983986 10.096334 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756587 8.826064 0.000000 24 C 7.934309 2.536680 9.768363 0.000000 25 C 2.091511 7.702238 5.217840 8.162776 0.000000 26 C 9.018180 3.022596 11.072160 1.401365 9.328243 27 C 8.099941 3.766752 9.714104 1.400856 7.980303 28 C 10.094455 4.404392 12.174934 2.421961 10.202347 29 C 9.280715 4.948085 10.948937 2.422024 8.981694 30 C 10.212162 5.203033 12.118498 2.791753 10.044062 31 C 11.474486 6.616786 13.395525 4.229699 11.162988 32 H 4.769772 4.230504 4.838547 5.697218 5.924847 33 H 3.245749 3.817191 6.102059 4.692256 3.888669 34 H 2.642764 4.444628 5.188138 5.971777 4.134688 35 H 6.321316 4.869948 5.694313 4.863363 6.510839 36 H 5.984567 5.798470 4.302641 6.375297 6.461714 37 H 6.875159 4.677859 5.930698 5.330846 7.535785 38 H 3.770888 5.622250 5.057094 5.622968 3.251049 39 H 4.680605 7.217169 3.372270 7.354251 4.238206 40 H 4.581325 8.524374 2.163054 9.986763 5.829424 41 H 5.641965 9.388801 2.141532 9.781219 5.300247 42 H 1.081185 6.861764 4.882254 8.273486 3.152428 43 H 7.557383 1.079922 9.796670 2.941688 8.488267 44 H 3.135850 8.551618 5.751297 8.774867 1.080504 45 H 9.162832 2.726982 11.317247 2.161991 9.694809 46 H 7.454537 4.031059 8.803280 2.146684 7.218522 47 H 10.968939 5.068212 13.169586 3.406310 11.139146 48 H 9.609850 5.890331 11.100707 3.406705 9.085811 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152502 8.075689 7.531519 8.391744 33 H 5.792497 4.971242 6.891881 6.215542 7.072671 34 H 7.002677 6.439308 8.235026 7.760571 8.567874 35 H 6.183726 4.662337 7.124152 5.845680 6.978166 36 H 7.651030 6.349328 8.708660 7.584852 8.678720 37 H 6.461468 5.534658 7.555093 6.775392 7.690735 38 H 6.961903 5.266999 7.824649 6.356927 7.560503 39 H 8.745057 6.945527 9.631524 8.025129 9.310917 40 H 11.157685 10.230722 12.393443 11.562691 12.577939 41 H 11.162473 9.422379 12.094538 10.502175 11.793668 42 H 9.287595 8.600487 10.443493 9.835956 10.691518 43 H 2.916136 4.304232 4.246811 5.302412 5.276916 44 H 9.947046 8.448399 10.720334 9.340833 10.442113 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398286 3.329255 0.000000 34 H 9.946558 2.562212 1.782545 0.000000 35 H 8.226750 3.061651 4.269409 4.699611 0.000000 36 H 9.963284 2.502438 4.747914 4.521918 1.777485 37 H 9.003338 2.488116 4.909122 4.831507 1.774753 38 H 8.740962 4.038715 2.567894 3.507068 3.450581 39 H 10.467907 4.300904 4.513772 4.670745 3.444594 40 H 13.942979 4.520699 6.127513 4.696285 6.453971 41 H 12.943888 5.785600 6.577217 6.217409 5.484798 42 H 12.000542 4.678434 3.636498 2.534681 6.707159 43 H 6.618986 5.166602 4.632103 5.206469 5.932545 44 H 11.472924 6.864986 4.778286 5.186482 7.124800 45 H 4.587358 6.825833 5.997067 7.006746 6.639150 46 H 4.600729 5.592527 4.467604 5.939396 3.821954 47 H 2.674336 8.951076 7.786623 9.075127 8.138874 48 H 2.673181 8.067936 6.701165 8.300435 6.074076 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801170 0.000000 39 H 3.095283 4.632514 2.390033 0.000000 40 H 4.975805 6.201102 5.988402 4.955787 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297649 42 H 6.205300 6.991503 4.582174 5.346290 4.212402 43 H 6.842732 5.655002 6.600574 8.272127 9.365265 44 H 7.148476 8.296886 3.768107 4.599094 6.604732 45 H 7.950782 6.661176 7.482020 9.248878 11.196666 46 H 5.533218 4.945331 4.345662 5.923620 9.468725 47 H 9.688949 8.460615 8.858935 10.691136 13.301301 48 H 7.840327 7.199128 6.449391 8.003744 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127943 0.000000 43 H 10.431176 7.512993 0.000000 44 H 5.503111 4.168857 9.340957 0.000000 45 H 11.600626 9.310488 2.267130 10.392918 0.000000 46 H 8.400491 8.022425 4.774023 7.655006 4.295394 47 H 13.147676 11.271190 4.702807 11.667629 2.461276 48 H 10.446560 10.255598 6.322283 9.330443 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734749008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2804 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000749 -0.000003141 -0.000002010 2 9 0.000000499 -0.000002456 -0.000000168 3 9 -0.000000289 0.000001264 0.000000594 4 8 -0.000000300 0.000001467 0.000000675 5 7 0.000000132 -0.000001075 0.000002975 6 7 0.000000234 -0.000000183 -0.000001554 7 7 -0.000000380 0.000000295 0.000004105 8 7 -0.000000239 -0.000001203 0.000005255 9 7 -0.000000514 0.000002701 -0.000001109 10 6 -0.000000060 0.000000031 0.000000236 11 6 0.000000235 -0.000000436 -0.000001568 12 6 0.000000169 -0.000001406 0.000001501 13 6 -0.000000093 0.000000342 0.000000373 14 6 -0.000000037 0.000001022 -0.000002729 15 6 0.000000167 -0.000001147 -0.000001581 16 6 0.000000211 -0.000000855 0.000000168 17 6 -0.000000443 0.000001945 0.000000654 18 6 0.000000535 -0.000001101 -0.000001624 19 6 0.000000105 -0.000000645 0.000000227 20 6 -0.000000495 0.000002279 0.000000739 21 6 0.000000179 -0.000002103 0.000003951 22 6 0.000000663 -0.000002727 -0.000002072 23 6 -0.000000244 0.000000989 0.000000508 24 6 0.000000088 -0.000000318 -0.000001577 25 6 -0.000000117 0.000000022 0.000005161 26 6 0.000000193 -0.000001095 -0.000002033 27 6 -0.000000186 0.000001268 -0.000000928 28 6 0.000000168 -0.000000405 -0.000001676 29 6 -0.000000561 0.000002090 -0.000001026 30 6 -0.000000273 0.000001249 -0.000001304 31 6 -0.000000076 0.000002201 -0.000001277 32 1 0.000000398 -0.000001429 -0.000001908 33 1 0.000000188 -0.000001447 0.000001586 34 1 0.000000461 -0.000002595 0.000001044 35 1 -0.000000259 0.000002007 -0.000002408 36 1 -0.000000137 0.000001476 -0.000002702 37 1 0.000000116 0.000000659 -0.000004030 38 1 -0.000000427 0.000001516 0.000001889 39 1 -0.000000643 0.000002931 0.000000823 40 1 0.000000315 -0.000001617 0.000000056 41 1 -0.000000758 0.000003492 0.000000992 42 1 0.000000394 -0.000003155 0.000003465 43 1 0.000000871 -0.000003739 -0.000002050 44 1 -0.000000623 0.000001049 0.000006226 45 1 0.000000655 -0.000002366 -0.000002406 46 1 -0.000000318 0.000001959 -0.000000759 47 1 0.000000372 -0.000000982 -0.000002161 48 1 -0.000000624 0.000003374 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001708 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 0.000000061 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= 3.59D-11 DEPred=-9.25D-12 R=-3.88D+00 Trust test=-3.88D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-7.31214844D-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: 0.79200 0.20800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64819 R41 2.64723 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.908759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550702 2.613055 2 9 0 -3.555455 -0.924281 1.740458 3 9 0 -6.938801 -0.986712 -1.491124 4 8 0 -0.783503 0.306802 -1.221873 5 7 0 -2.203779 2.004653 0.784470 6 7 0 1.569204 -1.036959 0.238671 7 7 0 -1.994660 2.742601 -0.325327 8 7 0 -3.829726 3.466290 0.764776 9 7 0 8.696814 0.780420 -1.731141 10 6 0 -1.506662 -0.179501 -0.116716 11 6 0 -0.867567 -1.537871 0.290955 12 6 0 -1.387734 0.834065 1.046898 13 6 0 -2.976276 -0.397516 -0.489786 14 6 0 -0.783457 -2.491138 -0.903794 15 6 0 0.498720 -1.349543 0.899598 16 6 0 -3.934627 -0.764331 0.453203 17 6 0 -3.420329 -0.237596 -1.803039 18 6 0 2.669098 -0.932662 1.066653 19 6 0 -5.270063 -0.968425 0.152997 20 6 0 -4.752101 -0.433373 -2.158056 21 6 0 -3.306609 2.438586 1.412907 22 6 0 2.416192 -1.173739 2.389667 23 6 0 -5.651865 -0.795518 -1.168825 24 6 0 3.973882 -0.574162 0.479469 25 6 0 -2.993491 3.608016 -0.292615 26 6 0 5.158069 -0.666435 1.223116 27 6 0 4.034246 -0.131953 -0.848388 28 6 0 6.375322 -0.316897 0.660565 29 6 0 5.247054 0.218594 -1.422311 30 6 0 6.420954 0.127796 -0.666384 31 6 0 7.681613 0.489284 -1.256091 32 1 0 -1.519499 -1.969439 1.057616 33 1 0 -0.343401 1.144274 1.131725 34 1 0 -1.718782 0.407367 1.993562 35 1 0 -0.125093 -2.073255 -1.666088 36 1 0 -1.773501 -2.650980 -1.336789 37 1 0 -0.383539 -3.455391 -0.583197 38 1 0 -1.026486 1.241682 -1.341730 39 1 0 -2.695113 0.039252 -2.559141 40 1 0 -5.980298 -1.248888 0.920527 41 1 0 -5.093705 -0.310244 -3.178582 42 1 0 -3.674669 1.985529 2.322980 43 1 0 3.095485 -1.143389 3.228638 44 1 0 -3.115050 4.364793 -1.054194 45 1 0 5.135345 -1.025032 2.246367 46 1 0 3.117375 -0.064744 -1.421883 47 1 0 7.289539 -0.391500 1.238417 48 1 0 5.290714 0.562990 -2.449434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740724 4.679108 0.000000 4 O 4.531297 4.239656 6.295503 0.000000 5 N 4.975470 3.364460 6.045413 2.987522 0.000000 6 N 2.561247 5.341366 8.682215 3.078005 4.876955 7 N 5.885801 4.488828 6.301697 2.864230 1.349055 8 N 7.044989 4.506028 5.880872 4.817531 2.186430 9 N 9.345260 12.848195 15.736989 9.505792 11.253887 10 C 3.802591 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114850 6.351335 2.387160 3.818179 12 C 3.569781 2.876077 6.369547 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138971 6.363687 2.815962 5.007962 15 C 1.744572 4.162238 7.820736 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282201 17 C 6.219568 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260922 9.942679 4.323665 5.696699 19 C 6.536531 2.337062 2.342682 4.862683 4.317412 20 C 7.373676 4.107476 2.352155 4.144161 4.593079 21 C 5.820164 3.387932 5.775715 4.225237 1.341441 22 C 1.715290 6.012011 10.129729 5.047106 5.832921 23 C 7.480435 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642225 11.096850 5.128682 6.701254 25 C 7.009108 4.999090 6.173606 4.079899 2.086752 26 C 4.698521 8.732676 12.401771 6.498265 7.843719 27 C 4.972870 8.058130 11.025038 4.852082 6.792956 28 C 6.073786 10.007767 13.503491 7.428415 8.888527 29 C 6.290299 9.423027 12.245512 6.034532 7.973381 30 C 6.755977 10.316418 13.431506 7.228057 8.945031 31 C 8.189678 11.715339 14.696609 8.467152 10.206920 32 H 2.789425 2.388252 6.068827 3.304396 4.041813 33 H 3.266483 3.868690 7.410785 2.536626 2.078904 34 H 3.217349 2.282699 6.429237 3.350206 2.061176 35 H 4.400415 4.969112 6.902014 2.509084 5.191868 36 H 4.818656 3.953011 5.428989 3.121182 5.134179 37 H 3.891858 4.676210 7.063297 3.836923 5.915730 38 H 5.159599 4.537285 6.320088 0.973348 2.547326 39 H 6.418900 4.489447 4.494679 2.348217 3.909469 40 H 6.953984 2.580217 2.608357 5.832386 4.986595 41 H 8.325988 5.190396 2.590270 4.773604 5.423670 42 H 5.677675 2.969939 5.834052 4.872674 2.128590 43 H 2.451438 6.818922 11.089977 6.079198 6.630710 44 H 7.964978 5.998194 6.591705 4.683109 3.127517 45 H 4.424201 8.706095 12.639434 6.988221 8.073343 46 H 4.904724 7.434101 10.098588 3.923633 6.120872 47 H 6.774718 10.869673 14.500011 8.468451 9.801566 48 H 7.116436 9.900600 12.364504 6.202310 8.288785 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960569 13.052115 0.000000 10 C 3.212863 2.969906 4.411966 10.374910 0.000000 11 C 2.488273 4.469070 5.834425 10.046927 1.555573 12 C 3.591300 2.427730 3.601601 10.460329 1.547726 13 C 4.647679 3.294079 4.151060 11.797861 1.531821 14 C 2.992470 5.403116 6.896001 10.062958 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514753 4.082665 4.243375 12.911658 2.561609 17 C 5.450046 3.619080 4.525489 12.160044 2.551310 18 C 1.380651 6.098836 7.853446 6.862628 4.405064 19 C 6.840146 4.972804 4.702716 14.201482 3.854650 20 C 6.787305 4.587940 4.959949 13.510325 3.842446 21 C 6.101786 2.198885 1.322839 12.518655 3.526178 22 C 2.315790 6.493422 7.948687 7.761830 4.760174 23 C 7.360922 5.157997 5.022152 14.445912 4.320777 24 C 2.460618 6.875472 8.792210 5.387743 5.526985 25 C 6.532706 1.321997 1.355526 12.113129 4.072700 26 C 3.739836 8.073458 9.903027 4.831536 6.815490 27 C 2.842035 6.699578 8.797255 4.832310 5.589210 28 C 4.878038 8.965997 10.884225 3.509087 7.921409 29 C 4.226329 7.747026 9.885283 3.508827 6.890265 30 C 5.071021 8.819075 10.875210 2.595990 7.952589 31 C 6.474974 9.978678 12.060572 1.158044 9.282773 32 H 3.328705 4.933724 5.913548 10.941295 2.140817 33 H 3.035355 2.721085 4.204862 9.489673 2.159667 34 H 3.997070 3.302526 3.914462 11.067847 2.200609 35 H 2.751846 5.337170 7.093656 9.272202 2.809909 36 H 4.032471 5.492056 6.787166 11.025313 2.769114 37 H 3.215197 6.409159 7.848752 10.085271 3.494348 38 H 3.798352 2.055041 4.152637 9.742021 1.936747 39 H 5.212522 3.576124 4.907174 11.446001 2.725016 40 H 7.583193 5.776630 5.184797 15.052144 4.715175 41 H 7.523303 5.202404 5.604455 13.909100 4.717944 42 H 6.401405 3.226317 2.155155 13.074471 3.916596 43 H 3.358684 7.324012 8.676307 7.724981 5.770635 44 H 7.265855 2.101910 2.150981 12.362286 4.910843 45 H 4.092474 8.464374 10.136053 5.635982 7.100376 46 H 2.469711 5.934351 8.093941 5.651556 4.806074 47 H 5.842803 9.922914 11.779004 3.488853 8.902499 48 H 4.861623 7.895518 10.096669 3.487798 7.224763 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167261 3.064964 1.393635 3.840987 4.494030 17 C 3.548538 3.660880 1.395490 3.583321 4.888723 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441313 4.372700 2.449605 4.854389 5.829367 20 C 4.723047 4.816337 2.436794 4.643028 6.144895 21 C 4.797906 2.527950 3.431156 6.002964 5.393879 22 C 3.914111 4.506013 6.162182 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162051 6.512681 24 C 4.940031 5.572433 7.019641 5.312296 3.585314 25 C 5.598237 3.473839 4.010419 6.515940 6.180154 26 C 6.159271 6.717893 8.317086 6.569248 4.720258 27 C 5.225177 5.824359 7.024708 5.364614 4.127702 28 C 7.354375 7.857417 9.422430 7.643471 5.971427 29 C 6.588554 7.106069 8.298937 6.631634 5.513347 30 C 7.537472 8.025569 9.413558 7.669336 6.301404 31 C 8.921390 9.363530 10.722138 8.981338 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033283 35 H 2.160537 4.172177 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766271 3.750234 39 H 3.735009 3.917205 2.133553 3.577356 4.908381 40 H 5.159446 5.044433 3.426071 5.646104 6.479833 41 H 5.604016 5.735708 3.423558 5.339401 6.999065 42 H 4.941993 2.860827 3.752108 6.229906 5.528644 43 H 4.948876 5.363726 7.158860 5.825771 3.494298 44 H 6.457712 4.456933 4.797645 7.243116 7.037775 45 H 6.334161 6.888070 8.583629 6.863322 4.839151 46 H 4.580794 5.215241 6.173501 4.623017 3.727913 47 H 8.291576 8.765486 10.410268 8.612247 6.866431 48 H 7.060296 7.543175 8.550200 6.972248 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402074 4.185354 6.869809 4.129194 4.805140 22 C 6.652098 7.247077 1.368373 8.007706 8.521406 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745804 1.475049 9.258107 9.116970 25 C 4.534247 4.153589 7.384463 5.130805 4.785959 26 C 9.125758 9.106614 2.508054 10.487244 10.473687 27 C 8.099195 7.516196 2.484380 9.395350 8.888530 28 C 10.321736 10.101010 3.778911 11.674634 11.479448 29 C 9.422683 8.687726 3.763800 10.700484 10.047362 30 C 10.454062 9.913442 4.266663 11.770852 11.286149 31 C 11.808060 11.139148 5.704593 13.109400 12.500484 32 H 2.765943 3.846528 4.315012 3.985861 4.811419 33 H 4.123114 4.471005 3.659652 5.449165 5.722610 34 H 2.942031 4.210157 4.680633 4.229902 5.209971 35 H 4.551618 3.774517 4.071404 5.567803 4.933604 36 H 3.381417 2.958691 5.335339 4.156488 3.803198 37 H 4.574512 4.589588 4.290077 5.532187 5.540497 38 H 3.962720 2.851587 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335472 4.693720 7.094899 3.997493 5.204962 43 H 7.567641 8.282153 2.213682 8.914738 9.544904 44 H 5.408498 4.672894 8.125109 5.877466 5.188530 45 H 9.249204 9.498278 2.735440 10.614042 10.840230 46 H 7.330490 6.551086 2.673395 8.581724 7.912426 47 H 11.257773 11.134425 4.655194 12.619610 12.511550 48 H 9.761864 8.771604 4.633866 10.983983 10.096325 21 22 23 24 25 21 C 0.000000 22 C 6.837646 0.000000 23 C 4.756574 8.826067 0.000000 24 C 7.934325 2.536680 9.768361 0.000000 25 C 2.091511 7.702240 5.217835 8.162783 0.000000 26 C 9.018201 3.022596 11.072160 1.401364 9.328253 27 C 8.099955 3.766751 9.714100 1.400856 7.980309 28 C 10.094478 4.404393 12.174932 2.421960 10.202360 29 C 9.280732 4.948085 10.948932 2.422024 8.981703 30 C 10.212183 5.203033 12.118495 2.791753 10.044074 31 C 11.474509 6.616786 13.395521 4.229700 11.163003 32 H 4.769767 4.230504 4.838551 5.697218 5.924844 33 H 3.245752 3.817192 6.102058 4.692270 3.888669 34 H 2.642764 4.444638 5.188137 5.971792 4.134688 35 H 6.321310 4.869949 5.694303 4.863362 6.510835 36 H 5.984557 5.798470 4.302633 6.375295 6.461710 37 H 6.875153 4.677858 5.930695 5.330841 7.535782 38 H 3.770884 5.622243 5.057095 5.622966 3.251044 39 H 4.680587 7.217167 3.372270 7.354246 4.238189 40 H 4.581322 8.524381 2.163054 9.986765 5.829429 41 H 5.641945 9.388801 2.141532 9.781214 5.300232 42 H 1.081185 6.861780 4.882236 8.273506 3.152428 43 H 7.557395 1.079922 9.796674 2.941688 8.488269 44 H 3.135850 8.551617 5.751294 8.774871 1.080504 45 H 9.162853 2.726983 11.317248 2.161991 9.694820 46 H 7.454546 4.031059 8.803274 2.146684 7.218524 47 H 10.968964 5.068213 13.169585 3.406310 11.139161 48 H 9.609865 5.890331 11.100700 3.406705 9.085819 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721617 3.722291 2.455585 2.455195 1.437947 32 H 6.805522 6.152502 8.075688 7.531518 8.391744 33 H 5.792512 4.971257 6.891897 6.215559 7.072689 34 H 7.002694 6.439322 8.235044 7.760586 8.567892 35 H 6.183724 4.662337 7.124149 5.845679 6.978163 36 H 7.651026 6.349327 8.708656 7.584851 8.678717 37 H 6.461460 5.534654 7.555084 6.775386 7.690727 38 H 6.961901 5.266998 7.824648 6.356926 7.560503 39 H 8.745052 6.945521 9.631519 8.025121 9.310910 40 H 11.157689 10.230722 12.393446 11.562691 12.577940 41 H 11.162468 9.422371 12.094531 10.502165 11.793659 42 H 9.287620 8.600504 10.443520 9.835976 10.691543 43 H 2.916137 4.304232 4.246812 5.302412 5.276917 44 H 9.947054 8.448402 10.720344 9.340839 10.442122 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409316 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398306 3.329250 0.000000 34 H 9.946577 2.562209 1.782545 0.000000 35 H 8.226747 3.061651 4.269415 4.699613 0.000000 36 H 9.963281 2.502437 4.747916 4.521915 1.777485 37 H 9.003329 2.488117 4.909123 4.831507 1.774753 38 H 8.740963 4.038715 2.567893 3.507068 3.450583 39 H 10.467900 4.300911 4.513770 4.670743 3.444595 40 H 13.942981 4.520698 6.127514 4.696286 6.453958 41 H 12.943878 5.785607 6.577215 6.217407 5.484793 42 H 12.000569 4.678427 3.636502 2.534681 6.707152 43 H 6.618987 5.166602 4.632103 5.206479 5.932547 44 H 11.472936 6.864985 4.778286 5.186483 7.124795 45 H 4.587358 6.825832 5.997080 7.006763 6.639147 46 H 4.600729 5.592528 4.467617 5.939408 3.821956 47 H 2.674336 8.951074 7.786640 9.075146 8.138871 48 H 2.673182 8.067936 6.701182 8.300450 6.074075 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801172 0.000000 39 H 3.095296 4.632522 2.390030 0.000000 40 H 4.975788 6.201092 5.988405 4.955788 0.000000 41 H 4.460381 6.230060 4.724909 2.501819 4.297650 42 H 6.205285 6.991496 4.582170 5.346273 4.212393 43 H 6.842732 5.655002 6.600566 8.272125 9.365273 44 H 7.148474 8.296883 3.768102 4.599078 6.604739 45 H 7.950778 6.661168 7.482018 9.248875 11.196672 46 H 5.533220 4.945329 4.345660 5.923613 9.468723 47 H 9.688944 8.460605 8.858934 10.691131 13.301306 48 H 7.840327 7.199123 6.449392 8.003735 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.431176 7.513011 0.000000 44 H 5.503096 4.168857 9.340956 0.000000 45 H 11.600623 9.310515 2.267133 10.392927 0.000000 46 H 8.400482 8.022436 4.774023 7.655005 4.295394 47 H 13.147670 11.271220 4.702808 11.667641 2.461276 48 H 10.446548 10.255616 6.322283 9.330448 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734900299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000747 -0.000003163 -0.000001937 2 9 0.000000448 -0.000002409 -0.000000134 3 9 -0.000000287 0.000001277 0.000000619 4 8 -0.000000368 0.000001357 0.000000697 5 7 -0.000000133 -0.000001193 0.000003139 6 7 0.000000060 -0.000000233 -0.000001575 7 7 -0.000000111 0.000000168 0.000003838 8 7 0.000000112 -0.000001276 0.000005348 9 7 -0.000000441 0.000002772 -0.000001078 10 6 0.000000089 -0.000000067 0.000000293 11 6 0.000000095 -0.000000439 -0.000001550 12 6 0.000000231 -0.000001358 0.000001444 13 6 -0.000000157 0.000000388 0.000000283 14 6 -0.000000045 0.000000992 -0.000002803 15 6 0.000000506 -0.000000990 -0.000001735 16 6 0.000000146 -0.000000883 0.000000153 17 6 -0.000000424 0.000001940 0.000000692 18 6 0.000000039 -0.000001124 -0.000001787 19 6 0.000000118 -0.000000591 0.000000202 20 6 -0.000000499 0.000002254 0.000000781 21 6 0.000000168 -0.000001956 0.000003905 22 6 0.000000737 -0.000002831 -0.000001719 23 6 -0.000000224 0.000000976 0.000000535 24 6 0.000000214 -0.000000291 -0.000001600 25 6 -0.000000618 0.000000161 0.000005354 26 6 0.000000517 -0.000001126 -0.000001908 27 6 -0.000000248 0.000001333 -0.000001183 28 6 0.000000198 -0.000000275 -0.000001973 29 6 -0.000000180 0.000002094 -0.000000809 30 6 -0.000000056 0.000001310 -0.000001338 31 6 -0.000000616 0.000002002 -0.000001125 32 1 0.000000434 -0.000001431 -0.000001968 33 1 0.000000199 -0.000001412 0.000001621 34 1 0.000000444 -0.000002601 0.000000983 35 1 -0.000000252 0.000002021 -0.000002381 36 1 -0.000000116 0.000001482 -0.000002688 37 1 0.000000120 0.000000676 -0.000004021 38 1 -0.000000416 0.000001585 0.000001868 39 1 -0.000000611 0.000002877 0.000000832 40 1 0.000000328 -0.000001592 0.000000053 41 1 -0.000000774 0.000003476 0.000000978 42 1 0.000000427 -0.000003115 0.000003399 43 1 0.000000890 -0.000003734 -0.000002069 44 1 -0.000000553 0.000001012 0.000006205 45 1 0.000000601 -0.000002372 -0.000002438 46 1 -0.000000376 0.000001931 -0.000000718 47 1 0.000000301 -0.000000976 -0.000002196 48 1 -0.000000665 0.000003357 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000046 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= -4.14D-11 DEPred=-8.91D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.55436828D-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= 1.55663582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 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0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.411252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550715 2.613049 2 9 0 -3.555456 -0.924277 1.740458 3 9 0 -6.938805 -0.986703 -1.491120 4 8 0 -0.783506 0.306799 -1.221879 5 7 0 -2.203774 2.004649 0.784472 6 7 0 1.569202 -1.036962 0.238667 7 7 0 -1.994658 2.742599 -0.325326 8 7 0 -3.829710 3.466298 0.764795 9 7 0 8.696811 0.780432 -1.731134 10 6 0 -1.506663 -0.179504 -0.116720 11 6 0 -0.867569 -1.537875 0.290947 12 6 0 -1.387730 0.834059 1.046895 13 6 0 -2.976278 -0.397516 -0.489788 14 6 0 -0.783456 -2.491139 -0.903805 15 6 0 0.498718 -1.349550 0.899592 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420332 -0.237598 -1.803041 18 6 0 2.669095 -0.932667 1.066651 19 6 0 -5.270065 -0.968418 0.152999 20 6 0 -4.752105 -0.433372 -2.158055 21 6 0 -3.306595 2.438589 1.412920 22 6 0 2.416189 -1.173750 2.389664 23 6 0 -5.651869 -0.795513 -1.168822 24 6 0 3.973880 -0.574164 0.479469 25 6 0 -2.993484 3.608020 -0.292604 26 6 0 5.158063 -0.666404 1.223127 27 6 0 4.034248 -0.131983 -0.848398 28 6 0 6.375315 -0.316863 0.660578 29 6 0 5.247057 0.218566 -1.422319 30 6 0 6.420952 0.127800 -0.666381 31 6 0 7.681611 0.489293 -1.256087 32 1 0 -1.519501 -1.969446 1.057605 33 1 0 -0.343397 1.144267 1.131721 34 1 0 -1.718777 0.407360 1.993558 35 1 0 -0.125090 -2.073253 -1.666095 36 1 0 -1.773500 -2.650978 -1.336803 37 1 0 -0.383541 -3.455394 -0.583210 38 1 0 -1.026488 1.241680 -1.341734 39 1 0 -2.695116 0.039246 -2.559144 40 1 0 -5.980300 -1.248878 0.920530 41 1 0 -5.093710 -0.310244 -3.178581 42 1 0 -3.674651 1.985534 2.322994 43 1 0 3.095481 -1.143405 3.228635 44 1 0 -3.115044 4.364798 -1.054180 45 1 0 5.135335 -1.024976 2.246386 46 1 0 3.117380 -0.064798 -1.421900 47 1 0 7.289529 -0.391441 1.238438 48 1 0 5.290720 0.562941 -2.449449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531301 4.239657 6.295503 0.000000 5 N 4.975469 3.364456 6.045414 2.987523 0.000000 6 N 2.561247 5.341366 8.682216 3.078007 4.876951 7 N 5.885803 4.488822 6.301695 2.864230 1.349055 8 N 7.044985 4.506028 5.880889 4.817537 2.186429 9 N 9.345261 12.848192 15.736991 9.505792 11.253876 10 C 3.802591 2.863800 5.661159 1.407417 2.463460 11 C 2.834463 3.114855 6.351336 2.387160 3.818179 12 C 3.569780 2.876076 6.369548 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138981 6.363693 2.815960 5.007962 15 C 1.744572 4.162240 7.820736 2.981313 4.308987 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754445 3.633580 18 C 2.535022 6.260920 9.942679 4.323667 5.696692 19 C 6.536528 2.337062 2.342681 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820159 3.387932 5.775728 4.225242 1.341441 22 C 1.715290 6.012009 10.129728 5.047109 5.832917 23 C 7.480433 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642223 11.096852 5.128684 6.701247 25 C 7.009107 4.999086 6.173611 4.079903 2.086751 26 C 4.698521 8.732671 12.401772 6.498262 7.843697 27 C 4.972871 8.058133 11.025041 4.852089 6.792965 28 C 6.073787 10.007762 13.503492 7.428413 8.888506 29 C 6.290300 9.423029 12.245515 6.034538 7.973386 30 C 6.755978 10.316417 13.431509 7.228058 8.945022 31 C 8.189679 11.715337 14.696611 8.467152 10.206910 32 H 2.789425 2.388258 6.068825 3.304396 4.041815 33 H 3.266484 3.868689 7.410786 2.536627 2.078904 34 H 3.217346 2.282697 6.429237 3.350206 2.061176 35 H 4.400413 4.969121 6.902023 2.509082 5.191868 36 H 4.818656 3.953024 5.428996 3.121177 5.134180 37 H 3.891858 4.676220 7.063301 3.836921 5.915731 38 H 5.159602 4.537285 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909474 40 H 6.953982 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677668 2.969942 5.834070 4.872678 2.128591 43 H 2.451438 6.818919 11.089975 6.079203 6.630708 44 H 7.964978 5.998190 6.591710 4.683113 3.127516 45 H 4.424201 8.706087 12.639434 6.988216 8.073311 46 H 4.904725 7.434108 10.098593 3.923647 6.120896 47 H 6.774718 10.869665 14.500011 8.468446 9.801537 48 H 7.116438 9.900604 12.364509 6.202319 8.288800 6 7 8 9 10 6 N 0.000000 7 N 5.225348 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614844 10.960562 13.052098 0.000000 10 C 3.212862 2.969906 4.411971 10.374907 0.000000 11 C 2.488273 4.469069 5.834429 10.046926 1.555572 12 C 3.591295 2.427730 3.601601 10.460320 1.547726 13 C 4.647680 3.294078 4.151071 11.797860 1.531821 14 C 2.992470 5.403115 6.896009 10.062958 2.546799 15 C 1.296329 4.946011 6.476562 8.869401 2.534452 16 C 5.514754 4.082661 4.243382 12.911657 2.561610 17 C 5.450046 3.619082 4.525507 12.160046 2.551310 18 C 1.380651 6.098834 7.853437 6.862629 4.405063 19 C 6.840147 4.972799 4.702726 14.201481 3.854650 20 C 6.787306 4.587941 4.959969 13.510327 3.842446 21 C 6.101780 2.198885 1.322839 12.518639 3.526183 22 C 2.315790 6.493422 7.948679 7.761831 4.760174 23 C 7.360923 5.157995 5.022168 14.445914 4.320777 24 C 2.460618 6.875468 8.792199 5.387743 5.526984 25 C 6.532703 1.321998 1.355525 12.113118 4.072703 26 C 3.739839 8.073439 9.902997 4.831535 6.815484 27 C 2.842032 6.699592 8.797263 4.832310 5.589213 28 C 4.878040 8.965978 10.884195 3.509087 7.921404 29 C 4.226327 7.747036 9.885288 3.508827 6.890267 30 C 5.071021 8.819069 10.875196 2.595990 7.952587 31 C 6.474973 9.978671 12.060556 1.158044 9.282770 32 H 3.328705 4.933725 5.913554 10.941295 2.140817 33 H 3.035348 2.721087 4.204860 9.489661 2.159668 34 H 3.997063 3.302525 3.914461 11.067837 2.200608 35 H 2.751845 5.337169 7.093664 9.272200 2.809910 36 H 4.032470 5.492055 6.787178 11.025312 2.769113 37 H 3.215198 6.409158 7.848759 10.085274 3.494348 38 H 3.798353 2.055042 4.152643 9.742019 1.936748 39 H 5.212522 3.576129 4.907194 11.446002 2.725015 40 H 7.583194 5.776624 5.184803 15.052143 4.715175 41 H 7.523305 5.202407 5.604479 13.909104 4.717944 42 H 6.401398 3.226317 2.155155 13.074452 3.916602 43 H 3.358685 7.324014 8.676298 7.724983 5.770635 44 H 7.265854 2.101910 2.150981 12.362276 4.910846 45 H 4.092479 8.464345 10.136009 5.635981 7.100368 46 H 2.469705 5.934382 8.093969 5.651556 4.806083 47 H 5.842805 9.922887 11.778962 3.488853 8.902492 48 H 4.861620 7.895539 10.096687 3.487799 7.224767 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530758 3.902220 3.059923 0.000000 15 C 1.507533 2.889383 3.861650 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840994 4.494031 17 C 3.548536 3.660882 1.395490 3.583320 4.888723 18 C 3.670965 4.424878 5.880401 4.269853 2.216357 19 C 4.441316 4.372700 2.449605 4.854397 5.829367 20 C 4.723046 4.816338 2.436794 4.643029 6.144895 21 C 4.797910 2.527950 3.431166 6.002971 5.393877 22 C 3.914111 4.506010 6.162181 4.777047 2.434731 23 C 5.056833 5.074228 2.788956 5.162056 6.512681 24 C 4.940031 5.572425 7.019641 5.312296 3.585314 25 C 5.598240 3.473840 4.010424 6.515944 6.180154 26 C 6.159274 6.717875 8.317083 6.569258 4.720260 27 C 5.225174 5.824364 7.024712 5.364603 4.127700 28 C 7.354377 7.857400 9.422427 7.643479 5.971429 29 C 6.588552 7.106071 8.298940 6.631625 5.513346 30 C 7.537472 8.025561 9.413558 7.669336 6.301404 31 C 8.921390 9.363521 10.722137 8.981338 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642378 34 H 2.721650 1.089879 2.897609 4.203669 3.033279 35 H 2.160537 4.172175 3.510137 1.090486 2.737816 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766268 3.750235 39 H 3.735005 3.917206 2.133553 3.577350 4.908379 40 H 5.159449 5.044432 3.426071 5.646113 6.479834 41 H 5.604015 5.735710 3.423558 5.339401 6.999065 42 H 4.941998 2.860827 3.752119 6.229915 5.528641 43 H 4.948877 5.363724 7.158860 5.825771 3.494298 44 H 6.457714 4.456933 4.797649 7.243120 7.037775 45 H 6.334166 6.888045 8.583625 6.863340 4.839155 46 H 4.580788 5.215258 6.173508 4.622995 3.727909 47 H 8.291579 8.765464 10.410263 8.612260 6.866433 48 H 7.060292 7.543183 8.550205 6.972233 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402081 4.185369 6.869799 4.129203 4.805156 22 C 6.652097 7.247077 1.368373 8.007705 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745805 1.475049 9.258107 9.116972 25 C 4.534247 4.153600 7.384458 5.130806 4.785969 26 C 9.125755 9.106614 2.508055 10.487241 10.473687 27 C 8.099198 7.516200 2.484381 9.395353 8.888534 28 C 10.321733 10.101010 3.778912 11.674632 11.479449 29 C 9.422686 8.687730 3.763801 10.700487 10.047366 30 C 10.454062 9.913444 4.266664 11.770852 11.286151 31 C 11.808058 11.139150 5.704594 13.109399 12.500486 32 H 2.765945 3.846525 4.315012 3.985862 4.811416 33 H 4.123113 4.471007 3.659644 5.449165 5.722611 34 H 2.942030 4.210157 4.680625 4.229901 5.209971 35 H 4.551626 3.774520 4.071402 5.567812 4.933609 36 H 3.381427 2.958688 5.335338 4.156499 3.803198 37 H 4.574518 4.589586 4.290079 5.532194 5.540497 38 H 3.962719 2.851588 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148359 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335482 4.693736 7.094886 3.997507 5.204980 43 H 7.567639 8.282153 2.213683 8.914736 9.544904 44 H 5.408498 4.672905 8.125105 5.877466 5.188540 45 H 9.249199 9.498277 2.735441 10.614039 10.840229 46 H 7.330497 6.551092 2.673395 8.581729 7.912432 47 H 11.257768 11.134423 4.655195 12.619607 12.511549 48 H 9.761869 8.771609 4.633866 10.983987 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756587 8.826066 0.000000 24 C 7.934313 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217841 8.162777 0.000000 26 C 9.018172 3.022595 11.072159 1.401365 9.328229 27 C 8.099961 3.766754 9.714103 1.400856 7.980322 28 C 10.094450 4.404392 12.174932 2.421961 10.202336 29 C 9.280734 4.948087 10.948936 2.422024 8.981713 30 C 10.212169 5.203035 12.118496 2.791753 10.044065 31 C 11.474494 6.616787 13.395522 4.229700 11.162993 32 H 4.769772 4.230505 4.838549 5.697218 5.924847 33 H 3.245749 3.817190 6.102059 4.692261 3.888669 34 H 2.642763 4.444632 5.188137 5.971784 4.134688 35 H 6.321315 4.869947 5.694311 4.863361 6.510839 36 H 5.984567 5.798470 4.302640 6.375295 6.461715 37 H 6.875159 4.677859 5.930699 5.330843 7.535786 38 H 3.770888 5.622246 5.057094 5.622966 3.251048 39 H 4.680602 7.217167 3.372270 7.354247 4.238204 40 H 4.581327 8.524378 2.163054 9.986765 5.829427 41 H 5.641963 9.388801 2.141532 9.781216 5.300245 42 H 1.081185 6.861768 4.882253 8.273492 3.152428 43 H 7.557386 1.079922 9.796672 2.941689 8.488266 44 H 3.135850 8.551615 5.751299 8.774866 1.080504 45 H 9.162812 2.726979 11.317247 2.161991 9.694784 46 H 7.454569 4.031062 8.803279 2.146684 7.218557 47 H 10.968926 5.068211 13.169584 3.406310 11.139126 48 H 9.609879 5.890334 11.100705 3.406705 9.085842 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152499 8.075691 7.531516 8.391744 33 H 5.792490 4.971263 6.891877 6.215562 7.072679 34 H 7.002675 6.439325 8.235027 7.760587 8.567883 35 H 6.183731 4.662323 7.124155 5.845667 6.978161 36 H 7.651035 6.349316 8.708663 7.584841 8.678716 37 H 6.461477 5.534640 7.555098 6.775376 7.690729 38 H 6.961893 5.267008 7.824640 6.356935 7.560502 39 H 8.745052 6.945525 9.631518 8.025125 9.310912 40 H 11.157686 10.230725 12.393444 11.562693 12.577940 41 H 11.162470 9.422375 12.094533 10.502169 11.793663 42 H 9.287589 8.600507 10.443490 9.835976 10.691526 43 H 2.916134 4.304237 4.246811 5.302416 5.276919 44 H 9.947030 8.448418 10.720320 9.340851 10.442114 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398295 3.329253 0.000000 34 H 9.946567 2.562211 1.782545 0.000000 35 H 8.226745 3.061651 4.269411 4.699611 0.000000 36 H 9.963279 2.502438 4.747914 4.521917 1.777485 37 H 9.003332 2.488116 4.909122 4.831506 1.774753 38 H 8.740961 4.038715 2.567894 3.507068 3.450581 39 H 10.467901 4.300906 4.513772 4.670743 3.444593 40 H 13.942980 4.520700 6.127514 4.696284 6.453968 41 H 12.943882 5.785603 6.577217 6.217407 5.484797 42 H 12.000551 4.678434 3.636498 2.534680 6.707159 43 H 6.618989 5.166602 4.632102 5.206474 5.932544 44 H 11.472927 6.864987 4.778286 5.186482 7.124800 45 H 4.587357 6.825838 5.997049 7.006737 6.639162 46 H 4.600729 5.592522 4.467639 5.939420 3.821929 47 H 2.674336 8.951079 7.786612 9.075123 8.138881 48 H 2.673181 8.067932 6.701193 8.300456 6.074056 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095286 4.632516 2.390032 0.000000 40 H 4.975802 6.201101 5.988403 4.955787 0.000000 41 H 4.460379 6.230058 4.724910 2.501820 4.297649 42 H 6.205299 6.991504 4.582174 5.346288 4.212404 43 H 6.842732 5.655002 6.600570 8.272126 9.365269 44 H 7.148478 8.296887 3.768106 4.599093 6.604736 45 H 7.950795 6.661196 7.482005 9.248873 11.196668 46 H 5.533198 4.945300 4.345682 5.923619 9.468728 47 H 9.688956 8.460627 8.858922 10.691129 13.301301 48 H 7.840310 7.199104 6.449406 8.003741 11.902745 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431176 7.512998 0.000000 44 H 5.503110 4.168857 9.340955 0.000000 45 H 11.600624 9.310472 2.267122 10.392890 0.000000 46 H 8.400487 8.022455 4.774029 7.655041 4.295394 47 H 13.147671 11.271180 4.702804 11.667606 2.461275 48 H 10.446553 10.255626 6.322288 9.330475 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733076021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000000 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000819 -0.000003182 -0.000001985 2 9 0.000000531 -0.000002422 -0.000000157 3 9 -0.000000306 0.000001264 0.000000594 4 8 -0.000000310 0.000001492 0.000000687 5 7 0.000000253 -0.000001053 0.000002980 6 7 0.000000250 -0.000000154 -0.000001611 7 7 -0.000000576 0.000000186 0.000004141 8 7 -0.000000430 -0.000001224 0.000005195 9 7 -0.000000434 0.000002730 -0.000001137 10 6 -0.000000150 0.000000075 0.000000248 11 6 0.000000249 -0.000000476 -0.000001608 12 6 0.000000122 -0.000001412 0.000001516 13 6 -0.000000048 0.000000315 0.000000450 14 6 -0.000000045 0.000001064 -0.000002699 15 6 0.000000062 -0.000001168 -0.000001561 16 6 0.000000242 -0.000000858 0.000000058 17 6 -0.000000415 0.000001927 0.000000678 18 6 0.000000686 -0.000001189 -0.000001502 19 6 0.000000101 -0.000000627 0.000000255 20 6 -0.000000462 0.000002277 0.000000705 21 6 0.000000300 -0.000002114 0.000003959 22 6 0.000000585 -0.000002635 -0.000002160 23 6 -0.000000263 0.000000982 0.000000556 24 6 0.000000102 -0.000000310 -0.000001561 25 6 0.000000086 0.000000142 0.000005146 26 6 0.000000166 -0.000001163 -0.000002036 27 6 -0.000000158 0.000001326 -0.000000898 28 6 0.000000238 -0.000000390 -0.000001870 29 6 -0.000000469 0.000002163 -0.000000991 30 6 -0.000000143 0.000001271 -0.000001333 31 6 -0.000000410 0.000002115 -0.000001116 32 1 0.000000393 -0.000001422 -0.000001921 33 1 0.000000154 -0.000001439 0.000001557 34 1 0.000000493 -0.000002596 0.000001066 35 1 -0.000000257 0.000001996 -0.000002423 36 1 -0.000000141 0.000001479 -0.000002699 37 1 0.000000119 0.000000646 -0.000004025 38 1 -0.000000417 0.000001496 0.000001884 39 1 -0.000000681 0.000002916 0.000000799 40 1 0.000000310 -0.000001609 0.000000049 41 1 -0.000000762 0.000003482 0.000000981 42 1 0.000000404 -0.000003170 0.000003488 43 1 0.000000856 -0.000003737 -0.000002070 44 1 -0.000000647 0.000001065 0.000006212 45 1 0.000000650 -0.000002425 -0.000002420 46 1 -0.000000343 0.000001998 -0.000000756 47 1 0.000000343 -0.000001035 -0.000002166 48 1 -0.000000649 0.000003405 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001711 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 0.000000080 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= -4.00D-11 DEPred=-7.41D-12 R= 5.40D+00 Trust test= 5.40D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.15872306D-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: 0.19331 0.80669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 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1.98878 -0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 A44 2.09234 -0.00000 -0.00000 0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 0.00000 0.00000 2.00345 A46 2.07639 -0.00000 0.00000 -0.00000 0.00000 2.07639 A47 2.20333 0.00000 -0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 0.00000 2.11466 A50 2.12638 0.00000 -0.00000 0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 0.00000 -0.00000 -0.00000 1.30089 D8 3.02895 -0.00000 -0.00000 0.00000 0.00000 3.02895 D9 0.01402 0.00000 0.00000 -0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 0.00000 0.00000 -1.01990 D11 1.05744 -0.00000 -0.00000 0.00000 0.00000 1.05744 D12 3.12680 0.00000 -0.00000 0.00000 0.00000 3.12680 D13 1.96644 -0.00000 -0.00001 0.00001 0.00000 1.96644 D14 -2.23941 -0.00000 -0.00001 0.00001 0.00000 -2.23941 D15 -0.17005 -0.00000 -0.00001 0.00001 0.00000 -0.17005 D16 -0.01984 0.00000 -0.00000 0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 -0.00000 0.00000 -0.00000 3.12892 D18 -3.01906 0.00000 0.00001 -0.00001 0.00000 -3.01906 D19 0.12970 0.00000 0.00001 -0.00001 0.00000 0.12971 D20 -0.00439 0.00000 0.00000 -0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 -0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 -0.00000 0.00000 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0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85339 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 -0.00000 0.00000 0.00000 -0.83209 D46 -2.91252 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 -0.00000 0.00000 0.00000 0.00000 1.25940 D48 -3.04262 -0.00000 -0.00000 0.00000 0.00000 -3.04262 D49 0.10022 -0.00000 -0.00000 0.00000 0.00000 0.10022 D50 1.18224 0.00000 -0.00000 0.00000 0.00000 1.18225 D51 -1.95810 0.00000 -0.00000 0.00000 0.00000 -1.95809 D52 -0.93657 -0.00000 -0.00000 0.00000 0.00000 -0.93657 D53 2.20628 -0.00000 -0.00000 0.00000 0.00000 2.20628 D54 1.10613 0.00000 -0.00000 0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 -0.00000 0.00000 -0.00000 -0.99501 D56 -3.08734 0.00000 -0.00000 0.00000 -0.00000 -3.08734 D57 -1.06298 -0.00000 -0.00000 0.00000 -0.00000 -1.06298 D58 3.11906 -0.00000 -0.00000 0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 -0.00000 0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 -0.00000 0.00000 -0.00000 -3.12884 D61 1.05321 -0.00000 -0.00000 0.00000 -0.00000 1.05321 D62 -1.03912 0.00000 -0.00000 0.00000 -0.00000 -1.03913 D63 1.86192 0.00000 -0.00000 0.00000 -0.00000 1.86192 D64 -1.28297 0.00000 -0.00000 -0.00000 -0.00000 -1.28297 D65 -2.25665 0.00000 -0.00000 0.00000 -0.00000 -2.25665 D66 0.88164 -0.00000 -0.00000 -0.00000 -0.00000 0.88163 D67 -0.17297 0.00000 -0.00000 0.00000 -0.00000 -0.17297 D68 2.96532 -0.00000 -0.00000 -0.00000 -0.00000 2.96532 D69 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 -0.00000 0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D73 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D76 -3.13276 0.00000 -0.00000 0.00000 0.00000 -3.13276 D77 3.13596 0.00000 -0.00000 0.00000 0.00000 3.13596 D78 -0.00400 0.00000 -0.00000 0.00000 -0.00000 -0.00400 D79 0.00300 -0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95708 0.00000 0.00002 0.00000 0.00002 -2.95706 D90 0.18458 0.00000 0.00002 0.00000 0.00002 0.18460 D91 0.19267 0.00000 0.00003 0.00000 0.00003 0.19270 D92 -2.94885 0.00000 0.00002 0.00000 0.00003 -2.94882 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 -0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12056 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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=-2.326766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550706 2.613052 2 9 0 -3.555456 -0.924273 1.740459 3 9 0 -6.938803 -0.986714 -1.491121 4 8 0 -0.783506 0.306800 -1.221878 5 7 0 -2.203777 2.004652 0.784468 6 7 0 1.569203 -1.036959 0.238669 7 7 0 -1.994663 2.742599 -0.325331 8 7 0 -3.829715 3.466299 0.764788 9 7 0 8.696814 0.780424 -1.731136 10 6 0 -1.506663 -0.179503 -0.116719 11 6 0 -0.867568 -1.537872 0.290951 12 6 0 -1.387732 0.834064 1.046894 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783456 -2.491138 -0.903799 15 6 0 0.498719 -1.349545 0.899595 16 6 0 -3.934628 -0.764327 0.453204 17 6 0 -3.420331 -0.237602 -1.803041 18 6 0 2.669096 -0.932664 1.066652 19 6 0 -5.270064 -0.968421 0.152999 20 6 0 -4.752103 -0.433380 -2.158056 21 6 0 -3.306598 2.438592 1.412916 22 6 0 2.416190 -1.173743 2.389666 23 6 0 -5.651867 -0.795520 -1.168823 24 6 0 3.973881 -0.574162 0.479470 25 6 0 -2.993490 3.608019 -0.292611 26 6 0 5.158067 -0.666430 1.223118 27 6 0 4.034246 -0.131956 -0.848389 28 6 0 6.375320 -0.316891 0.660569 29 6 0 5.247055 0.218591 -1.422311 30 6 0 6.420953 0.127798 -0.666381 31 6 0 7.681613 0.489288 -1.256087 32 1 0 -1.519500 -1.969442 1.057610 33 1 0 -0.343399 1.144273 1.131719 34 1 0 -1.718778 0.407365 1.993558 35 1 0 -0.125091 -2.073254 -1.666091 36 1 0 -1.773500 -2.650979 -1.336796 37 1 0 -0.383539 -3.455392 -0.583202 38 1 0 -1.026490 1.241679 -1.341736 39 1 0 -2.695115 0.039241 -2.559144 40 1 0 -5.980299 -1.248880 0.920530 41 1 0 -5.093708 -0.310255 -3.178583 42 1 0 -3.674653 1.985539 2.322992 43 1 0 3.095483 -1.143394 3.228637 44 1 0 -3.115051 4.364796 -1.054189 45 1 0 5.135341 -1.025024 2.246371 46 1 0 3.117376 -0.064751 -1.421885 47 1 0 7.289536 -0.391491 1.238422 48 1 0 5.290716 0.562985 -2.449434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975470 3.364455 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682215 3.078007 4.876953 7 N 5.885804 4.488820 6.301695 2.864230 1.349055 8 N 7.044986 4.506026 5.880891 4.817537 2.186429 9 N 9.345260 12.848194 15.736991 9.505794 11.253883 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569781 2.876075 6.369549 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138980 6.363689 2.815960 5.007962 15 C 1.744572 4.162240 7.820735 2.981313 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754445 3.633581 18 C 2.535022 6.260922 9.942678 4.323668 5.696696 19 C 6.536529 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820160 3.387931 5.775731 4.225242 1.341441 22 C 1.715290 6.012010 10.129728 5.047109 5.832919 23 C 7.480433 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642224 11.096851 5.128685 6.701251 25 C 7.009108 4.999084 6.173613 4.079904 2.086752 26 C 4.698521 8.732675 12.401772 6.498267 7.843713 27 C 4.972870 8.058131 11.025040 4.852085 6.792955 28 C 6.073786 10.007767 13.503492 7.428417 8.888522 29 C 6.290299 9.423028 12.245514 6.034535 7.973379 30 C 6.755977 10.316418 13.431509 7.228060 8.945028 31 C 8.189678 11.715339 14.696611 8.467154 10.206916 32 H 2.789425 2.388258 6.068824 3.304396 4.041814 33 H 3.266485 3.868689 7.410786 2.536627 2.078904 34 H 3.217346 2.282697 6.429238 3.350206 2.061176 35 H 4.400414 4.969120 6.902018 2.509082 5.191868 36 H 4.818656 3.953022 5.428992 3.121178 5.134180 37 H 3.891857 4.676219 7.063298 3.836922 5.915731 38 H 5.159603 4.537284 6.320087 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348216 3.909476 40 H 6.953983 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423677 42 H 5.677668 2.969942 5.834074 4.872679 2.128590 43 H 2.451438 6.818920 11.089975 6.079202 6.630709 44 H 7.964979 5.998188 6.591710 4.683113 3.127517 45 H 4.424201 8.706094 12.639434 6.988223 8.073336 46 H 4.904724 7.434102 10.098591 3.923637 6.120873 47 H 6.774718 10.869672 14.500012 8.468453 9.801560 48 H 7.116437 9.900601 12.364508 6.202313 8.288784 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614844 10.960570 13.052107 0.000000 10 C 3.212862 2.969905 4.411971 10.374909 0.000000 11 C 2.488273 4.469069 5.834429 10.046927 1.555572 12 C 3.591297 2.427730 3.601601 10.460324 1.547726 13 C 4.647680 3.294076 4.151071 11.797862 1.531821 14 C 2.992470 5.403115 6.896009 10.062958 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082659 4.243381 12.911659 2.561610 17 C 5.450046 3.619082 4.525509 12.160047 2.551310 18 C 1.380651 6.098838 7.853441 6.862628 4.405064 19 C 6.840147 4.972798 4.702726 14.201483 3.854650 20 C 6.787305 4.587940 4.959971 13.510328 3.842446 21 C 6.101782 2.198885 1.322839 12.518645 3.526183 22 C 2.315790 6.493425 7.948682 7.761830 4.760174 23 C 7.360923 5.157994 5.022170 14.445915 4.320777 24 C 2.460618 6.875473 8.792204 5.387743 5.526985 25 C 6.532706 1.321998 1.355525 12.113127 4.072703 26 C 3.739837 8.073458 9.903017 4.831535 6.815489 27 C 2.842035 6.699582 8.797253 4.832310 5.589210 28 C 4.878038 8.965997 10.884215 3.509087 7.921408 29 C 4.226329 7.747029 9.885280 3.508827 6.890265 30 C 5.071021 8.819076 10.875203 2.595990 7.952589 31 C 6.474973 9.978679 12.060564 1.158044 9.282772 32 H 3.328705 4.933724 5.913553 10.941295 2.140817 33 H 3.035351 2.721087 4.204860 9.489666 2.159667 34 H 3.997065 3.302526 3.914461 11.067840 2.200608 35 H 2.751845 5.337169 7.093663 9.272201 2.809909 36 H 4.032470 5.492054 6.787177 11.025312 2.769113 37 H 3.215197 6.409158 7.848759 10.085271 3.494348 38 H 3.798354 2.055042 4.152643 9.742023 1.936747 39 H 5.212521 3.576129 4.907196 11.446003 2.725015 40 H 7.583194 5.776623 5.184803 15.052145 4.715175 41 H 7.523303 5.202407 5.604482 13.909104 4.717944 42 H 6.401400 3.226317 2.155155 13.074458 3.916602 43 H 3.358685 7.324016 8.676300 7.724981 5.770636 44 H 7.265857 2.101910 2.150981 12.362287 4.910846 45 H 4.092475 8.464373 10.136040 5.635982 7.100375 46 H 2.469710 5.934356 8.093943 5.651556 4.806075 47 H 5.842803 9.922913 11.778990 3.488852 8.902498 48 H 4.861623 7.895522 10.096668 3.487799 7.224763 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424881 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854394 5.829367 20 C 4.723045 4.816339 2.436794 4.643026 6.144894 21 C 4.797910 2.527950 3.431167 6.002970 5.393878 22 C 3.914111 4.506012 6.162182 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572429 7.019641 5.312296 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180155 26 C 6.159272 6.717888 8.317086 6.569249 4.720259 27 C 5.225177 5.824357 7.024710 5.364612 4.127702 28 C 7.354376 7.857411 9.422430 7.643472 5.971428 29 C 6.588554 7.106066 8.298938 6.631632 5.513347 30 C 7.537472 8.025564 9.413559 7.669335 6.301404 31 C 8.921390 9.363525 10.722139 8.981338 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897610 4.203669 3.033279 35 H 2.160537 4.172175 3.510135 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735004 3.917207 2.133553 3.577349 4.908378 40 H 5.159448 5.044433 3.426071 5.646111 6.479834 41 H 5.604013 5.735711 3.423558 5.339397 6.999064 42 H 4.941998 2.860827 3.752121 6.229915 5.528642 43 H 4.948877 5.363725 7.158860 5.825771 3.494298 44 H 6.457714 4.456933 4.797648 7.243119 7.037776 45 H 6.334162 6.888065 8.583629 6.863324 4.839152 46 H 4.580793 5.215240 6.173503 4.623013 3.727912 47 H 8.291577 8.765480 10.410268 8.612249 6.866431 48 H 7.060295 7.543173 8.550202 6.972246 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402081 4.185371 6.869803 4.129204 4.805159 22 C 6.652098 7.247077 1.368373 8.007705 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745805 1.475049 9.258107 9.116971 25 C 4.534246 4.153600 7.384462 5.130805 4.785971 26 C 9.125758 9.106615 2.508055 10.487244 10.473687 27 C 8.099197 7.516198 2.484381 9.395352 8.888533 28 C 10.321736 10.101011 3.778912 11.674635 11.479450 29 C 9.422685 8.687729 3.763800 10.700486 10.047365 30 C 10.454063 9.913445 4.266663 11.770853 11.286151 31 C 11.808060 11.139150 5.704593 13.109400 12.500486 32 H 2.765945 3.846524 4.315012 3.985862 4.811415 33 H 4.123113 4.471007 3.659648 5.449165 5.722612 34 H 2.942031 4.210158 4.680628 4.229903 5.209973 35 H 4.551624 3.774517 4.071402 5.567809 4.933605 36 H 3.381425 2.958686 5.335338 4.156496 3.803195 37 H 4.574517 4.589584 4.290077 5.532192 5.540494 38 H 3.962719 2.851588 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335484 4.693739 7.094889 3.997510 5.204984 43 H 7.567640 8.282153 2.213682 8.914737 9.544903 44 H 5.408496 4.672905 8.125109 5.877464 5.188541 45 H 9.249203 9.498278 2.735440 10.614041 10.840230 46 H 7.330492 6.551088 2.673395 8.581726 7.912429 47 H 11.257773 11.134425 4.655195 12.619610 12.511551 48 H 9.761866 8.771607 4.633866 10.983985 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756590 8.826066 0.000000 24 C 7.934317 2.536680 9.768362 0.000000 25 C 2.091511 7.702239 5.217842 8.162782 0.000000 26 C 9.018190 3.022596 11.072160 1.401365 9.328249 27 C 8.099951 3.766752 9.714102 1.400856 7.980312 28 C 10.094466 4.404393 12.174933 2.421961 10.202356 29 C 9.280727 4.948085 10.948935 2.422024 8.981705 30 C 10.212174 5.203034 12.118497 2.791753 10.044072 31 C 11.474500 6.616786 13.395523 4.229699 11.163001 32 H 4.769772 4.230505 4.838549 5.697218 5.924847 33 H 3.245749 3.817192 6.102059 4.692265 3.888669 34 H 2.642764 4.444634 5.188138 5.971787 4.134688 35 H 6.321315 4.869948 5.694307 4.863361 6.510839 36 H 5.984567 5.798470 4.302636 6.375295 6.461715 37 H 6.875159 4.677858 5.930696 5.330841 7.535785 38 H 3.770888 5.622247 5.057094 5.622969 3.251049 39 H 4.680605 7.217166 3.372270 7.354247 4.238205 40 H 4.581329 8.524379 2.163054 9.986766 5.829426 41 H 5.641966 9.388800 2.141532 9.781215 5.300247 42 H 1.081185 6.861769 4.882257 8.273495 3.152428 43 H 7.557387 1.079922 9.796673 2.941688 8.488268 44 H 3.135850 8.551618 5.751298 8.774872 1.080504 45 H 9.162840 2.726982 11.317248 2.161991 9.694814 46 H 7.454546 4.031059 8.803277 2.146684 7.218530 47 H 10.968951 5.068213 13.169586 3.406310 11.139155 48 H 9.609862 5.890331 11.100703 3.406705 9.085823 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152502 8.075689 7.531518 8.391744 33 H 5.792506 4.971253 6.891891 6.215555 7.072683 34 H 7.002686 6.439318 8.235037 7.760582 8.567886 35 H 6.183724 4.662334 7.124149 5.845676 6.978162 36 H 7.651027 6.349325 8.708657 7.584849 8.678717 37 H 6.461463 5.534652 7.555086 6.775385 7.690727 38 H 6.961904 5.267002 7.824650 6.356930 7.560506 39 H 8.745053 6.945523 9.631520 8.025124 9.310913 40 H 11.157688 10.230724 12.393446 11.562692 12.577941 41 H 11.162469 9.422374 12.094533 10.502168 11.793662 42 H 9.287605 8.600498 10.443505 9.835968 10.691531 43 H 2.916137 4.304233 4.246812 5.302412 5.276917 44 H 9.947052 8.448407 10.720342 9.340842 10.442123 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398299 3.329253 0.000000 34 H 9.946570 2.562210 1.782545 0.000000 35 H 8.226746 3.061651 4.269412 4.699611 0.000000 36 H 9.963280 2.502437 4.747915 4.521917 1.777485 37 H 9.003329 2.488116 4.909122 4.831507 1.774753 38 H 8.740965 4.038715 2.567894 3.507069 3.450581 39 H 10.467902 4.300905 4.513772 4.670744 3.444590 40 H 13.942981 4.520700 6.127514 4.696286 6.453965 41 H 12.943882 5.785602 6.577218 6.217409 5.484793 42 H 12.000556 4.678434 3.636498 2.534680 6.707159 43 H 6.618987 5.166602 4.632104 5.206475 5.932545 44 H 11.472937 6.864986 4.778286 5.186482 7.124799 45 H 4.587358 6.825833 5.997074 7.006755 6.639148 46 H 4.600729 5.592527 4.467616 5.939405 3.821951 47 H 2.674336 8.951075 7.786633 9.075138 8.138871 48 H 2.673181 8.067936 6.701179 8.300446 6.074071 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095286 4.632514 2.390032 0.000000 40 H 4.975798 6.201099 5.988403 4.955787 0.000000 41 H 4.460375 6.230054 4.724910 2.501819 4.297649 42 H 6.205299 6.991504 4.582175 5.346291 4.212407 43 H 6.842732 5.655001 6.600571 8.272125 9.365271 44 H 7.148477 8.296886 3.768106 4.599094 6.604735 45 H 7.950780 6.661172 7.482020 9.248875 11.196671 46 H 5.533216 4.945325 4.345665 5.923615 9.468725 47 H 9.688946 8.460608 8.858936 10.691132 13.301305 48 H 7.840323 7.199121 6.449396 8.003739 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127945 0.000000 43 H 10.431175 7.512999 0.000000 44 H 5.503111 4.168857 9.340957 0.000000 45 H 11.600623 9.310498 2.267131 10.392922 0.000000 46 H 8.400485 8.022434 4.774023 7.655013 4.295394 47 H 13.147672 11.271203 4.702807 11.667637 2.461276 48 H 10.446552 10.255611 6.322283 9.330455 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731912712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1340. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1340. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3361 2950. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000753 -0.000003173 -0.000001969 2 9 0.000000531 -0.000002429 -0.000000135 3 9 -0.000000288 0.000001290 0.000000613 4 8 -0.000000297 0.000001426 0.000000671 5 7 0.000000091 -0.000001259 0.000003182 6 7 0.000000110 -0.000000161 -0.000001501 7 7 -0.000000253 0.000000293 0.000003864 8 7 -0.000000006 -0.000001315 0.000005255 9 7 -0.000000520 0.000002746 -0.000001083 10 6 -0.000000033 0.000000030 0.000000236 11 6 0.000000212 -0.000000429 -0.000001553 12 6 0.000000208 -0.000001489 0.000001446 13 6 -0.000000045 0.000000365 0.000000416 14 6 -0.000000030 0.000001038 -0.000002729 15 6 0.000000352 -0.000001114 -0.000001699 16 6 0.000000126 -0.000000878 0.000000156 17 6 -0.000000460 0.000001922 0.000000592 18 6 0.000000361 -0.000001133 -0.000001717 19 6 0.000000093 -0.000000608 0.000000202 20 6 -0.000000519 0.000002260 0.000000747 21 6 0.000000038 -0.000001860 0.000003865 22 6 0.000000659 -0.000002758 -0.000001966 23 6 -0.000000219 0.000000976 0.000000538 24 6 0.000000138 -0.000000313 -0.000001571 25 6 -0.000000419 0.000000138 0.000005328 26 6 0.000000358 -0.000001079 -0.000001970 27 6 -0.000000181 0.000001280 -0.000001071 28 6 0.000000166 -0.000000309 -0.000001836 29 6 -0.000000383 0.000002058 -0.000000951 30 6 -0.000000220 0.000001269 -0.000001320 31 6 -0.000000270 0.000002115 -0.000001201 32 1 0.000000382 -0.000001432 -0.000001906 33 1 0.000000197 -0.000001427 0.000001575 34 1 0.000000456 -0.000002593 0.000001055 35 1 -0.000000259 0.000002000 -0.000002403 36 1 -0.000000139 0.000001476 -0.000002702 37 1 0.000000112 0.000000660 -0.000004029 38 1 -0.000000440 0.000001540 0.000001895 39 1 -0.000000639 0.000002919 0.000000814 40 1 0.000000324 -0.000001600 0.000000054 41 1 -0.000000754 0.000003488 0.000000989 42 1 0.000000437 -0.000003161 0.000003445 43 1 0.000000886 -0.000003742 -0.000002042 44 1 -0.000000581 0.000001016 0.000006227 45 1 0.000000623 -0.000002335 -0.000002379 46 1 -0.000000337 0.000001902 -0.000000760 47 1 0.000000325 -0.000000936 -0.000002140 48 1 -0.000000645 0.000003322 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000073 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= 6.50D-11 DEPred=-2.33D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.52595851D-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: 0.40854 0.59146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 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1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 -0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.870344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550703 2.613053 2 9 0 -3.555455 -0.924283 1.740456 3 9 0 -6.938800 -0.986710 -1.491127 4 8 0 -0.783503 0.306806 -1.221872 5 7 0 -2.203780 2.004651 0.784475 6 7 0 1.569204 -1.036958 0.238670 7 7 0 -1.994661 2.742603 -0.325320 8 7 0 -3.829728 3.466287 0.764783 9 7 0 8.696815 0.780415 -1.731143 10 6 0 -1.506663 -0.179500 -0.116715 11 6 0 -0.867567 -1.537870 0.290952 12 6 0 -1.387734 0.834063 1.046901 13 6 0 -2.976276 -0.397514 -0.489787 14 6 0 -0.783456 -2.491134 -0.903799 15 6 0 0.498720 -1.349544 0.899596 16 6 0 -3.934627 -0.764331 0.453202 17 6 0 -3.420329 -0.237592 -1.803040 18 6 0 2.669098 -0.932663 1.066652 19 6 0 -5.270063 -0.968425 0.152995 20 6 0 -4.752101 -0.433370 -2.158057 21 6 0 -3.306611 2.438582 1.412913 22 6 0 2.416192 -1.173740 2.389666 23 6 0 -5.651865 -0.795517 -1.168826 24 6 0 3.973883 -0.574163 0.479469 25 6 0 -2.993493 3.608017 -0.292607 26 6 0 5.158067 -0.666416 1.223121 27 6 0 4.034249 -0.131974 -0.848396 28 6 0 6.375320 -0.316879 0.660571 29 6 0 5.247058 0.218571 -1.422319 30 6 0 6.420955 0.127793 -0.666386 31 6 0 7.681615 0.489280 -1.256093 32 1 0 -1.519499 -1.969440 1.057612 33 1 0 -0.343402 1.144273 1.131728 34 1 0 -1.718783 0.407363 1.993563 35 1 0 -0.125092 -2.073249 -1.666092 36 1 0 -1.773500 -2.650976 -1.336795 37 1 0 -0.383537 -3.455388 -0.583204 38 1 0 -1.026487 1.241686 -1.341726 39 1 0 -2.695113 0.039257 -2.559141 40 1 0 -5.980298 -1.248890 0.920524 41 1 0 -5.093705 -0.310239 -3.178583 42 1 0 -3.674672 1.985523 2.322984 43 1 0 3.095484 -1.143392 3.228637 44 1 0 -3.115052 4.364795 -1.054184 45 1 0 5.135341 -1.024996 2.246379 46 1 0 3.117380 -0.064780 -1.421895 47 1 0 7.289535 -0.391467 1.238428 48 1 0 5.290720 0.562952 -2.449447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531297 4.239656 6.295503 0.000000 5 N 4.975469 3.364459 6.045413 2.987522 0.000000 6 N 2.561247 5.341366 8.682215 3.078005 4.876956 7 N 5.885800 4.488827 6.301698 2.864230 1.349055 8 N 7.044987 4.506026 5.880871 4.817531 2.186430 9 N 9.345260 12.848196 15.736989 9.505793 11.253892 10 C 3.802590 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114851 6.351335 2.387160 3.818179 12 C 3.569779 2.876077 6.369547 2.406330 1.450887 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138972 6.363687 2.815962 5.007962 15 C 1.744572 4.162239 7.820736 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282200 17 C 6.219567 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260922 9.942679 4.323665 5.696699 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144161 4.593079 21 C 5.820162 3.387930 5.775714 4.225237 1.341441 22 C 1.715290 6.012011 10.129729 5.047105 5.832920 23 C 7.480435 3.588236 1.340386 4.991881 4.852382 24 C 3.981069 7.642225 11.096851 5.128683 6.701256 25 C 7.009106 4.999089 6.173606 4.079899 2.086752 26 C 4.698521 8.732675 12.401771 6.498262 7.843711 27 C 4.972871 8.058134 11.025039 4.852087 6.792970 28 C 6.073786 10.007767 13.503491 7.428413 8.888522 29 C 6.290300 9.423031 12.245513 6.034537 7.973394 30 C 6.755977 10.316420 13.431507 7.228059 8.945035 31 C 8.189678 11.715341 14.696609 8.467154 10.206924 32 H 2.789425 2.388253 6.068827 3.304396 4.041813 33 H 3.266481 3.868690 7.410785 2.536626 2.078904 34 H 3.217347 2.282698 6.429237 3.350206 2.061176 35 H 4.400416 4.969113 6.902014 2.509084 5.191868 36 H 4.818656 3.953012 5.428989 3.121182 5.134179 37 H 3.891859 4.676212 7.063297 3.836923 5.915730 38 H 5.159598 4.537285 6.320089 0.973348 2.547326 39 H 6.418900 4.489447 4.494679 2.348217 3.909470 40 H 6.953984 2.580217 2.608357 5.832385 4.986594 41 H 8.325988 5.190396 2.590270 4.773604 5.423671 42 H 5.677673 2.969937 5.834050 4.872673 2.128590 43 H 2.451438 6.818921 11.089977 6.079198 6.630710 44 H 7.964976 5.998193 6.591705 4.683109 3.127517 45 H 4.424201 8.706092 12.639434 6.988217 8.073328 46 H 4.904725 7.434107 10.098590 3.923644 6.120895 47 H 6.774718 10.869671 14.500010 8.468448 9.801555 48 H 7.116437 9.900605 12.364506 6.202318 8.288805 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960574 13.052121 0.000000 10 C 3.212863 2.969906 4.411965 10.374911 0.000000 11 C 2.488273 4.469070 5.834424 10.046926 1.555573 12 C 3.591301 2.427730 3.601601 10.460332 1.547726 13 C 4.647680 3.294079 4.151059 11.797862 1.531821 14 C 2.992469 5.403116 6.896000 10.062955 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082665 4.243373 12.911659 2.561610 17 C 5.450046 3.619081 4.525489 12.160045 2.551310 18 C 1.380651 6.098837 7.853447 6.862628 4.405064 19 C 6.840147 4.972803 4.702715 14.201482 3.854650 20 C 6.787305 4.587941 4.959949 13.510325 3.842446 21 C 6.101786 2.198885 1.322839 12.518660 3.526178 22 C 2.315790 6.493421 7.948687 7.761831 4.760173 23 C 7.360922 5.157997 5.022151 14.445913 4.320777 24 C 2.460618 6.875474 8.792212 5.387743 5.526986 25 C 6.532707 1.321998 1.355526 12.113135 4.072700 26 C 3.739837 8.073450 9.903018 4.831536 6.815488 27 C 2.842033 6.699594 8.797270 4.832310 5.589214 28 C 4.878039 8.965991 10.884219 3.509087 7.921408 29 C 4.226328 7.747040 9.885298 3.508827 6.890269 30 C 5.071021 8.819079 10.875215 2.595990 7.952590 31 C 6.474973 9.978683 12.060577 1.158044 9.282774 32 H 3.328705 4.933724 5.913548 10.941295 2.140817 33 H 3.035356 2.721085 4.204862 9.489676 2.159667 34 H 3.997071 3.302526 3.914462 11.067849 2.200609 35 H 2.751846 5.337170 7.093655 9.272200 2.809909 36 H 4.032470 5.492057 6.787166 11.025310 2.769114 37 H 3.215195 6.409159 7.848751 10.085267 3.494348 38 H 3.798353 2.055041 4.152637 9.742023 1.936748 39 H 5.212522 3.576125 4.907175 11.446001 2.725016 40 H 7.583193 5.776629 5.184795 15.052145 4.715175 41 H 7.523303 5.202406 5.604456 13.909100 4.717944 42 H 6.401406 3.226317 2.155155 13.074476 3.916596 43 H 3.358684 7.324012 8.676306 7.724983 5.770635 44 H 7.265856 2.101910 2.150981 12.362292 4.910843 45 H 4.092477 8.464358 10.136035 5.635982 7.100372 46 H 2.469707 5.934378 8.093968 5.651556 4.806082 47 H 5.842804 9.922902 11.778990 3.488853 8.902496 48 H 4.861621 7.895541 10.096693 3.487798 7.224769 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167261 3.064964 1.393635 3.840987 4.494030 17 C 3.548537 3.660880 1.395490 3.583320 4.888723 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829367 20 C 4.723047 4.816337 2.436794 4.643027 6.144895 21 C 4.797906 2.527950 3.431156 6.002963 5.393879 22 C 3.914111 4.506013 6.162182 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162051 6.512681 24 C 4.940031 5.572434 7.019641 5.312295 3.585314 25 C 5.598237 3.473839 4.010419 6.515940 6.180154 26 C 6.159273 6.717887 8.317085 6.569253 4.720259 27 C 5.225176 5.824369 7.024712 5.364605 4.127701 28 C 7.354376 7.857413 9.422429 7.643475 5.971428 29 C 6.588553 7.106078 8.298940 6.631626 5.513346 30 C 7.537472 8.025572 9.413558 7.669334 6.301404 31 C 8.921389 9.363533 10.722139 8.981336 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033283 35 H 2.160537 4.172177 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766271 3.750234 39 H 3.735008 3.917205 2.133553 3.577355 4.908380 40 H 5.159446 5.044433 3.426071 5.646104 6.479833 41 H 5.604016 5.735709 3.423558 5.339400 6.999065 42 H 4.941992 2.860827 3.752106 6.229905 5.528644 43 H 4.948876 5.363726 7.158860 5.825771 3.494297 44 H 6.457712 4.456933 4.797645 7.243116 7.037775 45 H 6.334164 6.888059 8.583627 6.863332 4.839153 46 H 4.580791 5.215259 6.173506 4.623001 3.727911 47 H 8.291578 8.765478 10.410266 8.612254 6.866432 48 H 7.060293 7.543189 8.550204 6.972236 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402073 4.185354 6.869810 4.129193 4.805140 22 C 6.652098 7.247077 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116971 25 C 4.534246 4.153590 7.384463 5.130804 4.785959 26 C 9.125757 9.106614 2.508054 10.487243 10.473686 27 C 8.099199 7.516198 2.484381 9.395353 8.888532 28 C 10.321735 10.101010 3.778911 11.674634 11.479448 29 C 9.422686 8.687728 3.763800 10.700486 10.047364 30 C 10.454063 9.913443 4.266663 11.770853 11.286149 31 C 11.808061 11.139149 5.704593 13.109400 12.500484 32 H 2.765944 3.846528 4.315013 3.985861 4.811419 33 H 4.123113 4.471006 3.659652 5.449165 5.722610 34 H 2.942031 4.210157 4.680634 4.229902 5.209971 35 H 4.551618 3.774516 4.071403 5.567803 4.933603 36 H 3.381418 2.958690 5.335338 4.156489 3.803197 37 H 4.574512 4.589587 4.290076 5.532188 5.540497 38 H 3.962720 2.851588 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335470 4.693720 7.094899 3.997491 5.204961 43 H 7.567641 8.282153 2.213683 8.914738 9.544904 44 H 5.408498 4.672896 8.125109 5.877465 5.188531 45 H 9.249202 9.498277 2.735440 10.614041 10.840229 46 H 7.330496 6.551089 2.673395 8.581728 7.912429 47 H 11.257771 11.134423 4.655195 12.619609 12.511549 48 H 9.761868 8.771607 4.633866 10.983986 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837645 0.000000 23 C 4.756573 8.826067 0.000000 24 C 7.934327 2.536680 9.768362 0.000000 25 C 2.091511 7.702239 5.217835 8.162785 0.000000 26 C 9.018193 3.022595 11.072159 1.401364 9.328244 27 C 8.099969 3.766753 9.714102 1.400856 7.980325 28 C 10.094472 4.404392 12.174932 2.421961 10.202354 29 C 9.280746 4.948086 10.948934 2.422024 8.981719 30 C 10.212187 5.203034 12.118495 2.791753 10.044078 31 C 11.474514 6.616786 13.395521 4.229700 11.163008 32 H 4.769766 4.230505 4.838551 5.697218 5.924844 33 H 3.245752 3.817192 6.102058 4.692272 3.888669 34 H 2.642765 4.444637 5.188137 5.971793 4.134688 35 H 6.321309 4.869950 5.694303 4.863362 6.510835 36 H 5.984557 5.798470 4.302634 6.375294 6.461711 37 H 6.875153 4.677858 5.930695 5.330839 7.535782 38 H 3.770883 5.622242 5.057096 5.622967 3.251044 39 H 4.680588 7.217166 3.372270 7.354246 4.238190 40 H 4.581320 8.524381 2.163054 9.986766 5.829428 41 H 5.641946 9.388801 2.141532 9.781214 5.300233 42 H 1.081185 6.861779 4.882234 8.273508 3.152428 43 H 7.557395 1.079922 9.796674 2.941688 8.488268 44 H 3.135850 8.551616 5.751294 8.774873 1.080504 45 H 9.162837 2.726981 11.317247 2.161991 9.694802 46 H 7.454570 4.031061 8.803277 2.146684 7.218553 47 H 10.968953 5.068212 13.169585 3.406310 11.139148 48 H 9.609886 5.890333 11.100702 3.406705 9.085845 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792505 4.971270 6.891893 6.215571 7.072692 34 H 7.002688 6.439331 8.235041 7.760595 8.567895 35 H 6.183729 4.662328 7.124153 5.845671 6.978161 36 H 7.651031 6.349320 8.708659 7.584844 8.678715 37 H 6.461468 5.534641 7.555089 6.775375 7.690723 38 H 6.961896 5.267007 7.824644 6.356935 7.560505 39 H 8.745051 6.945523 9.631518 8.025123 9.310911 40 H 11.157688 10.230725 12.393446 11.562693 12.577941 41 H 11.162468 9.422372 12.094531 10.502166 11.793659 42 H 9.287613 8.600517 10.443515 9.835989 10.691547 43 H 2.916135 4.304235 4.246811 5.302415 5.276918 44 H 9.947045 8.448419 10.720337 9.340856 10.442127 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398309 3.329251 0.000000 34 H 9.946579 2.562209 1.782545 0.000000 35 H 8.226744 3.061651 4.269415 4.699613 0.000000 36 H 9.963278 2.502437 4.747916 4.521915 1.777485 37 H 9.003325 2.488117 4.909123 4.831507 1.774753 38 H 8.740965 4.038715 2.567892 3.507068 3.450583 39 H 10.467900 4.300911 4.513770 4.670743 3.444594 40 H 13.942982 4.520698 6.127514 4.696285 6.453959 41 H 12.943878 5.785607 6.577215 6.217407 5.484792 42 H 12.000574 4.678427 3.636502 2.534681 6.707151 43 H 6.618988 5.166602 4.632103 5.206478 5.932547 44 H 11.472942 6.864985 4.778286 5.186483 7.124795 45 H 4.587357 6.825835 5.997065 7.006752 6.639158 46 H 4.600729 5.592525 4.467641 5.939423 3.821938 47 H 2.674336 8.951076 7.786630 9.075139 8.138877 48 H 2.673181 8.067933 6.701200 8.300462 6.074061 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963695 4.801172 0.000000 39 H 3.095295 4.632521 2.390032 0.000000 40 H 4.975789 6.201093 5.988405 4.955788 0.000000 41 H 4.460381 6.230059 4.724910 2.501819 4.297650 42 H 6.205285 6.991496 4.582170 5.346273 4.212390 43 H 6.842732 5.655002 6.600565 8.272125 9.365273 44 H 7.148474 8.296883 3.768103 4.599079 6.604738 45 H 7.950788 6.661183 7.482009 9.248873 11.196671 46 H 5.533206 4.945306 4.345677 5.923616 9.468727 47 H 9.688950 8.460614 8.858928 10.691129 13.301304 48 H 7.840315 7.199105 6.449405 8.003738 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.431176 7.513011 0.000000 44 H 5.503097 4.168857 9.340955 0.000000 45 H 11.600623 9.310500 2.267126 10.392908 0.000000 46 H 8.400483 8.022458 4.774026 7.655035 4.295394 47 H 13.147669 11.271210 4.702806 11.667627 2.461275 48 H 10.446549 10.255635 6.322286 9.330476 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734523620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003170 -0.000001966 2 9 0.000000445 -0.000002398 -0.000000147 3 9 -0.000000295 0.000001275 0.000000615 4 8 -0.000000372 0.000001372 0.000000672 5 7 -0.000000089 -0.000001071 0.000003041 6 7 0.000000126 -0.000000257 -0.000001598 7 7 -0.000000302 0.000000099 0.000003932 8 7 -0.000000003 -0.000001121 0.000005385 9 7 -0.000000429 0.000002775 -0.000001087 10 6 0.000000066 -0.000000040 0.000000301 11 6 0.000000134 -0.000000467 -0.000001552 12 6 0.000000186 -0.000001334 0.000001482 13 6 -0.000000149 0.000000360 0.000000280 14 6 -0.000000042 0.000001005 -0.000002784 15 6 0.000000360 -0.000001000 -0.000001679 16 6 0.000000196 -0.000000873 0.000000154 17 6 -0.000000420 0.000001926 0.000000704 18 6 0.000000202 -0.000001096 -0.000001733 19 6 0.000000110 -0.000000595 0.000000230 20 6 -0.000000480 0.000002256 0.000000769 21 6 0.000000268 -0.000002116 0.000003958 22 6 0.000000713 -0.000002800 -0.000001815 23 6 -0.000000234 0.000000981 0.000000506 24 6 0.000000167 -0.000000302 -0.000001596 25 6 -0.000000399 0.000000099 0.000005235 26 6 0.000000421 -0.000001163 -0.000001938 27 6 -0.000000242 0.000001342 -0.000001094 28 6 0.000000211 -0.000000331 -0.000001926 29 6 -0.000000271 0.000002136 -0.000000845 30 6 -0.000000076 0.000001305 -0.000001339 31 6 -0.000000539 0.000002029 -0.000001151 32 1 0.000000441 -0.000001428 -0.000001964 33 1 0.000000193 -0.000001435 0.000001614 34 1 0.000000457 -0.000002587 0.000000993 35 1 -0.000000253 0.000002017 -0.000002390 36 1 -0.000000117 0.000001483 -0.000002691 37 1 0.000000119 0.000000672 -0.000004021 38 1 -0.000000416 0.000001556 0.000001859 39 1 -0.000000615 0.000002880 0.000000829 40 1 0.000000318 -0.000001591 0.000000059 41 1 -0.000000771 0.000003467 0.000000984 42 1 0.000000421 -0.000003104 0.000003434 43 1 0.000000890 -0.000003734 -0.000002066 44 1 -0.000000584 0.000001036 0.000006201 45 1 0.000000618 -0.000002400 -0.000002448 46 1 -0.000000368 0.000001964 -0.000000721 47 1 0.000000320 -0.000001004 -0.000002195 48 1 -0.000000662 0.000003388 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001708 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 0.000000051 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= -3.91D-11 DEPred=-1.87D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.62675817D-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: 0.65510 0.34490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 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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 0.000011 0.000004 NO Predicted change in Energy=-1.108664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550712 2.613048 2 9 0 -3.555456 -0.924272 1.740459 3 9 0 -6.938806 -0.986710 -1.491118 4 8 0 -0.783507 0.306799 -1.221882 5 7 0 -2.203774 2.004650 0.784469 6 7 0 1.569202 -1.036961 0.238667 7 7 0 -1.994664 2.742596 -0.325332 8 7 0 -3.829705 3.466305 0.764800 9 7 0 8.696813 0.780431 -1.731131 10 6 0 -1.506663 -0.179504 -0.116722 11 6 0 -0.867569 -1.537875 0.290946 12 6 0 -1.387729 0.834061 1.046892 13 6 0 -2.976278 -0.397517 -0.489788 14 6 0 -0.783456 -2.491139 -0.903806 15 6 0 0.498718 -1.349549 0.899591 16 6 0 -3.934629 -0.764326 0.453204 17 6 0 -3.420333 -0.237603 -1.803042 18 6 0 2.669095 -0.932666 1.066651 19 6 0 -5.270065 -0.968419 0.153001 20 6 0 -4.752106 -0.433380 -2.158055 21 6 0 -3.306589 2.438595 1.412924 22 6 0 2.416188 -1.173747 2.389664 23 6 0 -5.651869 -0.795518 -1.168821 24 6 0 3.973880 -0.574163 0.479470 25 6 0 -2.993487 3.608021 -0.292605 26 6 0 5.158063 -0.666414 1.223124 27 6 0 4.034247 -0.131972 -0.848393 28 6 0 6.375316 -0.316874 0.660576 29 6 0 5.247056 0.218577 -1.422314 30 6 0 6.420952 0.127800 -0.666379 31 6 0 7.681611 0.489292 -1.256084 32 1 0 -1.519502 -1.969445 1.057604 33 1 0 -0.343396 1.144268 1.131716 34 1 0 -1.718775 0.407362 1.993556 35 1 0 -0.125090 -2.073253 -1.666096 36 1 0 -1.773499 -2.650979 -1.336804 37 1 0 -0.383540 -3.455393 -0.583210 38 1 0 -1.026491 1.241678 -1.341739 39 1 0 -2.695117 0.039239 -2.559146 40 1 0 -5.980300 -1.248877 0.920533 41 1 0 -5.093711 -0.310255 -3.178582 42 1 0 -3.674640 1.985544 2.323002 43 1 0 3.095479 -1.143401 3.228635 44 1 0 -3.115049 4.364798 -1.054183 45 1 0 5.135336 -1.024996 2.246381 46 1 0 3.117379 -0.064779 -1.421894 47 1 0 7.289530 -0.391460 1.238434 48 1 0 5.290719 0.562959 -2.449442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740719 4.679107 0.000000 4 O 4.531301 4.239657 6.295503 0.000000 5 N 4.975468 3.364453 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682216 3.078008 4.876951 7 N 5.885804 4.488817 6.301692 2.864229 1.349055 8 N 7.044982 4.506027 5.880903 4.817541 2.186429 9 N 9.345260 12.848192 15.736993 9.505794 11.253877 10 C 3.802591 2.863800 5.661159 1.407417 2.463461 11 C 2.834463 3.114857 6.351335 2.387160 3.818179 12 C 3.569780 2.876075 6.369549 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138984 6.363692 2.815959 5.007963 15 C 1.744572 4.162240 7.820735 2.981314 4.308986 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219565 3.611948 3.610832 2.754445 3.633583 18 C 2.535022 6.260920 9.942678 4.323669 5.696692 19 C 6.536527 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593085 21 C 5.820156 3.387933 5.775741 4.225245 1.341441 22 C 1.715290 6.012007 10.129726 5.047110 5.832916 23 C 7.480431 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642222 11.096852 5.128686 6.701247 25 C 7.009107 4.999083 6.173615 4.079906 2.086751 26 C 4.698521 8.732671 12.401772 6.498266 7.843701 27 C 4.972871 8.058132 11.025042 4.852089 6.792959 28 C 6.073786 10.007763 13.503493 7.428416 8.888510 29 C 6.290300 9.423028 12.245517 6.034538 7.973382 30 C 6.755978 10.316416 13.431510 7.228061 8.945023 31 C 8.189678 11.715337 14.696613 8.467155 10.206910 32 H 2.789425 2.388260 6.068823 3.304396 4.041815 33 H 3.266485 3.868689 7.410787 2.536627 2.078904 34 H 3.217343 2.282696 6.429239 3.350206 2.061176 35 H 4.400414 4.969123 6.902023 2.509081 5.191868 36 H 4.818656 3.953028 5.428995 3.121176 5.134181 37 H 3.891858 4.676223 7.063300 3.836921 5.915731 38 H 5.159604 4.537283 6.320086 0.973348 2.547328 39 H 6.418897 4.489447 4.494680 2.348216 3.909478 40 H 6.953980 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423679 42 H 5.677662 2.969948 5.834089 4.872683 2.128591 43 H 2.451438 6.818917 11.089973 6.079204 6.630706 44 H 7.964978 5.998186 6.591711 4.683115 3.127516 45 H 4.424201 8.706088 12.639433 6.988220 8.073319 46 H 4.904725 7.434105 10.098594 3.923645 6.120886 47 H 6.774718 10.869666 14.500011 8.468451 9.801544 48 H 7.116437 9.900602 12.364511 6.202318 8.288792 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614844 10.960568 13.052097 0.000000 10 C 3.212862 2.969904 4.411975 10.374908 0.000000 11 C 2.488273 4.469068 5.834432 10.046927 1.555572 12 C 3.591294 2.427730 3.601601 10.460319 1.547726 13 C 4.647680 3.294074 4.151078 11.797862 1.531821 14 C 2.992470 5.403113 6.896014 10.062958 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514754 4.082656 4.243387 12.911658 2.561610 17 C 5.450047 3.619080 4.525520 12.160048 2.551309 18 C 1.380651 6.098837 7.853436 6.862628 4.405063 19 C 6.840147 4.972794 4.702734 14.201483 3.854650 20 C 6.787306 4.587939 4.959984 13.510330 3.842446 21 C 6.101779 2.198885 1.322839 12.518636 3.526187 22 C 2.315790 6.493424 7.948676 7.761830 4.760173 23 C 7.360923 5.157991 5.022181 14.445916 4.320777 24 C 2.460618 6.875472 8.792197 5.387743 5.526984 25 C 6.532705 1.321998 1.355525 12.113122 4.072705 26 C 3.739838 8.073449 9.903000 4.831535 6.815486 27 C 2.842033 6.699590 8.797257 4.832310 5.589212 28 C 4.878039 8.965988 10.884198 3.509087 7.921406 29 C 4.226328 7.747035 9.885282 3.508827 6.890266 30 C 5.071021 8.819074 10.875195 2.595990 7.952588 31 C 6.474973 9.978677 12.060555 1.158044 9.282771 32 H 3.328705 4.933723 5.913557 10.941295 2.140817 33 H 3.035347 2.721089 4.204858 9.489660 2.159667 34 H 3.997061 3.302525 3.914460 11.067834 2.200608 35 H 2.751845 5.337168 7.093668 9.272201 2.809910 36 H 4.032470 5.492052 6.787185 11.025312 2.769113 37 H 3.215197 6.409157 7.848764 10.085273 3.494348 38 H 3.798355 2.055041 4.152647 9.742023 1.936747 39 H 5.212522 3.576129 4.907207 11.446006 2.725015 40 H 7.583194 5.776619 5.184809 15.052144 4.715175 41 H 7.523304 5.202406 5.604496 13.909107 4.717944 42 H 6.401396 3.226317 2.155155 13.074446 3.916607 43 H 3.358685 7.324016 8.676292 7.724982 5.770635 44 H 7.265857 2.101910 2.150981 12.362283 4.910847 45 H 4.092477 8.464358 10.136016 5.635981 7.100371 46 H 2.469707 5.934373 8.093958 5.651556 4.806080 47 H 5.842804 9.922900 11.778967 3.488852 8.902494 48 H 4.861621 7.895534 10.096677 3.487799 7.224766 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059923 0.000000 15 C 1.507533 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840996 4.494030 17 C 3.548534 3.660883 1.395490 3.583318 4.888722 18 C 3.670965 4.424877 5.880402 4.269853 2.216357 19 C 4.441316 4.372700 2.449605 4.854398 5.829366 20 C 4.723044 4.816339 2.436794 4.643027 6.144893 21 C 4.797913 2.527950 3.431174 6.002975 5.393876 22 C 3.914111 4.506009 6.162181 4.777047 2.434731 23 C 5.056832 5.074229 2.788956 5.162055 6.512680 24 C 4.940031 5.572424 7.019641 5.312296 3.585314 25 C 5.598241 3.473840 4.010425 6.515946 6.180155 26 C 6.159273 6.717878 8.317084 6.569254 4.720260 27 C 5.225175 5.824358 7.024712 5.364606 4.127701 28 C 7.354377 7.857402 9.422429 7.643477 5.971428 29 C 6.588553 7.106066 8.298940 6.631628 5.513346 30 C 7.537472 8.025560 9.413559 7.669336 6.301404 31 C 8.921390 9.363520 10.722139 8.981338 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721650 1.089879 2.897610 4.203669 3.033277 35 H 2.160537 4.172174 3.510138 1.090486 2.737816 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162247 4.697344 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766268 3.750237 39 H 3.735003 3.917207 2.133553 3.577347 4.908378 40 H 5.159449 5.044432 3.426071 5.646115 6.479833 41 H 5.604012 5.735712 3.423558 5.339397 6.999063 42 H 4.942002 2.860827 3.752130 6.229922 5.528640 43 H 4.948877 5.363722 7.158859 5.825771 3.494298 44 H 6.457715 4.456933 4.797650 7.243121 7.037777 45 H 6.334164 6.888051 8.583626 6.863334 4.839154 46 H 4.580790 5.215248 6.173507 4.623002 3.727910 47 H 8.291578 8.765468 10.410265 8.612256 6.866432 48 H 7.060293 7.543177 8.550205 6.972238 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402087 4.185381 6.869796 4.129212 4.805169 22 C 6.652096 7.247077 1.368373 8.007703 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745806 1.475049 9.258107 9.116973 25 C 4.534246 4.153605 7.384459 5.130806 4.785976 26 C 9.125756 9.106615 2.508055 10.487242 10.473688 27 C 8.099198 7.516201 2.484381 9.395353 8.888535 28 C 10.321733 10.101012 3.778912 11.674633 11.479450 29 C 9.422686 8.687732 3.763800 10.700487 10.047368 30 C 10.454062 9.913446 4.266664 11.770853 11.286153 31 C 11.808059 11.139152 5.704593 13.109400 12.500488 32 H 2.765945 3.846522 4.315012 3.985861 4.811413 33 H 4.123113 4.471008 3.659644 5.449165 5.722612 34 H 2.942031 4.210158 4.680623 4.229903 5.209973 35 H 4.551627 3.774519 4.071402 5.567813 4.933608 36 H 3.381430 2.958686 5.335338 4.156501 3.803196 37 H 4.574520 4.589583 4.290078 5.532195 5.540494 38 H 3.962718 2.851587 4.917872 5.012653 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148359 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335495 4.693751 7.094881 3.997523 5.204998 43 H 7.567638 8.282153 2.213683 8.914734 9.544902 44 H 5.408496 4.672909 8.125108 5.877464 5.188544 45 H 9.249200 9.498278 2.735440 10.614039 10.840230 46 H 7.330496 6.551093 2.673395 8.581729 7.912433 47 H 11.257769 11.134425 4.655195 12.619608 12.511551 48 H 9.761868 8.771611 4.633866 10.983988 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837632 0.000000 23 C 4.756599 8.826065 0.000000 24 C 7.934310 2.536680 9.768363 0.000000 25 C 2.091511 7.702237 5.217845 8.162779 0.000000 26 C 9.018173 3.022595 11.072160 1.401365 9.328236 27 C 8.099953 3.766753 9.714104 1.400856 7.980319 28 C 10.094450 4.404392 12.174933 2.421961 10.202344 29 C 9.280727 4.948086 10.948937 2.422024 8.981710 30 C 10.212166 5.203034 12.118498 2.791753 10.044068 31 C 11.474490 6.616786 13.395524 4.229700 11.162996 32 H 4.769775 4.230505 4.838547 5.697218 5.924848 33 H 3.245747 3.817189 6.102060 4.692260 3.888669 34 H 2.642763 4.444629 5.188139 5.971781 4.134687 35 H 6.321319 4.869948 5.694311 4.863361 6.510841 36 H 5.984574 5.798470 4.302639 6.375295 6.461718 37 H 6.875163 4.677858 5.930698 5.330842 7.535787 38 H 3.770891 5.622249 5.057093 5.622970 3.251051 39 H 4.680614 7.217166 3.372270 7.354248 4.238211 40 H 4.581335 8.524376 2.163054 9.986765 5.829426 41 H 5.641977 9.388800 2.141532 9.781217 5.300254 42 H 1.081185 6.861760 4.882272 8.273486 3.152428 43 H 7.557379 1.079922 9.796671 2.941688 8.488265 44 H 3.135850 8.551616 5.751300 8.774870 1.080504 45 H 9.162816 2.726981 11.317246 2.161991 9.694795 46 H 7.454558 4.031061 8.803280 2.146684 7.218547 47 H 10.968929 5.068212 13.169585 3.406310 11.139137 48 H 9.609869 5.890333 11.100707 3.406705 9.085835 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531517 8.391744 33 H 5.792494 4.971255 6.891880 6.215555 7.072677 34 H 7.002676 6.439318 8.235027 7.760581 8.567880 35 H 6.183729 4.662327 7.124153 5.845671 6.978162 36 H 7.651032 6.349320 8.708661 7.584845 8.678717 37 H 6.461471 5.534645 7.555094 6.775379 7.690728 38 H 6.961900 5.267008 7.824647 6.356935 7.560506 39 H 8.745053 6.945526 9.631521 8.025127 9.310915 40 H 11.157686 10.230724 12.393444 11.562693 12.577940 41 H 11.162471 9.422377 12.094535 10.502172 11.793665 42 H 9.287586 8.600498 10.443486 9.835966 10.691520 43 H 2.916135 4.304235 4.246811 5.302414 5.276918 44 H 9.947040 8.448415 10.720330 9.340850 10.442120 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398293 3.329254 0.000000 34 H 9.946564 2.562211 1.782545 0.000000 35 H 8.226745 3.061651 4.269409 4.699611 0.000000 36 H 9.963280 2.502438 4.747914 4.521918 1.777485 37 H 9.003331 2.488116 4.909121 4.831506 1.774753 38 H 8.740965 4.038715 2.567895 3.507069 3.450580 39 H 10.467904 4.300903 4.513773 4.670744 3.444590 40 H 13.942981 4.520700 6.127514 4.696285 6.453970 41 H 12.943885 5.785600 6.577218 6.217409 5.484795 42 H 12.000545 4.678439 3.636495 2.534680 6.707164 43 H 6.618988 5.166602 4.632102 5.206470 5.932545 44 H 11.472933 6.864987 4.778287 5.186482 7.124802 45 H 4.587357 6.825836 5.997057 7.006740 6.639157 46 H 4.600729 5.592524 4.467626 5.939411 3.821938 47 H 2.674336 8.951077 7.786618 9.075125 8.138877 48 H 2.673181 8.067933 6.701183 8.300448 6.074062 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963688 4.801170 0.000000 39 H 3.095282 4.632512 2.390032 0.000000 40 H 4.975804 6.201103 5.988401 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501820 4.297649 42 H 6.205309 6.991510 4.582178 5.346302 4.212418 43 H 6.842732 5.655002 6.600573 8.272125 9.365267 44 H 7.148479 8.296888 3.768108 4.599099 6.604733 45 H 7.950789 6.661186 7.482013 9.248875 11.196667 46 H 5.533205 4.945309 4.345678 5.923620 9.468728 47 H 9.688952 8.460619 8.858930 10.691132 13.301301 48 H 7.840315 7.199110 6.449404 8.003743 11.902745 41 42 43 44 45 41 H 0.000000 42 H 6.127959 0.000000 43 H 10.431175 7.512987 0.000000 44 H 5.503116 4.168857 9.340955 0.000000 45 H 11.600624 9.310472 2.267126 10.392904 0.000000 46 H 8.400489 8.022443 4.774026 7.655032 4.295394 47 H 13.147673 11.271179 4.702806 11.667620 2.461276 48 H 10.446556 10.255614 6.322286 9.330469 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731191575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3323 3004. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2884 1273. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000800 -0.000003155 -0.000001959 2 9 0.000000554 -0.000002445 -0.000000136 3 9 -0.000000284 0.000001272 0.000000603 4 8 -0.000000280 0.000001440 0.000000680 5 7 0.000000191 -0.000001207 0.000003244 6 7 0.000000098 -0.000000163 -0.000001533 7 7 -0.000000265 0.000000398 0.000004027 8 7 -0.000000194 -0.000001459 0.000005178 9 7 -0.000000575 0.000002693 -0.000001081 10 6 -0.000000125 0.000000067 0.000000192 11 6 0.000000259 -0.000000455 -0.000001579 12 6 0.000000199 -0.000001487 0.000001464 13 6 0.000000000 0.000000338 0.000000447 14 6 -0.000000033 0.000001072 -0.000002699 15 6 0.000000332 -0.000001134 -0.000001678 16 6 0.000000127 -0.000000868 0.000000105 17 6 -0.000000440 0.000001928 0.000000612 18 6 0.000000431 -0.000001171 -0.000001665 19 6 0.000000113 -0.000000631 0.000000221 20 6 -0.000000520 0.000002268 0.000000728 21 6 0.000000023 -0.000001879 0.000003802 22 6 0.000000606 -0.000002713 -0.000002006 23 6 -0.000000239 0.000000986 0.000000564 24 6 0.000000173 -0.000000306 -0.000001542 25 6 -0.000000272 0.000000168 0.000005258 26 6 0.000000289 -0.000001114 -0.000002011 27 6 -0.000000165 0.000001328 -0.000001017 28 6 0.000000162 -0.000000395 -0.000001781 29 6 -0.000000502 0.000002114 -0.000001025 30 6 -0.000000320 0.000001220 -0.000001266 31 6 -0.000000057 0.000002212 -0.000001264 32 1 0.000000372 -0.000001436 -0.000001890 33 1 0.000000196 -0.000001435 0.000001563 34 1 0.000000464 -0.000002583 0.000001074 35 1 -0.000000266 0.000001992 -0.000002408 36 1 -0.000000154 0.000001476 -0.000002708 37 1 0.000000110 0.000000652 -0.000004028 38 1 -0.000000439 0.000001524 0.000001895 39 1 -0.000000663 0.000002941 0.000000803 40 1 0.000000319 -0.000001613 0.000000044 41 1 -0.000000754 0.000003498 0.000000984 42 1 0.000000432 -0.000003185 0.000003429 43 1 0.000000874 -0.000003744 -0.000002036 44 1 -0.000000601 0.000001035 0.000006228 45 1 0.000000643 -0.000002383 -0.000002393 46 1 -0.000000335 0.000001960 -0.000000758 47 1 0.000000352 -0.000000993 -0.000002153 48 1 -0.000000635 0.000003374 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000075 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= 2.91D-11 DEPred=-1.11D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.17602243D-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: 0.60558 0.39442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 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1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 -0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 0.00000 0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 -0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 -0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A71 2.07696 -0.00000 -0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09284 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 -0.00000 0.00000 0.00000 0.00622 D2 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90007 -0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 0.00000 0.00000 0.00000 0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02896 -0.00000 -0.00000 -0.00001 -0.00001 3.02894 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 -0.00001 -0.00001 -1.01990 D11 1.05744 -0.00000 -0.00000 -0.00001 -0.00001 1.05743 D12 3.12680 -0.00000 -0.00000 -0.00001 -0.00001 3.12680 D13 1.96645 -0.00000 -0.00001 -0.00002 -0.00002 1.96642 D14 -2.23940 -0.00000 -0.00001 -0.00002 -0.00002 -2.23943 D15 -0.17004 -0.00000 -0.00001 -0.00002 -0.00002 -0.17006 D16 -0.01984 0.00000 -0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 -0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00001 0.00001 -3.01905 D19 0.12970 0.00000 0.00000 0.00001 0.00001 0.12971 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 -0.00000 -0.00000 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D78 -0.00400 0.00000 -0.00000 -0.00000 -0.00000 -0.00400 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 0.00000 0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95707 0.00000 0.00000 0.00002 0.00002 -2.95706 D90 0.18459 -0.00000 0.00000 0.00002 0.00002 0.18461 D91 0.19268 -0.00000 0.00000 0.00002 0.00002 0.19270 D92 -2.94884 -0.00000 0.00000 0.00002 0.00002 -2.94882 D93 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 -0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12056 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 0.000017 0.000004 NO Predicted change in Energy=-2.232103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757816 -1.550695 2.613057 2 9 0 -3.555458 -0.924280 1.740456 3 9 0 -6.938797 -0.986718 -1.491133 4 8 0 -0.783503 0.306809 -1.221868 5 7 0 -2.203784 2.004654 0.784475 6 7 0 1.569205 -1.036956 0.238672 7 7 0 -1.994664 2.742606 -0.325319 8 7 0 -3.829736 3.466286 0.764779 9 7 0 8.696817 0.780405 -1.731148 10 6 0 -1.506663 -0.179498 -0.116713 11 6 0 -0.867566 -1.537867 0.290957 12 6 0 -1.387737 0.834067 1.046903 13 6 0 -2.976275 -0.397514 -0.489786 14 6 0 -0.783455 -2.491133 -0.903793 15 6 0 0.498721 -1.349539 0.899599 16 6 0 -3.934628 -0.764330 0.453201 17 6 0 -3.420325 -0.237595 -1.803040 18 6 0 2.669099 -0.932659 1.066653 19 6 0 -5.270062 -0.968428 0.152992 20 6 0 -4.752097 -0.433375 -2.158060 21 6 0 -3.306618 2.438582 1.412910 22 6 0 2.416194 -1.173733 2.389667 23 6 0 -5.651862 -0.795522 -1.168830 24 6 0 3.973884 -0.574162 0.479468 25 6 0 -2.993499 3.608017 -0.292609 26 6 0 5.158071 -0.666432 1.223115 27 6 0 4.034248 -0.131957 -0.848391 28 6 0 6.375324 -0.316899 0.660563 29 6 0 5.247057 0.218586 -1.422315 30 6 0 6.420956 0.127789 -0.666388 31 6 0 7.681616 0.489273 -1.256097 32 1 0 -1.519498 -1.969436 1.057617 33 1 0 -0.343405 1.144278 1.131731 34 1 0 -1.718786 0.407367 1.993565 35 1 0 -0.125093 -2.073248 -1.666087 36 1 0 -1.773500 -2.650976 -1.336787 37 1 0 -0.383535 -3.455386 -0.583197 38 1 0 -1.026487 1.241688 -1.341725 39 1 0 -2.695109 0.039253 -2.559141 40 1 0 -5.980298 -1.248892 0.920520 41 1 0 -5.093699 -0.310247 -3.178587 42 1 0 -3.674680 1.985522 2.322980 43 1 0 3.095487 -1.143383 3.228638 44 1 0 -3.115057 4.364795 -1.054186 45 1 0 5.135346 -1.025026 2.246368 46 1 0 3.117377 -0.064750 -1.421885 47 1 0 7.289541 -0.391500 1.238415 48 1 0 5.290717 0.562978 -2.449439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740726 4.679108 0.000000 4 O 4.531295 4.239656 6.295503 0.000000 5 N 4.975469 3.364457 6.045415 2.987523 0.000000 6 N 2.561247 5.341369 8.682214 3.078005 4.876960 7 N 5.885799 4.488826 6.301700 2.864231 1.349055 8 N 7.044988 4.506022 5.880871 4.817531 2.186430 9 N 9.345260 12.848200 15.736987 9.505794 11.253900 10 C 3.802590 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351334 2.387160 3.818179 12 C 3.569780 2.876076 6.369548 2.406330 1.450888 13 C 4.990080 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138972 6.363683 2.815963 5.007962 15 C 1.744572 4.162242 7.820736 2.981310 4.308990 16 C 5.225168 1.351436 3.585376 3.725961 3.282199 17 C 6.219567 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260926 9.942678 4.323664 5.696703 19 C 6.536534 2.337062 2.342682 4.862683 4.317412 20 C 7.373676 4.107476 2.352155 4.144160 4.593081 21 C 5.820164 3.387926 5.775713 4.225237 1.341441 22 C 1.715290 6.012016 10.129730 5.047104 5.832923 23 C 7.480437 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642229 11.096850 5.128683 6.701262 25 C 7.009106 4.999087 6.173607 4.079900 2.086752 26 C 4.698521 8.732681 12.401771 6.498264 7.843725 27 C 4.972871 8.058135 11.025037 4.852084 6.792967 28 C 6.073786 10.007773 13.503491 7.428415 8.888535 29 C 6.290299 9.423032 12.245510 6.034535 7.973393 30 C 6.755977 10.316424 13.431505 7.228059 8.945042 31 C 8.189678 11.715345 14.696607 8.467154 10.206932 32 H 2.789426 2.388254 6.068827 3.304396 4.041812 33 H 3.266481 3.868690 7.410786 2.536626 2.078904 34 H 3.217349 2.282698 6.429239 3.350206 2.061176 35 H 4.400416 4.969112 6.902008 2.509084 5.191869 36 H 4.818656 3.953010 5.428984 3.121185 5.134179 37 H 3.891859 4.676212 7.063294 3.836924 5.915730 38 H 5.159597 4.537285 6.320089 0.973348 2.547327 39 H 6.418899 4.489447 4.494679 2.348217 3.909472 40 H 6.953988 2.580217 2.608357 5.832385 4.986594 41 H 8.325988 5.190396 2.590270 4.773604 5.423673 42 H 5.677675 2.969932 5.834049 4.872672 2.128590 43 H 2.451438 6.818927 11.089979 6.079196 6.630712 44 H 7.964976 5.998191 6.591707 4.683110 3.127517 45 H 4.424201 8.706100 12.639434 6.988220 8.073346 46 H 4.904724 7.434106 10.098586 3.923636 6.120884 47 H 6.774718 10.869678 14.500010 8.468451 9.801573 48 H 7.116437 9.900605 12.364502 6.202314 8.288799 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960582 13.052132 0.000000 10 C 3.212864 2.969907 4.411965 10.374913 0.000000 11 C 2.488272 4.469070 5.834424 10.046926 1.555573 12 C 3.591305 2.427730 3.601601 10.460339 1.547727 13 C 4.647679 3.294080 4.151058 11.797862 1.531821 14 C 2.992468 5.403117 6.895999 10.062954 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514755 4.082665 4.243371 12.911661 2.561610 17 C 5.450044 3.619084 4.525489 12.160043 2.551310 18 C 1.380651 6.098840 7.853452 6.862628 4.405065 19 C 6.840147 4.972804 4.702712 14.201483 3.854650 20 C 6.787303 4.587944 4.959949 13.510322 3.842446 21 C 6.101790 2.198885 1.322838 12.518670 3.526177 22 C 2.315790 6.493423 7.948691 7.761830 4.760174 23 C 7.360921 5.157999 5.022150 14.445911 4.320777 24 C 2.460618 6.875478 8.792218 5.387743 5.526987 25 C 6.532710 1.321998 1.355526 12.113145 4.072700 26 C 3.739836 8.073463 9.903035 4.831536 6.815491 27 C 2.842035 6.699589 8.797267 4.832310 5.589213 28 C 4.878038 8.966004 10.884236 3.509087 7.921411 29 C 4.226329 7.747038 9.885297 3.508827 6.890268 30 C 5.071021 8.819085 10.875224 2.595990 7.952592 31 C 6.474973 9.978690 12.060587 1.158044 9.282775 32 H 3.328705 4.933724 5.913546 10.941295 2.140817 33 H 3.035361 2.721085 4.204863 9.489684 2.159667 34 H 3.997074 3.302526 3.914462 11.067856 2.200609 35 H 2.751845 5.337172 7.093654 9.272199 2.809909 36 H 4.032469 5.492059 6.787163 11.025309 2.769114 37 H 3.215193 6.409160 7.848750 10.085263 3.494348 38 H 3.798353 2.055043 4.152638 9.742027 1.936747 39 H 5.212519 3.576129 4.907176 11.445998 2.725016 40 H 7.583194 5.776629 5.184792 15.052147 4.715175 41 H 7.523300 5.202409 5.604457 13.909096 4.717944 42 H 6.401409 3.226317 2.155155 13.074487 3.916594 43 H 3.358685 7.324013 8.676310 7.724982 5.770635 44 H 7.265859 2.101910 2.150981 12.362302 4.910844 45 H 4.092474 8.464376 10.136058 5.635982 7.100377 46 H 2.469710 5.934363 8.093954 5.651556 4.806078 47 H 5.842803 9.922920 11.779014 3.488853 8.902501 48 H 4.861623 7.895533 10.096686 3.487798 7.224767 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840985 4.494032 17 C 3.548536 3.660881 1.395490 3.583317 4.888722 18 C 3.670965 4.424888 5.880403 4.269851 2.216357 19 C 4.441314 4.372701 2.449605 4.854387 5.829368 20 C 4.723045 4.816338 2.436794 4.643023 6.144894 21 C 4.797905 2.527950 3.431154 6.002962 5.393881 22 C 3.914111 4.506015 6.162182 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162047 6.512681 24 C 4.940031 5.572439 7.019642 5.312294 3.585314 25 C 5.598237 3.473840 4.010419 6.515940 6.180155 26 C 6.159271 6.717898 8.317087 6.569247 4.720258 27 C 5.225177 5.824368 7.024710 5.364610 4.127702 28 C 7.354375 7.857423 9.422431 7.643469 5.971427 29 C 6.588554 7.106078 8.298938 6.631630 5.513347 30 C 7.537472 8.025577 9.413559 7.669332 6.301403 31 C 8.921390 9.363539 10.722139 8.981334 7.721544 32 H 1.095004 2.806618 2.643406 2.158948 2.117179 33 H 2.859292 1.092729 3.455205 4.189656 2.642383 34 H 2.721651 1.089879 2.897611 4.203669 3.033285 35 H 2.160537 4.172178 3.510129 1.090486 2.737818 36 H 2.170088 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697345 4.010187 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750233 39 H 3.735007 3.917206 2.133553 3.577353 4.908378 40 H 5.159446 5.044433 3.426071 5.646102 6.479835 41 H 5.604015 5.735710 3.423558 5.339396 6.999063 42 H 4.941991 2.860827 3.752104 6.229903 5.528645 43 H 4.948876 5.363728 7.158861 5.825771 3.494298 44 H 6.457712 4.456933 4.797645 7.243117 7.037776 45 H 6.334161 6.888073 8.583630 6.863322 4.839151 46 H 4.580794 5.215251 6.173503 4.623012 3.727912 47 H 8.291576 8.765492 10.410269 8.612246 6.866431 48 H 7.060295 7.543186 8.550201 6.972244 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402070 4.185354 6.869815 4.129191 4.805140 22 C 6.652101 7.247076 1.368373 8.007709 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745803 1.475049 9.258109 9.116969 25 C 4.534245 4.153591 7.384467 5.130804 4.785962 26 C 9.125761 9.106613 2.508054 10.487246 10.473685 27 C 8.099198 7.516194 2.484381 9.395352 8.888528 28 C 10.321739 10.101009 3.778911 11.674636 11.479446 29 C 9.422686 8.687725 3.763800 10.700485 10.047360 30 C 10.454065 9.913441 4.266663 11.770853 11.286147 31 C 11.808062 11.139147 5.704593 13.109401 12.500481 32 H 2.765945 3.846528 4.315012 3.985863 4.811419 33 H 4.123114 4.471006 3.659657 5.449165 5.722611 34 H 2.942032 4.210158 4.680638 4.229904 5.209972 35 H 4.551615 3.774511 4.071403 5.567799 4.933597 36 H 3.381415 2.958688 5.335338 4.156484 3.803194 37 H 4.574512 4.589585 4.290074 5.532186 5.540493 38 H 3.962720 2.851588 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153592 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335466 4.693719 7.094905 3.997488 5.204960 43 H 7.567644 8.282153 2.213682 8.914742 9.544904 44 H 5.408497 4.672898 8.125112 5.877465 5.188533 45 H 9.249207 9.498277 2.735440 10.614045 10.840228 46 H 7.330493 6.551084 2.673395 8.581725 7.912424 47 H 11.257776 11.134423 4.655195 12.619612 12.511548 48 H 9.761867 8.771602 4.633866 10.983984 10.096322 21 22 23 24 25 21 C 0.000000 22 C 6.837650 0.000000 23 C 4.756572 8.826068 0.000000 24 C 7.934333 2.536680 9.768361 0.000000 25 C 2.091511 7.702241 5.217837 8.162790 0.000000 26 C 9.018209 3.022596 11.072160 1.401364 9.328259 27 C 8.099967 3.766751 9.714099 1.400856 7.980321 28 C 10.094488 4.404393 12.174932 2.421960 10.202369 29 C 9.280745 4.948085 10.948932 2.422024 8.981717 30 C 10.212196 5.203033 12.118494 2.791753 10.044086 31 C 11.474523 6.616786 13.395520 4.229699 11.163017 32 H 4.769765 4.230505 4.838551 5.697218 5.924844 33 H 3.245753 3.817194 6.102059 4.692278 3.888669 34 H 2.642765 4.444641 5.188138 5.971799 4.134688 35 H 6.321308 4.869950 5.694298 4.863361 6.510835 36 H 5.984554 5.798470 4.302629 6.375293 6.461711 37 H 6.875152 4.677857 5.930692 5.330836 7.535782 38 H 3.770884 5.622242 5.057095 5.622968 3.251045 39 H 4.680589 7.217164 3.372270 7.354243 4.238193 40 H 4.581318 8.524384 2.163054 9.986768 5.829427 41 H 5.641946 9.388800 2.141532 9.781211 5.300236 42 H 1.081185 6.861785 4.882233 8.273515 3.152428 43 H 7.557399 1.079922 9.796676 2.941688 8.488270 44 H 3.135850 8.551618 5.751295 8.774878 1.080504 45 H 9.162859 2.726983 11.317248 2.161991 9.694824 46 H 7.454558 4.031059 8.803273 2.146684 7.218537 47 H 10.968974 5.068213 13.169585 3.406310 11.139168 48 H 9.609880 5.890331 11.100699 3.406705 9.085836 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437947 32 H 6.805522 6.152502 8.075688 7.531518 8.391743 33 H 5.792518 4.971268 6.891905 6.215571 7.072699 34 H 7.002699 6.439331 8.235051 7.760596 8.567901 35 H 6.183724 4.662333 7.124148 5.845675 6.978161 36 H 7.651025 6.349324 8.708654 7.584848 8.678715 37 H 6.461457 5.534647 7.555079 6.775379 7.690720 38 H 6.961902 5.267003 7.824650 6.356932 7.560507 39 H 8.745049 6.945518 9.631516 8.025119 9.310908 40 H 11.157692 10.230724 12.393449 11.562693 12.577943 41 H 11.162465 9.422368 12.094528 10.502161 11.793655 42 H 9.287629 8.600516 10.443531 9.835989 10.691556 43 H 2.916137 4.304233 4.246812 5.302413 5.276917 44 H 9.947060 8.448414 10.720352 9.340853 10.442134 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398317 3.329250 0.000000 34 H 9.946586 2.562208 1.782545 0.000000 35 H 8.226744 3.061651 4.269417 4.699613 0.000000 36 H 9.963278 2.502436 4.747917 4.521914 1.777485 37 H 9.003322 2.488117 4.909124 4.831507 1.774753 38 H 8.740968 4.038715 2.567893 3.507068 3.450583 39 H 10.467897 4.300911 4.513771 4.670744 3.444588 40 H 13.942983 4.520700 6.127515 4.696287 6.453955 41 H 12.943874 5.785607 6.577216 6.217408 5.484786 42 H 12.000584 4.678424 3.636503 2.534681 6.707149 43 H 6.618987 5.166602 4.632105 5.206482 5.932547 44 H 11.472951 6.864985 4.778286 5.186483 7.124796 45 H 4.587358 6.825832 5.997084 7.006767 6.639148 46 H 4.600729 5.592528 4.467630 5.939416 3.821951 47 H 2.674336 8.951074 7.786647 9.075152 8.138870 48 H 2.673181 8.067936 6.701196 8.300460 6.074070 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801172 0.000000 39 H 3.095294 4.632519 2.390032 0.000000 40 H 4.975785 6.201092 5.988404 4.955788 0.000000 41 H 4.460377 6.230055 4.724910 2.501819 4.297649 42 H 6.205280 6.991493 4.582169 5.346273 4.212387 43 H 6.842732 5.655001 6.600564 8.272123 9.365277 44 H 7.148475 8.296884 3.768104 4.599083 6.604737 45 H 7.950778 6.661166 7.482017 9.248872 11.196675 46 H 5.533216 4.945321 4.345666 5.923610 9.468725 47 H 9.688943 8.460601 8.858936 10.691128 13.301309 48 H 7.840322 7.199114 6.449399 8.003733 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127920 0.000000 43 H 10.431175 7.513017 0.000000 44 H 5.503101 4.168857 9.340957 0.000000 45 H 11.600621 9.310522 2.267132 10.392929 0.000000 46 H 8.400478 8.022448 4.774023 7.655019 4.295394 47 H 13.147667 11.271231 4.702808 11.667649 2.461276 48 H 10.446543 10.255631 6.322283 9.330466 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733000433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003137 -0.000002006 2 9 0.000000449 -0.000002419 -0.000000156 3 9 -0.000000304 0.000001286 0.000000618 4 8 -0.000000355 0.000001408 0.000000683 5 7 -0.000000146 -0.000001144 0.000002983 6 7 0.000000176 -0.000000210 -0.000001518 7 7 -0.000000106 0.000000219 0.000003876 8 7 0.000000062 -0.000001159 0.000005356 9 7 -0.000000436 0.000002785 -0.000001088 10 6 0.000000097 -0.000000052 0.000000316 11 6 0.000000105 -0.000000408 -0.000001535 12 6 0.000000237 -0.000001357 0.000001446 13 6 -0.000000186 0.000000392 0.000000269 14 6 -0.000000038 0.000000962 -0.000002805 15 6 0.000000356 -0.000001061 -0.000001664 16 6 0.000000183 -0.000000889 0.000000217 17 6 -0.000000446 0.000001941 0.000000668 18 6 0.000000193 -0.000001080 -0.000001780 19 6 0.000000099 -0.000000600 0.000000203 20 6 -0.000000513 0.000002256 0.000000786 21 6 0.000000200 -0.000002051 0.000003989 22 6 0.000000772 -0.000002829 -0.000001826 23 6 -0.000000198 0.000000974 0.000000480 24 6 0.000000167 -0.000000309 -0.000001600 25 6 -0.000000527 0.000000005 0.000005306 26 6 0.000000399 -0.000001130 -0.000001952 27 6 -0.000000259 0.000001299 -0.000001076 28 6 0.000000174 -0.000000332 -0.000001848 29 6 -0.000000282 0.000002095 -0.000000845 30 6 -0.000000087 0.000001320 -0.000001372 31 6 -0.000000490 0.000002027 -0.000001175 32 1 0.000000426 -0.000001427 -0.000001952 33 1 0.000000189 -0.000001420 0.000001617 34 1 0.000000443 -0.000002612 0.000000995 35 1 -0.000000250 0.000002022 -0.000002387 36 1 -0.000000110 0.000001478 -0.000002688 37 1 0.000000120 0.000000679 -0.000004025 38 1 -0.000000412 0.000001569 0.000001877 39 1 -0.000000607 0.000002889 0.000000846 40 1 0.000000327 -0.000001598 0.000000068 41 1 -0.000000769 0.000003480 0.000000994 42 1 0.000000392 -0.000003122 0.000003431 43 1 0.000000890 -0.000003728 -0.000002077 44 1 -0.000000565 0.000001019 0.000006207 45 1 0.000000618 -0.000002361 -0.000002439 46 1 -0.000000351 0.000001938 -0.000000726 47 1 0.000000332 -0.000000970 -0.000002184 48 1 -0.000000655 0.000003364 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000035 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= -3.00D-11 DEPred=-2.23D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.02606459D-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= 1.55663582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 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0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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=-7.499161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550709 2.613050 2 9 0 -3.555457 -0.924285 1.740455 3 9 0 -6.938802 -0.986706 -1.491127 4 8 0 -0.783505 0.306805 -1.221873 5 7 0 -2.203779 2.004649 0.784476 6 7 0 1.569203 -1.036960 0.238668 7 7 0 -1.994661 2.742602 -0.325319 8 7 0 -3.829719 3.466294 0.764795 9 7 0 8.696814 0.780419 -1.731141 10 6 0 -1.506663 -0.179502 -0.116717 11 6 0 -0.867568 -1.537872 0.290949 12 6 0 -1.387734 0.834060 1.046900 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783455 -2.491135 -0.903804 15 6 0 0.498719 -1.349546 0.899593 16 6 0 -3.934628 -0.764331 0.453201 17 6 0 -3.420330 -0.237592 -1.803040 18 6 0 2.669097 -0.932664 1.066651 19 6 0 -5.270064 -0.968424 0.152994 20 6 0 -4.752102 -0.433368 -2.158057 21 6 0 -3.306604 2.438585 1.412921 22 6 0 2.416190 -1.173745 2.389664 23 6 0 -5.651866 -0.795515 -1.168827 24 6 0 3.973882 -0.574163 0.479468 25 6 0 -2.993489 3.608020 -0.292599 26 6 0 5.158064 -0.666397 1.223127 27 6 0 4.034250 -0.131991 -0.848401 28 6 0 6.375316 -0.316860 0.660577 29 6 0 5.247060 0.218554 -1.422324 30 6 0 6.420954 0.127794 -0.666385 31 6 0 7.681613 0.489283 -1.256092 32 1 0 -1.519500 -1.969444 1.057607 33 1 0 -0.343401 1.144269 1.131729 34 1 0 -1.718783 0.407358 1.993562 35 1 0 -0.125090 -2.073248 -1.666095 36 1 0 -1.773499 -2.650975 -1.336802 37 1 0 -0.383537 -3.455389 -0.583210 38 1 0 -1.026487 1.241686 -1.341727 39 1 0 -2.695114 0.039256 -2.559142 40 1 0 -5.980299 -1.248888 0.920524 41 1 0 -5.093707 -0.310236 -3.178583 42 1 0 -3.674663 1.985527 2.322993 43 1 0 3.095482 -1.143399 3.228636 44 1 0 -3.115048 4.364800 -1.054175 45 1 0 5.135335 -1.024962 2.246390 46 1 0 3.117383 -0.064811 -1.421905 47 1 0 7.289529 -0.391433 1.238439 48 1 0 5.290723 0.562921 -2.449457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975467 3.364459 6.045413 2.987523 0.000000 6 N 2.561247 5.341367 8.682216 3.078006 4.876955 7 N 5.885799 4.488826 6.301697 2.864230 1.349055 8 N 7.044984 4.506031 5.880884 4.817535 2.186429 9 N 9.345261 12.848196 15.736989 9.505793 11.253888 10 C 3.802590 2.863799 5.661159 1.407417 2.463460 11 C 2.834463 3.114853 6.351336 2.387160 3.818179 12 C 3.569778 2.876077 6.369547 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138976 6.363690 2.815961 5.007962 15 C 1.744572 4.162240 7.820736 2.981312 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282200 17 C 6.219566 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260922 9.942679 4.323666 5.696696 19 C 6.536530 2.337062 2.342681 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593080 21 C 5.820159 3.387934 5.775723 4.225240 1.341441 22 C 1.715290 6.012011 10.129729 5.047106 5.832918 23 C 7.480434 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642226 11.096851 5.128684 6.701253 25 C 7.009104 4.999090 6.173611 4.079902 2.086751 26 C 4.698521 8.732673 12.401772 6.498260 7.843700 27 C 4.972872 8.058137 11.025040 4.852091 6.792977 28 C 6.073787 10.007765 13.503491 7.428412 8.888511 29 C 6.290300 9.423033 12.245514 6.034540 7.973399 30 C 6.755978 10.316420 13.431508 7.228059 8.945032 31 C 8.189679 11.715341 14.696609 8.467154 10.206921 32 H 2.789425 2.388255 6.068827 3.304396 4.041814 33 H 3.266480 3.868690 7.410785 2.536627 2.078904 34 H 3.217346 2.282697 6.429236 3.350206 2.061176 35 H 4.400415 4.969116 6.902018 2.509083 5.191868 36 H 4.818657 3.953017 5.428993 3.121180 5.134180 37 H 3.891859 4.676215 7.063300 3.836922 5.915730 38 H 5.159598 4.537286 6.320088 0.973348 2.547326 39 H 6.418898 4.489447 4.494680 2.348216 3.909471 40 H 6.953984 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423672 42 H 5.677669 2.969943 5.834063 4.872677 2.128591 43 H 2.451438 6.818921 11.089977 6.079199 6.630708 44 H 7.964975 5.998194 6.591710 4.683112 3.127516 45 H 4.424201 8.706089 12.639434 6.988213 8.073310 46 H 4.904726 7.434112 10.098592 3.923651 6.120911 47 H 6.774718 10.869668 14.500010 8.468445 9.801540 48 H 7.116438 9.900608 12.364507 6.202322 8.288816 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614844 10.960572 13.052113 0.000000 10 C 3.212863 2.969906 4.411970 10.374910 0.000000 11 C 2.488273 4.469069 5.834428 10.046926 1.555572 12 C 3.591299 2.427730 3.601601 10.460330 1.547726 13 C 4.647680 3.294078 4.151068 11.797862 1.531821 14 C 2.992469 5.403116 6.896006 10.062954 2.546799 15 C 1.296329 4.946011 6.476563 8.869401 2.534453 16 C 5.514754 4.082664 4.243381 12.911659 2.561610 17 C 5.450046 3.619081 4.525500 12.160045 2.551310 18 C 1.380651 6.098835 7.853442 6.862629 4.405063 19 C 6.840147 4.972802 4.702725 14.201482 3.854650 20 C 6.787306 4.587940 4.959962 13.510325 3.842446 21 C 6.101784 2.198885 1.322839 12.518653 3.526181 22 C 2.315790 6.493420 7.948682 7.761831 4.760173 23 C 7.360923 5.157996 5.022164 14.445913 4.320777 24 C 2.460618 6.875472 8.792206 5.387743 5.526985 25 C 6.532706 1.321998 1.355525 12.113130 4.072702 26 C 3.739839 8.073439 9.903001 4.831535 6.815485 27 C 2.842032 6.699602 8.797276 4.832310 5.589217 28 C 4.878040 8.965981 10.884202 3.509087 7.921405 29 C 4.226327 7.747048 9.885303 3.508827 6.890271 30 C 5.071021 8.819077 10.875208 2.595990 7.952590 31 C 6.474973 9.978680 12.060570 1.158044 9.282773 32 H 3.328705 4.933724 5.913552 10.941295 2.140817 33 H 3.035354 2.721086 4.204860 9.489674 2.159668 34 H 3.997069 3.302526 3.914461 11.067847 2.200608 35 H 2.751844 5.337170 7.093661 9.272197 2.809909 36 H 4.032469 5.492056 6.787174 11.025308 2.769114 37 H 3.215195 6.409159 7.848757 10.085266 3.494348 38 H 3.798353 2.055041 4.152641 9.742022 1.936748 39 H 5.212522 3.576126 4.907186 11.446001 2.725015 40 H 7.583194 5.776628 5.184804 15.052145 4.715175 41 H 7.523304 5.202405 5.604470 13.909101 4.717944 42 H 6.401403 3.226317 2.155155 13.074468 3.916600 43 H 3.358685 7.324012 8.676300 7.724984 5.770635 44 H 7.265856 2.101910 2.150981 12.362287 4.910845 45 H 4.092479 8.464341 10.136010 5.635981 7.100368 46 H 2.469704 5.934397 8.093985 5.651556 4.806088 47 H 5.842805 9.922887 11.778967 3.488853 8.902492 48 H 4.861620 7.895555 10.096705 3.487798 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548537 3.660880 1.395490 3.583321 4.888723 18 C 3.670965 4.424882 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829367 20 C 4.723047 4.816337 2.436794 4.643029 6.144895 21 C 4.797909 2.527950 3.431163 6.002968 5.393878 22 C 3.914111 4.506011 6.162182 4.777047 2.434731 23 C 5.056833 5.074228 2.788956 5.162054 6.512681 24 C 4.940031 5.572432 7.019642 5.312294 3.585314 25 C 5.598239 3.473839 4.010422 6.515943 6.180154 26 C 6.159274 6.717879 8.317083 6.569258 4.720260 27 C 5.225174 5.824374 7.024714 5.364598 4.127700 28 C 7.354377 7.857405 9.422428 7.643478 5.971429 29 C 6.588551 7.106082 8.298941 6.631620 5.513345 30 C 7.537472 8.025569 9.413559 7.669333 6.301404 31 C 8.921389 9.363530 10.722139 8.981334 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642379 34 H 2.721650 1.089879 2.897609 4.203669 3.033282 35 H 2.160537 4.172176 3.510135 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766270 3.750234 39 H 3.735007 3.917205 2.133553 3.577354 4.908379 40 H 5.159448 5.044433 3.426071 5.646108 6.479834 41 H 5.604016 5.735709 3.423558 5.339401 6.999065 42 H 4.941996 2.860827 3.752115 6.229912 5.528643 43 H 4.948877 5.363725 7.158860 5.825771 3.494298 44 H 6.457713 4.456933 4.797649 7.243119 7.037775 45 H 6.334167 6.888046 8.583625 6.863342 4.839156 46 H 4.580787 5.215271 6.173511 4.622987 3.727909 47 H 8.291580 8.765467 10.410263 8.612260 6.866433 48 H 7.060291 7.543197 8.550207 6.972226 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402080 4.185363 6.869805 4.129201 4.805150 22 C 6.652098 7.247077 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534249 4.153596 7.384460 5.130807 4.785966 26 C 9.125756 9.106613 2.508055 10.487242 10.473686 27 C 8.099201 7.516199 2.484381 9.395354 8.888533 28 C 10.321734 10.101009 3.778912 11.674633 11.479448 29 C 9.422688 8.687730 3.763801 10.700488 10.047365 30 C 10.454064 9.913443 4.266664 11.770853 11.286150 31 C 11.808061 11.139149 5.704594 13.109400 12.500484 32 H 2.765945 3.846527 4.315013 3.985862 4.811418 33 H 4.123113 4.471006 3.659649 5.449165 5.722611 34 H 2.942030 4.210156 4.680631 4.229901 5.209970 35 H 4.551621 3.774518 4.071402 5.567807 4.933606 36 H 3.381422 2.958691 5.335338 4.156494 3.803199 37 H 4.574515 4.589588 4.290076 5.532191 5.540498 38 H 3.962720 2.851588 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335480 4.693729 7.094894 3.997503 5.204973 43 H 7.567641 8.282153 2.213683 8.914738 9.544904 44 H 5.408500 4.672901 8.125106 5.877468 5.188537 45 H 9.249200 9.498276 2.735441 10.614040 10.840229 46 H 7.330499 6.551092 2.673395 8.581731 7.912431 47 H 11.257769 11.134422 4.655195 12.619608 12.511548 48 H 9.761871 8.771609 4.633866 10.983988 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756583 8.826067 0.000000 24 C 7.934321 2.536681 9.768362 0.000000 25 C 2.091511 7.702236 5.217840 8.162782 0.000000 26 C 9.018178 3.022595 11.072159 1.401365 9.328231 27 C 8.099974 3.766754 9.714103 1.400856 7.980334 28 C 10.094458 4.404392 12.174931 2.421961 10.202340 29 C 9.280749 4.948088 10.948935 2.422024 8.981726 30 C 10.212181 5.203035 12.118496 2.791754 10.044074 31 C 11.474507 6.616787 13.395522 4.229700 11.163004 32 H 4.769770 4.230505 4.838551 5.697218 5.924847 33 H 3.245750 3.817190 6.102059 4.692269 3.888669 34 H 2.642764 4.444636 5.188136 5.971791 4.134688 35 H 6.321313 4.869948 5.694307 4.863360 6.510837 36 H 5.984564 5.798470 4.302637 6.375293 6.461715 37 H 6.875157 4.677858 5.930698 5.330839 7.535785 38 H 3.770886 5.622243 5.057095 5.622966 3.251046 39 H 4.680596 7.217166 3.372270 7.354246 4.238197 40 H 4.581327 8.524380 2.163054 9.986766 5.829430 41 H 5.641956 9.388801 2.141532 9.781215 5.300240 42 H 1.081185 6.861773 4.882247 8.273501 3.152428 43 H 7.557389 1.079922 9.796674 2.941689 8.488266 44 H 3.135850 8.551614 5.751299 8.774870 1.080504 45 H 9.162814 2.726979 11.317247 2.161991 9.694781 46 H 7.454585 4.031063 8.803279 2.146684 7.218572 47 H 10.968932 5.068211 13.169584 3.406310 11.139128 48 H 9.609896 5.890335 11.100704 3.406705 9.085859 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152499 8.075691 7.531515 8.391744 33 H 5.792494 4.971277 6.891883 6.215576 7.072690 34 H 7.002681 6.439336 8.235034 7.760598 8.567893 35 H 6.183733 4.662318 7.124155 5.845663 6.978159 36 H 7.651035 6.349312 8.708662 7.584837 8.678714 37 H 6.461476 5.534631 7.555096 6.775366 7.690723 38 H 6.961891 5.267013 7.824640 6.356940 7.560504 39 H 8.745050 6.945524 9.631517 8.025124 9.310911 40 H 11.157688 10.230726 12.393445 11.562695 12.577942 41 H 11.162468 9.422373 12.094531 10.502167 11.793660 42 H 9.287597 8.600521 10.443500 9.835991 10.691540 43 H 2.916134 4.304238 4.246811 5.302417 5.276920 44 H 9.947031 8.448428 10.720323 9.340863 10.442123 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398306 3.329251 0.000000 34 H 9.946578 2.562209 1.782545 0.000000 35 H 8.226742 3.061651 4.269413 4.699612 0.000000 36 H 9.963276 2.502437 4.747915 4.521915 1.777485 37 H 9.003325 2.488117 4.909122 4.831506 1.774753 38 H 8.740964 4.038715 2.567894 3.507068 3.450582 39 H 10.467900 4.300909 4.513771 4.670742 3.444594 40 H 13.942982 4.520700 6.127514 4.696284 6.453963 41 H 12.943879 5.785606 6.577216 6.217406 5.484795 42 H 12.000566 4.678432 3.636499 2.534681 6.707156 43 H 6.618990 5.166602 4.632102 5.206477 5.932545 44 H 11.472937 6.864987 4.778286 5.186482 7.124798 45 H 4.587357 6.825839 5.997049 7.006740 6.639165 46 H 4.600729 5.592521 4.467656 5.939433 3.821921 47 H 2.674336 8.951079 7.786617 9.075129 8.138882 48 H 2.673181 8.067931 6.701210 8.300469 6.074049 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095293 4.632520 2.390031 0.000000 40 H 4.975795 6.201097 5.988404 4.955787 0.000000 41 H 4.460381 6.230060 4.724910 2.501819 4.297649 42 H 6.205294 6.991502 4.582172 5.346281 4.212401 43 H 6.842732 5.655002 6.600566 8.272125 9.365272 44 H 7.148478 8.296886 3.768105 4.599086 6.604740 45 H 7.950797 6.661198 7.482001 9.248872 11.196669 46 H 5.533192 4.945288 4.345691 5.923619 9.468730 47 H 9.688956 8.460625 8.858920 10.691128 13.301303 48 H 7.840304 7.199092 6.449414 8.003740 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127933 0.000000 43 H 10.431176 7.513004 0.000000 44 H 5.503105 4.168857 9.340953 0.000000 45 H 11.600624 9.310477 2.267120 10.392886 0.000000 46 H 8.400485 8.022471 4.774030 7.655056 4.295394 47 H 13.147669 11.271189 4.702804 11.667607 2.461275 48 H 10.446550 10.255644 6.322290 9.330492 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732267542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 -0.000000 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000889 -0.000003189 -0.000001905 2 9 0.000000497 -0.000002406 -0.000000173 3 9 -0.000000324 0.000001260 0.000000583 4 8 -0.000000318 0.000001425 0.000000683 5 7 0.000000211 -0.000001168 0.000003196 6 7 0.000000343 -0.000000159 -0.000001702 7 7 -0.000000499 0.000000085 0.000004068 8 7 -0.000000256 -0.000001291 0.000005145 9 7 -0.000000427 0.000002737 -0.000001127 10 6 -0.000000177 0.000000018 0.000000248 11 6 0.000000166 -0.000000503 -0.000001653 12 6 0.000000113 -0.000001366 0.000001497 13 6 -0.000000101 0.000000293 0.000000451 14 6 -0.000000061 0.000001069 -0.000002708 15 6 0.000000066 -0.000001123 -0.000001558 16 6 0.000000242 -0.000000846 -0.000000024 17 6 -0.000000329 0.000001926 0.000000783 18 6 0.000000562 -0.000001198 -0.000001419 19 6 0.000000174 -0.000000609 0.000000286 20 6 -0.000000454 0.000002282 0.000000671 21 6 0.000000300 -0.000002004 0.000003832 22 6 0.000000589 -0.000002645 -0.000002153 23 6 -0.000000292 0.000000973 0.000000639 24 6 0.000000075 -0.000000301 -0.000001599 25 6 -0.000000215 0.000000341 0.000005280 26 6 0.000000223 -0.000001151 -0.000002022 27 6 -0.000000156 0.000001315 -0.000000922 28 6 0.000000262 -0.000000361 -0.000001841 29 6 -0.000000501 0.000002148 -0.000001006 30 6 -0.000000185 0.000001247 -0.000001268 31 6 -0.000000361 0.000002125 -0.000001160 32 1 0.000000428 -0.000001422 -0.000001943 33 1 0.000000186 -0.000001430 0.000001574 34 1 0.000000492 -0.000002583 0.000001040 35 1 -0.000000249 0.000002004 -0.000002422 36 1 -0.000000132 0.000001485 -0.000002694 37 1 0.000000125 0.000000641 -0.000004019 38 1 -0.000000418 0.000001530 0.000001867 39 1 -0.000000673 0.000002900 0.000000781 40 1 0.000000308 -0.000001600 0.000000033 41 1 -0.000000777 0.000003477 0.000000952 42 1 0.000000437 -0.000003160 0.000003459 43 1 0.000000830 -0.000003743 -0.000002098 44 1 -0.000000609 0.000001038 0.000006209 45 1 0.000000643 -0.000002414 -0.000002419 46 1 -0.000000340 0.000001978 -0.000000752 47 1 0.000000329 -0.000001014 -0.000002184 48 1 -0.000000636 0.000003389 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000054 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= -5.00D-12 DEPred=-7.50D-12 R= 6.67D-01 Trust test= 6.67D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.48128744D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 0.000046 0.000004 NO Predicted change in Energy=-2.538975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550680 2.613060 2 9 0 -3.555459 -0.924264 1.740460 3 9 0 -6.938796 -0.986741 -1.491131 4 8 0 -0.783506 0.306807 -1.221874 5 7 0 -2.203788 2.004658 0.784466 6 7 0 1.569206 -1.036952 0.238673 7 7 0 -1.994679 2.742602 -0.325336 8 7 0 -3.829734 3.466297 0.764780 9 7 0 8.696823 0.780393 -1.731143 10 6 0 -1.506664 -0.179495 -0.116716 11 6 0 -0.867566 -1.537862 0.290958 12 6 0 -1.387738 0.834074 1.046895 13 6 0 -2.976276 -0.397517 -0.489787 14 6 0 -0.783452 -2.491132 -0.903788 15 6 0 0.498721 -1.349531 0.899601 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420327 -0.237612 -1.803043 18 6 0 2.669100 -0.932653 1.066655 19 6 0 -5.270062 -0.968430 0.152996 20 6 0 -4.752097 -0.433399 -2.158061 21 6 0 -3.306612 2.438596 1.412912 22 6 0 2.416193 -1.173720 2.389670 23 6 0 -5.651862 -0.795538 -1.168829 24 6 0 3.973885 -0.574159 0.479471 25 6 0 -2.993509 3.608019 -0.292618 26 6 0 5.158077 -0.666482 1.223102 27 6 0 4.034244 -0.131906 -0.848373 28 6 0 6.375332 -0.316950 0.660551 29 6 0 5.247054 0.218634 -1.422296 30 6 0 6.420959 0.127786 -0.666384 31 6 0 7.681620 0.489266 -1.256092 32 1 0 -1.519497 -1.969430 1.057620 33 1 0 -0.343407 1.144288 1.131719 34 1 0 -1.718783 0.407377 1.993561 35 1 0 -0.125091 -2.073249 -1.666084 36 1 0 -1.773497 -2.650980 -1.336782 37 1 0 -0.383530 -3.455383 -0.583189 38 1 0 -1.026495 1.241684 -1.341736 39 1 0 -2.695110 0.039230 -2.559146 40 1 0 -5.980298 -1.248889 0.920526 41 1 0 -5.093699 -0.310282 -3.178590 42 1 0 -3.674664 1.985544 2.322990 43 1 0 3.095486 -1.143363 3.228640 44 1 0 -3.115074 4.364792 -1.054200 45 1 0 5.135355 -1.025117 2.246340 46 1 0 3.117368 -0.064660 -1.421856 47 1 0 7.289553 -0.391593 1.238390 48 1 0 5.290710 0.563064 -2.449408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531297 4.239656 6.295503 0.000000 5 N 4.975468 3.364450 6.045420 2.987524 0.000000 6 N 2.561247 5.341372 8.682213 3.078009 4.876963 7 N 5.885802 4.488814 6.301695 2.864230 1.349055 8 N 7.044984 4.506019 5.880897 4.817539 2.186430 9 N 9.345259 12.848203 15.736993 9.505803 11.253908 10 C 3.802590 2.863798 5.661158 1.407417 2.463461 11 C 2.834464 3.114856 6.351331 2.387160 3.818180 12 C 3.569779 2.876074 6.369551 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826819 14 C 3.953249 4.138979 6.363679 2.815962 5.007963 15 C 1.744572 4.162244 7.820733 2.981312 4.308990 16 C 5.225166 1.351436 3.585376 3.725960 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633586 18 C 2.535022 6.260928 9.942678 4.323669 5.696707 19 C 6.536531 2.337062 2.342682 4.862683 4.317412 20 C 7.373672 4.107476 2.352155 4.144160 4.593089 21 C 5.820158 3.387925 5.775739 4.225243 1.341441 22 C 1.715290 6.012016 10.129728 5.047107 5.832924 23 C 7.480433 3.588236 1.340386 4.991880 4.852389 24 C 3.981068 7.642231 11.096851 5.128689 6.701267 25 C 7.009106 4.999078 6.173617 4.079905 2.086752 26 C 4.698521 8.732687 12.401772 6.498278 7.843753 27 C 4.972868 8.058131 11.025039 4.852081 6.792946 28 C 6.073786 10.007779 13.503494 7.428429 8.888561 29 C 6.290297 9.423029 12.245513 6.034534 7.973376 30 C 6.755976 10.316425 13.431509 7.228066 8.945048 31 C 8.189677 11.715347 14.696612 8.467162 10.206939 32 H 2.789426 2.388260 6.068822 3.304396 4.041813 33 H 3.266483 3.868689 7.410788 2.536624 2.078904 34 H 3.217344 2.282698 6.429244 3.350206 2.061176 35 H 4.400418 4.969118 6.902005 2.509083 5.191869 36 H 4.818657 3.953018 5.428980 3.121184 5.134181 37 H 3.891860 4.676221 7.063289 3.836923 5.915731 38 H 5.159600 4.537282 6.320087 0.973348 2.547329 39 H 6.418896 4.489447 4.494679 2.348217 3.909482 40 H 6.953986 2.580216 2.608357 5.832385 4.986593 41 H 8.325984 5.190395 2.590270 4.773604 5.423683 42 H 5.677666 2.969938 5.834085 4.872680 2.128590 43 H 2.451439 6.818926 11.089976 6.079198 6.630712 44 H 7.964977 5.998181 6.591712 4.683115 3.127517 45 H 4.424201 8.706109 12.639433 6.988237 8.073391 46 H 4.904721 7.434096 10.098587 3.923621 6.120837 47 H 6.774718 10.869688 14.500014 8.468468 9.801613 48 H 7.116434 9.900599 12.364506 6.202307 8.288766 6 7 8 9 10 6 N 0.000000 7 N 5.225362 0.000000 8 N 7.050148 2.253778 0.000000 9 N 7.614844 10.960601 13.052140 0.000000 10 C 3.212866 2.969904 4.411972 10.374918 0.000000 11 C 2.488273 4.469069 5.834429 10.046927 1.555573 12 C 3.591306 2.427730 3.601601 10.460342 1.547727 13 C 4.647681 3.294074 4.151071 11.797868 1.531821 14 C 2.992467 5.403115 6.896008 10.062953 2.546799 15 C 1.296329 4.946015 6.476565 8.869401 2.534453 16 C 5.514756 4.082655 4.243379 12.911665 2.561609 17 C 5.450044 3.619083 4.525514 12.160050 2.551309 18 C 1.380652 6.098850 7.853453 6.862627 4.405067 19 C 6.840148 4.972795 4.702726 14.201488 3.854650 20 C 6.787303 4.587942 4.959978 13.510329 3.842446 21 C 6.101792 2.198885 1.322839 12.518673 3.526184 22 C 2.315790 6.493430 7.948688 7.761828 4.760175 23 C 7.360921 5.157994 5.022175 14.445917 4.320777 24 C 2.460618 6.875491 8.792222 5.387743 5.526990 25 C 6.532716 1.321998 1.355526 12.113161 4.072703 26 C 3.739832 8.073502 9.903064 4.831535 6.815501 27 C 2.842039 6.699573 8.797243 4.832310 5.589208 28 C 4.878035 8.966042 10.884264 3.509086 7.921420 29 C 4.226332 7.747027 9.885277 3.508827 6.890265 30 C 5.071021 8.819101 10.875229 2.595990 7.952596 31 C 6.474973 9.978708 12.060594 1.158044 9.282780 32 H 3.328705 4.933722 5.913551 10.941294 2.140816 33 H 3.035362 2.721088 4.204860 9.489687 2.159667 34 H 3.997072 3.302526 3.914461 11.067855 2.200609 35 H 2.751845 5.337169 7.093662 9.272199 2.809909 36 H 4.032469 5.492055 6.787176 11.025309 2.769115 37 H 3.215190 6.409158 7.848758 10.085258 3.494348 38 H 3.798360 2.055043 4.152645 9.742040 1.936747 39 H 5.212519 3.576133 4.907203 11.446006 2.725016 40 H 7.583195 5.776619 5.184802 15.052150 4.715175 41 H 7.523299 5.202410 5.604491 13.909104 4.717944 42 H 6.401408 3.226316 2.155155 13.074482 3.916603 43 H 3.358684 7.324019 8.676304 7.724977 5.770636 44 H 7.265867 2.101910 2.150981 12.362325 4.910846 45 H 4.092467 8.464433 10.136106 5.635982 7.100390 46 H 2.469719 5.934316 8.093903 5.651557 4.806064 47 H 5.842799 9.922973 11.779057 3.488852 8.902513 48 H 4.861628 7.895503 10.096647 3.487799 7.224760 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521232 2.530151 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889386 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548532 3.660884 1.395490 3.583311 4.888720 18 C 3.670965 4.424890 5.880404 4.269850 2.216357 19 C 4.441313 4.372702 2.449605 4.854388 5.829367 20 C 4.723041 4.816341 2.436794 4.643017 6.144891 21 C 4.797910 2.527950 3.431169 6.002970 5.393880 22 C 3.914111 4.506016 6.162182 4.777047 2.434731 23 C 5.056829 5.074231 2.788956 5.162044 6.512679 24 C 4.940031 5.572441 7.019644 5.312292 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180158 26 C 6.159267 6.717918 8.317093 6.569230 4.720255 27 C 5.225182 5.824349 7.024708 5.364626 4.127704 28 C 7.354372 7.857441 9.422438 7.643456 5.971425 29 C 6.588558 7.106063 8.298938 6.631643 5.513349 30 C 7.537472 8.025579 9.413563 7.669331 6.301403 31 C 8.921390 9.363542 10.722144 8.981333 7.721543 32 H 1.095004 2.806619 2.643404 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189655 2.642383 34 H 2.721651 1.089879 2.897613 4.203669 3.033282 35 H 2.160537 4.172177 3.510129 1.090486 2.737818 36 H 2.170087 4.239850 2.691129 1.092347 3.443567 37 H 2.162246 4.697345 4.010187 1.092017 2.722434 38 H 3.227512 2.449940 2.685972 3.766270 3.750237 39 H 3.735002 3.917210 2.133553 3.577343 4.908375 40 H 5.159447 5.044434 3.426071 5.646104 6.479834 41 H 5.604009 5.735714 3.423558 5.339387 6.999060 42 H 4.941998 2.860827 3.752124 6.229914 5.528643 43 H 4.948877 5.363727 7.158861 5.825771 3.494298 44 H 6.457714 4.456933 4.797647 7.243119 7.037779 45 H 6.334152 6.888106 8.583638 6.863293 4.839145 46 H 4.580803 5.215212 6.173496 4.623047 3.727917 47 H 8.291571 8.765519 10.410278 8.612225 6.866428 48 H 7.060302 7.543160 8.550199 6.972267 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402081 4.185377 6.869813 4.129207 4.805167 22 C 6.652101 7.247076 1.368373 8.007708 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910843 7.745805 1.475049 9.258110 9.116970 25 C 4.534243 4.153605 7.384474 5.130804 4.785976 26 C 9.125766 9.106618 2.508054 10.487249 10.473688 27 C 8.099196 7.516195 2.484380 9.395351 8.888530 28 C 10.321745 10.101015 3.778911 11.674641 11.479451 29 C 9.422685 8.687728 3.763800 10.700486 10.047363 30 C 10.454068 9.913446 4.266662 11.770856 11.286151 31 C 11.808066 11.139153 5.704592 13.109405 12.500487 32 H 2.765945 3.846523 4.315012 3.985861 4.811413 33 H 4.123114 4.471008 3.659660 5.449166 5.722613 34 H 2.942034 4.210162 4.680636 4.229907 5.209977 35 H 4.551618 3.774506 4.071403 5.567800 4.933592 36 H 3.381419 2.958681 5.335337 4.156486 3.803186 37 H 4.574515 4.589578 4.290070 5.532187 5.540486 38 H 3.962717 2.851587 4.917877 5.012653 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335487 4.693746 7.094899 3.997516 5.204994 43 H 7.567643 8.282152 2.213681 8.914740 9.544902 44 H 5.408492 4.672908 8.125122 5.877462 5.188544 45 H 9.249214 9.498282 2.735438 10.614048 10.840230 46 H 7.330486 6.551081 2.673395 8.581722 7.912424 47 H 11.257784 11.134431 4.655194 12.619618 12.511554 48 H 9.761864 8.771604 4.633866 10.983984 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756596 8.826067 0.000000 24 C 7.934333 2.536679 9.768363 0.000000 25 C 2.091511 7.702245 5.217845 8.162801 0.000000 26 C 9.018231 3.022598 11.072162 1.401364 9.328297 27 C 8.099941 3.766747 9.714100 1.400856 7.980301 28 C 10.094509 4.404394 12.174936 2.421960 10.202406 29 C 9.280723 4.948081 10.948934 2.422023 8.981702 30 C 10.212196 5.203031 12.118498 2.791753 10.044099 31 C 11.474525 6.616784 13.395525 4.229699 11.163032 32 H 4.769770 4.230505 4.838547 5.697217 5.924845 33 H 3.245749 3.817197 6.102061 4.692281 3.888669 34 H 2.642764 4.444637 5.188143 5.971797 4.134688 35 H 6.321315 4.869951 5.694296 4.863361 6.510839 36 H 5.984566 5.798469 4.302626 6.375293 6.461716 37 H 6.875159 4.677855 5.930689 5.330832 7.535786 38 H 3.770890 5.622248 5.057093 5.622978 3.251051 39 H 4.680612 7.217164 3.372270 7.354246 4.238212 40 H 4.581330 8.524383 2.163054 9.986769 5.829424 41 H 5.641976 9.388798 2.141532 9.781213 5.300255 42 H 1.081185 6.861774 4.882266 8.273509 3.152428 43 H 7.557391 1.079922 9.796674 2.941685 8.488271 44 H 3.135850 8.551624 5.751299 8.774892 1.080504 45 H 9.162899 2.726989 11.317250 2.161990 9.694880 46 H 7.454510 4.031053 8.803272 2.146684 7.218488 47 H 10.969008 5.068215 13.169590 3.406310 11.139221 48 H 9.609843 5.890326 11.100702 3.406705 9.085801 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805517 6.152506 8.075684 7.531522 8.391743 33 H 5.792544 4.971243 6.891927 6.215551 7.072701 34 H 7.002713 6.439311 8.235063 7.760579 8.567898 35 H 6.183709 4.662352 7.124136 5.845691 6.978161 36 H 7.651010 6.349341 8.708642 7.584862 8.678715 37 H 6.461430 5.534668 7.555056 6.775396 7.690715 38 H 6.961927 5.266995 7.824675 6.356928 7.560519 39 H 8.745055 6.945519 9.631523 8.025122 9.310914 40 H 11.157695 10.230723 12.393453 11.562693 12.577945 41 H 11.162468 9.422371 12.094532 10.502166 11.793661 42 H 9.287643 8.600488 10.443543 9.835964 10.691549 43 H 2.916142 4.304224 4.246814 5.302405 5.276913 44 H 9.947102 8.448396 10.720395 9.340840 10.442152 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398319 3.329252 0.000000 34 H 9.946584 2.562209 1.782545 0.000000 35 H 8.226744 3.061651 4.269415 4.699612 0.000000 36 H 9.963277 2.502436 4.747917 4.521916 1.777485 37 H 9.003317 2.488117 4.909124 4.831507 1.774753 38 H 8.740981 4.038715 2.567894 3.507070 3.450581 39 H 10.467904 4.300904 4.513773 4.670748 3.444579 40 H 13.942986 4.520699 6.127515 4.696289 6.453957 41 H 12.943881 5.785600 6.577219 6.217414 5.484778 42 H 12.000578 4.678432 3.636497 2.534680 6.707158 43 H 6.618983 5.166603 4.632106 5.206477 5.932548 44 H 11.472971 6.864985 4.778287 5.186483 7.124799 45 H 4.587358 6.825822 5.997127 7.006793 6.639122 46 H 4.600729 5.592536 4.467579 5.939381 3.821991 47 H 2.674336 8.951068 7.786680 9.075173 8.138851 48 H 2.673181 8.067942 6.701162 8.300434 6.074097 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095283 4.632508 2.390033 0.000000 40 H 4.975789 6.201095 5.988401 4.955787 0.000000 41 H 4.460366 6.230045 4.724910 2.501819 4.297649 42 H 6.205297 6.991503 4.582177 5.346299 4.212411 43 H 6.842732 5.655001 6.600570 8.272122 9.365275 44 H 7.148478 8.296886 3.768108 4.599099 6.604731 45 H 7.950750 6.661120 7.482051 9.248877 11.196678 46 H 5.533249 4.945367 4.345637 5.923608 9.468721 47 H 9.688923 8.460566 8.858968 10.691136 13.301314 48 H 7.840347 7.199146 6.449384 8.003735 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127956 0.000000 43 H 10.431173 7.513002 0.000000 44 H 5.503118 4.168857 9.340961 0.000000 45 H 11.600621 9.310553 2.267149 10.392991 0.000000 46 H 8.400480 8.022400 4.774012 7.654969 4.295394 47 H 13.147671 11.271256 4.702814 11.667709 2.461277 48 H 10.446550 10.255592 6.322273 9.330431 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6727522041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 4.60D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003073 -0.000002090 2 9 0.000000512 -0.000002436 -0.000000136 3 9 -0.000000314 0.000001310 0.000000635 4 8 -0.000000303 0.000001427 0.000000630 5 7 -0.000000301 -0.000001151 0.000002946 6 7 -0.000000067 -0.000000184 -0.000001443 7 7 0.000000171 0.000000477 0.000003950 8 7 0.000000206 -0.000001148 0.000005526 9 7 -0.000000638 0.000002755 -0.000001017 10 6 0.000000066 0.000000028 0.000000333 11 6 0.000000178 -0.000000282 -0.000001472 12 6 0.000000264 -0.000001439 0.000001387 13 6 -0.000000165 0.000000422 0.000000199 14 6 0.000000005 0.000000944 -0.000002807 15 6 0.000000610 -0.000001138 -0.000001717 16 6 0.000000128 -0.000000851 0.000000324 17 6 -0.000000461 0.000001909 0.000000603 18 6 0.000000031 -0.000001026 -0.000001921 19 6 0.000000051 -0.000000611 0.000000161 20 6 -0.000000581 0.000002231 0.000000797 21 6 0.000000058 -0.000002085 0.000003972 22 6 0.000000757 -0.000002978 -0.000001661 23 6 -0.000000119 0.000000965 0.000000425 24 6 0.000000264 -0.000000319 -0.000001574 25 6 -0.000000663 -0.000000312 0.000005124 26 6 0.000000514 -0.000001101 -0.000001961 27 6 -0.000000258 0.000001331 -0.000001211 28 6 0.000000035 -0.000000376 -0.000001816 29 6 -0.000000236 0.000002061 -0.000000822 30 6 -0.000000176 0.000001323 -0.000001412 31 6 -0.000000204 0.000002084 -0.000001254 32 1 0.000000378 -0.000001463 -0.000001864 33 1 0.000000231 -0.000001457 0.000001616 34 1 0.000000427 -0.000002593 0.000000994 35 1 -0.000000263 0.000002007 -0.000002370 36 1 -0.000000117 0.000001473 -0.000002698 37 1 0.000000104 0.000000687 -0.000004037 38 1 -0.000000432 0.000001551 0.000001900 39 1 -0.000000606 0.000002931 0.000000869 40 1 0.000000327 -0.000001601 0.000000084 41 1 -0.000000752 0.000003496 0.000001012 42 1 0.000000377 -0.000003100 0.000003404 43 1 0.000000918 -0.000003731 -0.000002019 44 1 -0.000000565 0.000001036 0.000006227 45 1 0.000000624 -0.000002331 -0.000002399 46 1 -0.000000349 0.000001926 -0.000000741 47 1 0.000000351 -0.000000949 -0.000002144 48 1 -0.000000664 0.000003363 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001710 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 0.000000069 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= 4.68D-11 DEPred=-2.54D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.02884798D-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: 0.41264 0.58736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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1.98878 0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 -0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 0.00000 2.09234 A45 2.00345 0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 -0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A49 2.11466 -0.00000 -0.00000 0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 0.00000 2.12638 A51 2.06688 0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 -0.00000 0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 -0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 0.00000 -0.00000 1.92125 A58 2.10965 0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 -0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 0.00000 0.00000 -0.00000 0.00000 2.11792 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A73 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0.00000 0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 -0.00000 -0.00000 -0.00000 -0.00000 3.02895 D9 0.01403 -0.00000 -0.00000 -0.00000 -0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 -0.00000 -0.00001 -1.01990 D11 1.05744 -0.00000 -0.00000 -0.00000 -0.00000 1.05743 D12 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D13 1.96644 -0.00000 -0.00000 -0.00001 -0.00001 1.96643 D14 -2.23941 0.00000 -0.00000 -0.00001 -0.00001 -2.23942 D15 -0.17005 0.00000 -0.00000 -0.00001 -0.00001 -0.17005 D16 -0.01984 -0.00000 0.00000 -0.00000 0.00000 -0.01984 D17 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01906 -0.00000 -0.00000 0.00000 0.00000 -3.01906 D19 0.12971 0.00000 -0.00000 0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 -0.00000 0.00000 -0.00000 -0.00439 D21 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D22 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D25 3.13230 -0.00000 -0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92874 -0.00000 0.00000 -0.00000 0.00000 -0.92874 D31 1.22458 -0.00000 0.00000 -0.00000 0.00000 1.22458 D32 -3.00909 -0.00000 0.00000 -0.00000 0.00000 -3.00909 D33 -2.99482 -0.00000 0.00000 -0.00000 0.00000 -2.99482 D34 -0.84150 -0.00000 0.00000 -0.00000 -0.00000 -0.84150 D35 1.20801 -0.00000 0.00000 -0.00000 0.00000 1.20801 D36 1.16520 0.00000 0.00000 -0.00000 0.00000 1.16520 D37 -2.96467 0.00000 0.00000 -0.00000 0.00000 -2.96467 D38 -0.91515 0.00000 0.00000 -0.00000 0.00000 -0.91515 D39 1.29056 0.00000 -0.00000 0.00000 -0.00000 1.29056 D40 -0.78986 -0.00000 -0.00000 0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 -0.00000 0.00000 -0.00000 -2.90113 D42 -2.94488 -0.00000 -0.00000 0.00000 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D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 0.00000 0.00000 -0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00517 D86 -3.12662 0.00000 -0.00000 0.00000 -0.00000 -3.12663 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13889 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95701 -0.00000 -0.00005 0.00000 -0.00005 -2.95706 D90 0.18465 -0.00000 -0.00005 0.00000 -0.00005 0.18461 D91 0.19275 -0.00000 -0.00005 0.00000 -0.00005 0.19270 D92 -2.94877 -0.00000 -0.00005 0.00000 -0.00005 -2.94882 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 -0.00000 -0.00000 -3.12056 D105 3.13518 -0.00000 -0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 -0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12435 0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.196178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550696 2.613055 2 9 0 -3.555457 -0.924277 1.740457 3 9 0 -6.938799 -0.986720 -1.491128 4 8 0 -0.783505 0.306807 -1.221872 5 7 0 -2.203783 2.004653 0.784473 6 7 0 1.569205 -1.036956 0.238671 7 7 0 -1.994667 2.742603 -0.325324 8 7 0 -3.829730 3.466291 0.764785 9 7 0 8.696818 0.780407 -1.731144 10 6 0 -1.506663 -0.179498 -0.116716 11 6 0 -0.867567 -1.537867 0.290954 12 6 0 -1.387736 0.834067 1.046899 13 6 0 -2.976276 -0.397515 -0.489787 14 6 0 -0.783454 -2.491133 -0.903797 15 6 0 0.498720 -1.349539 0.899597 16 6 0 -3.934628 -0.764329 0.453202 17 6 0 -3.420328 -0.237599 -1.803041 18 6 0 2.669098 -0.932659 1.066653 19 6 0 -5.270063 -0.968427 0.152995 20 6 0 -4.752100 -0.433379 -2.158058 21 6 0 -3.306611 2.438586 1.412914 22 6 0 2.416192 -1.173734 2.389667 23 6 0 -5.651864 -0.795524 -1.168828 24 6 0 3.973884 -0.574162 0.479469 25 6 0 -2.993499 3.608018 -0.292609 26 6 0 5.158070 -0.666433 1.223116 27 6 0 4.034248 -0.131956 -0.848389 28 6 0 6.375323 -0.316899 0.660565 29 6 0 5.247057 0.218588 -1.422313 30 6 0 6.420957 0.127790 -0.666385 31 6 0 7.681617 0.489275 -1.256093 32 1 0 -1.519498 -1.969438 1.057613 33 1 0 -0.343404 1.144278 1.131726 34 1 0 -1.718783 0.407367 1.993562 35 1 0 -0.125091 -2.073247 -1.666090 36 1 0 -1.773498 -2.650977 -1.336792 37 1 0 -0.383534 -3.455386 -0.583200 38 1 0 -1.026489 1.241686 -1.341729 39 1 0 -2.695112 0.039248 -2.559143 40 1 0 -5.980298 -1.248889 0.920524 41 1 0 -5.093703 -0.310252 -3.178585 42 1 0 -3.674669 1.985529 2.322987 43 1 0 3.095485 -1.143384 3.228638 44 1 0 -3.115059 4.364795 -1.054186 45 1 0 5.135345 -1.025028 2.246368 46 1 0 3.117377 -0.064747 -1.421884 47 1 0 7.289540 -0.391502 1.238417 48 1 0 5.290718 0.562981 -2.449437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531297 4.239656 6.295503 0.000000 5 N 4.975468 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876958 7 N 5.885800 4.488822 6.301697 2.864230 1.349055 8 N 7.044986 4.506023 5.880881 4.817534 2.186429 9 N 9.345260 12.848199 15.736990 9.505797 11.253898 10 C 3.802590 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351334 2.387160 3.818179 12 C 3.569779 2.876075 6.369549 2.406330 1.450887 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138976 6.363685 2.815962 5.007962 15 C 1.744572 4.162241 7.820735 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260925 9.942679 4.323667 5.696702 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820160 3.387928 5.775723 4.225239 1.341441 22 C 1.715290 6.012013 10.129729 5.047106 5.832921 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642228 11.096851 5.128685 6.701260 25 C 7.009105 4.999085 6.173610 4.079902 2.086752 26 C 4.698521 8.732679 12.401772 6.498267 7.843723 27 C 4.972870 8.058134 11.025039 4.852086 6.792965 28 C 6.073786 10.007771 13.503492 7.428418 8.888534 29 C 6.290299 9.423031 12.245513 6.034537 7.973391 30 C 6.755977 10.316422 13.431508 7.228062 8.945040 31 C 8.189678 11.715343 14.696610 8.467157 10.206930 32 H 2.789426 2.388256 6.068825 3.304396 4.041813 33 H 3.266482 3.868689 7.410786 2.536626 2.078904 34 H 3.217346 2.282698 6.429239 3.350206 2.061176 35 H 4.400416 4.969116 6.902012 2.509083 5.191868 36 H 4.818657 3.953016 5.428987 3.121182 5.134180 37 H 3.891859 4.676216 7.063296 3.836923 5.915730 38 H 5.159599 4.537284 6.320088 0.973348 2.547327 39 H 6.418898 4.489447 4.494679 2.348217 3.909474 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325987 5.190396 2.590270 4.773604 5.423675 42 H 5.677670 2.969936 5.834062 4.872676 2.128590 43 H 2.451438 6.818924 11.089977 6.079199 6.630711 44 H 7.964976 5.998188 6.591708 4.683111 3.127517 45 H 4.424201 8.706097 12.639434 6.988223 8.073345 46 H 4.904724 7.434105 10.098589 3.923638 6.120881 47 H 6.774718 10.869676 14.500012 8.468454 9.801572 48 H 7.116437 9.900604 12.364506 6.202316 8.288796 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050143 2.253778 0.000000 9 N 7.614844 10.960584 13.052127 0.000000 10 C 3.212864 2.969906 4.411968 10.374914 0.000000 11 C 2.488273 4.469069 5.834426 10.046926 1.555573 12 C 3.591303 2.427730 3.601601 10.460336 1.547726 13 C 4.647680 3.294077 4.151064 11.797864 1.531821 14 C 2.992468 5.403116 6.896003 10.062953 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082661 4.243375 12.911661 2.561610 17 C 5.450045 3.619082 4.525499 12.160047 2.551309 18 C 1.380651 6.098841 7.853449 6.862628 4.405065 19 C 6.840147 4.972801 4.702719 14.201484 3.854650 20 C 6.787304 4.587942 4.959960 13.510326 3.842446 21 C 6.101788 2.198885 1.322839 12.518665 3.526180 22 C 2.315790 6.493424 7.948687 7.761830 4.760174 23 C 7.360922 5.157996 5.022160 14.445914 4.320777 24 C 2.460618 6.875479 8.792215 5.387743 5.526988 25 C 6.532710 1.321998 1.355526 12.113145 4.072701 26 C 3.739836 8.073465 9.903031 4.831536 6.815492 27 C 2.842035 6.699589 8.797264 4.832310 5.589213 28 C 4.878038 8.966006 10.884232 3.509087 7.921412 29 C 4.226329 7.747039 9.885294 3.508827 6.890269 30 C 5.071021 8.819087 10.875220 2.595990 7.952592 31 C 6.474973 9.978692 12.060583 1.158044 9.282776 32 H 3.328705 4.933724 5.913549 10.941295 2.140817 33 H 3.035358 2.721086 4.204861 9.489681 2.159667 34 H 3.997071 3.302525 3.914461 11.067852 2.200609 35 H 2.751845 5.337170 7.093658 9.272198 2.809909 36 H 4.032469 5.492056 6.787170 11.025309 2.769114 37 H 3.215193 6.409159 7.848754 10.085262 3.494348 38 H 3.798355 2.055042 4.152640 9.742029 1.936748 39 H 5.212521 3.576128 4.907186 11.446002 2.725016 40 H 7.583194 5.776626 5.184797 15.052147 4.715175 41 H 7.523302 5.202408 5.604469 13.909101 4.717944 42 H 6.401406 3.226317 2.155155 13.074479 3.916598 43 H 3.358684 7.324014 8.676305 7.724982 5.770635 44 H 7.265860 2.101910 2.150981 12.362304 4.910844 45 H 4.092474 8.464379 10.136054 5.635982 7.100377 46 H 2.469710 5.934362 8.093951 5.651556 4.806078 47 H 5.842803 9.922923 11.779009 3.488853 8.902501 48 H 4.861623 7.895533 10.096682 3.487798 7.224767 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840989 4.494031 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424886 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829367 20 C 4.723045 4.816338 2.436794 4.643024 6.144893 21 C 4.797907 2.527950 3.431160 6.002966 5.393879 22 C 3.914111 4.506014 6.162182 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162049 6.512680 24 C 4.940031 5.572436 7.019643 5.312293 3.585314 25 C 5.598238 3.473839 4.010420 6.515941 6.180155 26 C 6.159271 6.717896 8.317087 6.569246 4.720258 27 C 5.225177 5.824365 7.024711 5.364610 4.127702 28 C 7.354375 7.857421 9.422432 7.643469 5.971427 29 C 6.588554 7.106075 8.298940 6.631629 5.513347 30 C 7.537472 8.025575 9.413560 7.669332 6.301403 31 C 8.921390 9.363536 10.722141 8.981334 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189655 2.642382 34 H 2.721651 1.089879 2.897611 4.203669 3.033282 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750234 39 H 3.735005 3.917206 2.133553 3.577350 4.908378 40 H 5.159447 5.044433 3.426071 5.646106 6.479834 41 H 5.604014 5.735711 3.423558 5.339396 6.999063 42 H 4.941994 2.860827 3.752113 6.229909 5.528644 43 H 4.948877 5.363726 7.158860 5.825771 3.494298 44 H 6.457712 4.456933 4.797646 7.243117 7.037776 45 H 6.334161 6.888072 8.583630 6.863321 4.839151 46 H 4.580794 5.215247 6.173504 4.623012 3.727912 47 H 8.291576 8.765490 10.410270 8.612245 6.866431 48 H 7.060295 7.543182 8.550203 6.972243 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402076 4.185363 6.869810 4.129198 4.805150 22 C 6.652099 7.247077 1.368373 8.007707 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258109 9.116971 25 C 4.534245 4.153595 7.384467 5.130804 4.785966 26 C 9.125760 9.106615 2.508054 10.487245 10.473687 27 C 8.099198 7.516197 2.484381 9.395353 8.888531 28 C 10.321738 10.101011 3.778911 11.674636 11.479449 29 C 9.422686 8.687728 3.763800 10.700487 10.047364 30 C 10.454065 9.913444 4.266663 11.770854 11.286150 31 C 11.808063 11.139150 5.704593 13.109402 12.500485 32 H 2.765945 3.846526 4.315012 3.985862 4.811417 33 H 4.123113 4.471007 3.659655 5.449165 5.722611 34 H 2.942031 4.210158 4.680634 4.229903 5.209973 35 H 4.551619 3.774513 4.071402 5.567803 4.933600 36 H 3.381420 2.958687 5.335337 4.156489 3.803194 37 H 4.574514 4.589584 4.290073 5.532189 5.540493 38 H 3.962719 2.851588 4.917871 5.012655 4.165622 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335475 4.693729 7.094899 3.997499 5.204973 43 H 7.567642 8.282153 2.213682 8.914739 9.544903 44 H 5.408496 4.672901 8.125113 5.877464 5.188536 45 H 9.249206 9.498278 2.735440 10.614043 10.840229 46 H 7.330494 6.551087 2.673395 8.581727 7.912427 47 H 11.257775 11.134425 4.655195 12.619612 12.511550 48 H 9.761868 8.771606 4.633866 10.983986 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837645 0.000000 23 C 4.756581 8.826067 0.000000 24 C 7.934329 2.536680 9.768362 0.000000 25 C 2.091511 7.702241 5.217839 8.162790 0.000000 26 C 9.018203 3.022596 11.072160 1.401364 9.328260 27 C 8.099962 3.766751 9.714101 1.400856 7.980320 28 C 10.094483 4.404393 12.174933 2.421961 10.202369 29 C 9.280741 4.948085 10.948934 2.422024 8.981716 30 C 10.212191 5.203033 12.118496 2.791753 10.044086 31 C 11.474518 6.616786 13.395523 4.229699 11.163017 32 H 4.769768 4.230505 4.838550 5.697218 5.924845 33 H 3.245751 3.817194 6.102059 4.692275 3.888669 34 H 2.642764 4.444637 5.188139 5.971795 4.134688 35 H 6.321311 4.869949 5.694302 4.863360 6.510836 36 H 5.984561 5.798469 4.302632 6.375293 6.461713 37 H 6.875155 4.677857 5.930694 5.330836 7.535783 38 H 3.770886 5.622244 5.057095 5.622971 3.251047 39 H 4.680597 7.217165 3.372270 7.354246 4.238199 40 H 4.581323 8.524382 2.163054 9.986767 5.829426 41 H 5.641957 9.388800 2.141532 9.781213 5.300242 42 H 1.081185 6.861777 4.882246 8.273508 3.152428 43 H 7.557393 1.079922 9.796674 2.941688 8.488269 44 H 3.135850 8.551619 5.751296 8.774879 1.080504 45 H 9.162853 2.726983 11.317248 2.161991 9.694824 46 H 7.454554 4.031059 8.803276 2.146684 7.218537 47 H 10.968968 5.068213 13.169586 3.406310 11.139169 48 H 9.609876 5.890331 11.100702 3.406705 9.085835 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152502 8.075688 7.531518 8.391743 33 H 5.792516 4.971264 6.891903 6.215567 7.072696 34 H 7.002695 6.439326 8.235047 7.760591 8.567896 35 H 6.183723 4.662333 7.124147 5.845675 6.978160 36 H 7.651025 6.349324 8.708653 7.584847 8.678714 37 H 6.461456 5.534647 7.555078 6.775378 7.690719 38 H 6.961906 5.267005 7.824654 6.356934 7.560510 39 H 8.745052 6.945522 9.631519 8.025123 9.310912 40 H 11.157691 10.230725 12.393449 11.562694 12.577943 41 H 11.162468 9.422372 12.094531 10.502166 11.793660 42 H 9.287621 8.600510 10.443523 9.835983 10.691548 43 H 2.916137 4.304232 4.246812 5.302412 5.276917 44 H 9.947062 8.448415 10.720354 9.340854 10.442136 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398313 3.329251 0.000000 34 H 9.946582 2.562209 1.782545 0.000000 35 H 8.226743 3.061651 4.269415 4.699612 0.000000 36 H 9.963277 2.502436 4.747916 4.521915 1.777485 37 H 9.003321 2.488117 4.909123 4.831507 1.774753 38 H 8.740971 4.038715 2.567893 3.507068 3.450582 39 H 10.467901 4.300908 4.513771 4.670744 3.444588 40 H 13.942984 4.520699 6.127514 4.696286 6.453959 41 H 12.943879 5.785604 6.577217 6.217409 5.484788 42 H 12.000576 4.678429 3.636500 2.534681 6.707153 43 H 6.618987 5.166602 4.632104 5.206478 5.932547 44 H 11.472952 6.864985 4.778286 5.186482 7.124797 45 H 4.587358 6.825832 5.997083 7.006763 6.639147 46 H 4.600729 5.592528 4.467625 5.939412 3.821951 47 H 2.674336 8.951074 7.786645 9.075149 8.138869 48 H 2.673181 8.067936 6.701191 8.300455 6.074069 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095290 4.632516 2.390032 0.000000 40 H 4.975791 6.201095 5.988404 4.955787 0.000000 41 H 4.460376 6.230054 4.724911 2.501819 4.297649 42 H 6.205290 6.991499 4.582172 5.346282 4.212397 43 H 6.842732 5.655001 6.600567 8.272124 9.365274 44 H 7.148476 8.296884 3.768105 4.599087 6.604735 45 H 7.950777 6.661165 7.482021 9.248874 11.196673 46 H 5.533216 4.945321 4.345667 5.923614 9.468726 47 H 9.688942 8.460600 8.858939 10.691131 13.301307 48 H 7.840322 7.199114 6.449400 8.003737 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127933 0.000000 43 H 10.431175 7.513008 0.000000 44 H 5.503106 4.168857 9.340957 0.000000 45 H 11.600622 9.310514 2.267132 10.392931 0.000000 46 H 8.400483 8.022443 4.774023 7.655019 4.295394 47 H 13.147670 11.271222 4.702808 11.667651 2.461276 48 H 10.446549 10.255625 6.322283 9.330466 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731921690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003157 -0.000002018 2 9 0.000000515 -0.000002421 -0.000000070 3 9 -0.000000219 0.000001283 0.000000633 4 8 -0.000000321 0.000001362 0.000000665 5 7 0.000000097 -0.000001262 0.000003189 6 7 0.000000165 -0.000000230 -0.000001474 7 7 -0.000000225 0.000000355 0.000003648 8 7 0.000000149 -0.000001323 0.000005234 9 7 -0.000000374 0.000002777 -0.000001130 10 6 0.000000154 -0.000000029 0.000000219 11 6 0.000000232 -0.000000455 -0.000001515 12 6 0.000000279 -0.000001515 0.000001456 13 6 0.000000018 0.000000422 0.000000383 14 6 -0.000000033 0.000001025 -0.000002746 15 6 0.000000251 -0.000001067 -0.000001664 16 6 -0.000000002 -0.000000928 0.000000236 17 6 -0.000000559 0.000001938 0.000000461 18 6 0.000000392 -0.000001090 -0.000001775 19 6 0.000000050 -0.000000595 0.000000136 20 6 -0.000000539 0.000002235 0.000000813 21 6 -0.000000142 -0.000001748 0.000003938 22 6 0.000000714 -0.000002755 -0.000001964 23 6 -0.000000214 0.000000993 0.000000513 24 6 0.000000065 -0.000000315 -0.000001611 25 6 -0.000000528 0.000000091 0.000005458 26 6 0.000000355 -0.000001153 -0.000002001 27 6 -0.000000158 0.000001352 -0.000001034 28 6 0.000000255 -0.000000319 -0.000002035 29 6 -0.000000263 0.000002131 -0.000000795 30 6 -0.000000043 0.000001319 -0.000001390 31 6 -0.000000733 0.000001987 -0.000001023 32 1 0.000000400 -0.000001424 -0.000001937 33 1 0.000000201 -0.000001412 0.000001591 34 1 0.000000427 -0.000002602 0.000001061 35 1 -0.000000258 0.000002010 -0.000002397 36 1 -0.000000143 0.000001474 -0.000002708 37 1 0.000000109 0.000000673 -0.000004028 38 1 -0.000000458 0.000001573 0.000001897 39 1 -0.000000598 0.000002906 0.000000829 40 1 0.000000344 -0.000001592 0.000000053 41 1 -0.000000744 0.000003474 0.000001006 42 1 0.000000446 -0.000003163 0.000003455 43 1 0.000000912 -0.000003732 -0.000002018 44 1 -0.000000558 0.000000978 0.000006233 45 1 0.000000632 -0.000002434 -0.000002397 46 1 -0.000000352 0.000001993 -0.000000724 47 1 0.000000307 -0.000001036 -0.000002183 48 1 -0.000000672 0.000003404 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000066 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= -1.96D-11 DEPred=-3.20D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-9.05529952D-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: 0.44551 0.55449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64723 -0.00000 -0.00000 0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 0.00000 1.89556 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.562834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550694 2.613057 2 9 0 -3.555457 -0.924268 1.740460 3 9 0 -6.938800 -0.986727 -1.491124 4 8 0 -0.783506 0.306802 -1.221877 5 7 0 -2.203782 2.004655 0.784465 6 7 0 1.569204 -1.036955 0.238672 7 7 0 -1.994671 2.742599 -0.325337 8 7 0 -3.829724 3.466298 0.764781 9 7 0 8.696818 0.780411 -1.731139 10 6 0 -1.506663 -0.179500 -0.116718 11 6 0 -0.867567 -1.537868 0.290955 12 6 0 -1.387734 0.834069 1.046894 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783454 -2.491136 -0.903793 15 6 0 0.498720 -1.349538 0.899599 16 6 0 -3.934628 -0.764326 0.453204 17 6 0 -3.420329 -0.237607 -1.803042 18 6 0 2.669098 -0.932659 1.066654 19 6 0 -5.270063 -0.968425 0.152999 20 6 0 -4.752101 -0.433389 -2.158057 21 6 0 -3.306604 2.438594 1.412912 22 6 0 2.416192 -1.173732 2.389668 23 6 0 -5.651865 -0.795529 -1.168825 24 6 0 3.973883 -0.574161 0.479471 25 6 0 -2.993499 3.608017 -0.292619 26 6 0 5.158073 -0.666460 1.223109 27 6 0 4.034244 -0.131926 -0.848379 28 6 0 6.375326 -0.316925 0.660559 29 6 0 5.247053 0.218619 -1.422301 30 6 0 6.420956 0.127793 -0.666382 31 6 0 7.681616 0.489278 -1.256089 32 1 0 -1.519499 -1.969436 1.057616 33 1 0 -0.343402 1.144280 1.131718 34 1 0 -1.718780 0.407372 1.993559 35 1 0 -0.125091 -2.073253 -1.666086 36 1 0 -1.773498 -2.650981 -1.336788 37 1 0 -0.383535 -3.455389 -0.583194 38 1 0 -1.026492 1.241681 -1.341737 39 1 0 -2.695113 0.039236 -2.559145 40 1 0 -5.980298 -1.248884 0.920530 41 1 0 -5.093705 -0.310268 -3.178585 42 1 0 -3.674658 1.985542 2.322989 43 1 0 3.095484 -1.143379 3.228639 44 1 0 -3.115063 4.364791 -1.054199 45 1 0 5.135349 -1.025079 2.246353 46 1 0 3.117370 -0.064696 -1.421867 47 1 0 7.289546 -0.391550 1.238404 48 1 0 5.290711 0.563035 -2.449417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975470 3.364453 6.045417 2.987524 0.000000 6 N 2.561247 5.341368 8.682214 3.078007 4.876957 7 N 5.885804 4.488818 6.301694 2.864230 1.349055 8 N 7.044986 4.506023 5.880892 4.817537 2.186429 9 N 9.345259 12.848197 15.736992 9.505797 11.253893 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351333 2.387160 3.818179 12 C 3.569781 2.876075 6.369549 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138979 6.363685 2.815961 5.007962 15 C 1.744572 4.162241 7.820734 2.981312 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282197 17 C 6.219566 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260924 9.942678 4.323668 5.696701 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820159 3.387928 5.775733 4.225242 1.341441 22 C 1.715290 6.012012 10.129728 5.047109 5.832922 23 C 7.480433 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642226 11.096851 5.128686 6.701258 25 C 7.009108 4.999081 6.173611 4.079903 2.086752 26 C 4.698521 8.732681 12.401772 6.498273 7.843734 27 C 4.972869 8.058129 11.025039 4.852081 6.792946 28 C 6.073786 10.007772 13.503493 7.428423 8.888542 29 C 6.290298 9.423027 12.245514 6.034533 7.973374 30 C 6.755976 10.316421 13.431509 7.228062 8.945036 31 C 8.189677 11.715341 14.696611 8.467157 10.206925 32 H 2.789425 2.388258 6.068823 3.304396 4.041813 33 H 3.266485 3.868689 7.410787 2.536626 2.078904 34 H 3.217346 2.282697 6.429240 3.350206 2.061176 35 H 4.400415 4.969118 6.902013 2.509082 5.191868 36 H 4.818656 3.953020 5.428987 3.121181 5.134180 37 H 3.891857 4.676219 7.063295 3.836922 5.915730 38 H 5.159602 4.537283 6.320087 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348217 3.909476 40 H 6.953983 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423678 42 H 5.677667 2.969940 5.834078 4.872680 2.128590 43 H 2.451439 6.818923 11.089976 6.079201 6.630711 44 H 7.964979 5.998184 6.591708 4.683113 3.127517 45 H 4.424202 8.706101 12.639433 6.988231 8.073367 46 H 4.904723 7.434097 10.098589 3.923626 6.120848 47 H 6.774718 10.869679 14.500013 8.468461 9.801588 48 H 7.116435 9.900598 12.364507 6.202308 8.288769 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960583 13.052120 0.000000 10 C 3.212864 2.969904 4.411971 10.374913 0.000000 11 C 2.488273 4.469068 5.834428 10.046927 1.555572 12 C 3.591300 2.427730 3.601601 10.460331 1.547726 13 C 4.647680 3.294074 4.151069 11.797864 1.531821 14 C 2.992468 5.403114 6.896007 10.062955 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082657 4.243379 12.911661 2.561610 17 C 5.450045 3.619080 4.525508 12.160048 2.551310 18 C 1.380651 6.098843 7.853446 6.862628 4.405065 19 C 6.840147 4.972796 4.702725 14.201484 3.854650 20 C 6.787304 4.587939 4.959972 13.510329 3.842446 21 C 6.101786 2.198885 1.322839 12.518657 3.526183 22 C 2.315790 6.493428 7.948685 7.761829 4.760175 23 C 7.360922 5.157993 5.022170 14.445916 4.320777 24 C 2.460618 6.875481 8.792211 5.387743 5.526987 25 C 6.532710 1.321998 1.355525 12.113142 4.072702 26 C 3.739834 8.073481 9.903042 4.831535 6.815495 27 C 2.842037 6.699572 8.797242 4.832310 5.589208 28 C 4.878037 8.966020 10.884240 3.509086 7.921414 29 C 4.226331 7.747023 9.885273 3.508827 6.890264 30 C 5.071021 8.819087 10.875214 2.595990 7.952591 31 C 6.474973 9.978691 12.060576 1.158044 9.282775 32 H 3.328705 4.933722 5.913551 10.941295 2.140817 33 H 3.035355 2.721088 4.204860 9.489674 2.159667 34 H 3.997068 3.302526 3.914461 11.067846 2.200609 35 H 2.751845 5.337168 7.093662 9.272200 2.809909 36 H 4.032469 5.492054 6.787176 11.025311 2.769114 37 H 3.215194 6.409157 7.848758 10.085265 3.494348 38 H 3.798356 2.055042 4.152644 9.742030 1.936747 39 H 5.212520 3.576128 4.907197 11.446005 2.725015 40 H 7.583194 5.776621 5.184802 15.052146 4.715175 41 H 7.523302 5.202406 5.604483 13.909104 4.717944 42 H 6.401403 3.226317 2.155155 13.074468 3.916603 43 H 3.358685 7.324018 8.676302 7.724979 5.770636 44 H 7.265860 2.101910 2.150981 12.362303 4.910845 45 H 4.092471 8.464406 10.136077 5.635982 7.100383 46 H 2.469715 5.934328 8.093915 5.651556 4.806067 47 H 5.842801 9.922945 11.779026 3.488852 8.902506 48 H 4.861626 7.895505 10.096650 3.487798 7.224759 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489866 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548534 3.660883 1.395490 3.583316 4.888722 18 C 3.670965 4.424884 5.880403 4.269851 2.216357 19 C 4.441314 4.372701 2.449605 4.854392 5.829366 20 C 4.723043 4.816339 2.436794 4.643023 6.144893 21 C 4.797910 2.527950 3.431166 6.002970 5.393879 22 C 3.914111 4.506014 6.162182 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162049 6.512679 24 C 4.940031 5.572433 7.019643 5.312294 3.585314 25 C 5.598239 3.473840 4.010420 6.515942 6.180156 26 C 6.159269 6.717903 8.317090 6.569238 4.720257 27 C 5.225180 5.824349 7.024708 5.364621 4.127703 28 C 7.354373 7.857426 9.422434 7.643463 5.971426 29 C 6.588556 7.106061 8.298937 6.631639 5.513348 30 C 7.537472 8.025570 9.413560 7.669333 6.301403 31 C 8.921390 9.363531 10.722141 8.981336 7.721543 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172175 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691131 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735004 3.917207 2.133553 3.577348 4.908377 40 H 5.159447 5.044433 3.426071 5.646108 6.479833 41 H 5.604012 5.735712 3.423558 5.339394 6.999062 42 H 4.941998 2.860827 3.752122 6.229914 5.528642 43 H 4.948877 5.363727 7.158861 5.825770 3.494298 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334156 6.888088 8.583634 6.863306 4.839148 46 H 4.580799 5.215220 6.173498 4.623034 3.727915 47 H 8.291573 8.765501 10.410273 8.612235 6.866429 48 H 7.060299 7.543161 8.550199 6.972259 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402080 4.185372 6.869807 4.129205 4.805160 22 C 6.652099 7.247077 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534243 4.153599 7.384467 5.130803 4.785969 26 C 9.125762 9.106617 2.508054 10.487246 10.473688 27 C 8.099195 7.516196 2.484380 9.395351 8.888531 28 C 10.321740 10.101014 3.778911 11.674637 11.479451 29 C 9.422684 8.687728 3.763800 10.700485 10.047364 30 C 10.454065 9.913446 4.266663 11.770854 11.286152 31 C 11.808062 11.139152 5.704593 13.109402 12.500487 32 H 2.765945 3.846524 4.315012 3.985861 4.811414 33 H 4.123113 4.471007 3.659653 5.449166 5.722612 34 H 2.942032 4.210159 4.680631 4.229904 5.209974 35 H 4.551621 3.774513 4.071402 5.567805 4.933600 36 H 3.381423 2.958685 5.335337 4.156492 3.803192 37 H 4.574516 4.589583 4.290073 5.532190 5.540492 38 H 3.962718 2.851588 4.917873 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335485 4.693741 7.094893 3.997512 5.204987 43 H 7.567642 8.282153 2.213682 8.914738 9.544903 44 H 5.408493 4.672903 8.125115 5.877461 5.188538 45 H 9.249209 9.498281 2.735439 10.614045 10.840230 46 H 7.330488 6.551084 2.673395 8.581723 7.912426 47 H 11.257778 11.134429 4.655195 12.619614 12.511553 48 H 9.761864 8.771605 4.633866 10.983984 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756591 8.826066 0.000000 24 C 7.934324 2.536679 9.768362 0.000000 25 C 2.091511 7.702243 5.217840 8.162790 0.000000 26 C 9.018212 3.022597 11.072161 1.401364 9.328275 27 C 8.099941 3.766749 9.714101 1.400856 7.980301 28 C 10.094488 4.404393 12.174934 2.421961 10.202382 29 C 9.280720 4.948083 10.948934 2.422023 8.981698 30 C 10.212183 5.203033 12.118497 2.791753 10.044084 31 C 11.474510 6.616785 13.395524 4.229699 11.163014 32 H 4.769770 4.230505 4.838548 5.697218 5.924845 33 H 3.245749 3.817195 6.102060 4.692272 3.888669 34 H 2.642764 4.444636 5.188140 5.971790 4.134688 35 H 6.321315 4.869949 5.694303 4.863360 6.510838 36 H 5.984566 5.798469 4.302632 6.375293 6.461714 37 H 6.875158 4.677855 5.930693 5.330836 7.535784 38 H 3.770889 5.622248 5.057094 5.622973 3.251048 39 H 4.680606 7.217166 3.372270 7.354247 4.238204 40 H 4.581329 8.524380 2.163054 9.986766 5.829424 41 H 5.641968 9.388800 2.141532 9.781214 5.300247 42 H 1.081185 6.861772 4.882260 8.273501 3.152428 43 H 7.557390 1.079922 9.796673 2.941687 8.488271 44 H 3.135850 8.551622 5.751296 8.774881 1.080504 45 H 9.162873 2.726986 11.317249 2.161991 9.694851 46 H 7.454521 4.031056 8.803274 2.146684 7.218501 47 H 10.968982 5.068214 13.169588 3.406310 11.139191 48 H 9.609846 5.890329 11.100702 3.406704 9.085804 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805519 6.152505 8.075686 7.531520 8.391744 33 H 5.792526 4.971244 6.891910 6.215549 7.072690 34 H 7.002700 6.439311 8.235050 7.760577 8.567891 35 H 6.183715 4.662345 7.124141 5.845685 6.978161 36 H 7.651017 6.349334 8.708648 7.584857 8.678716 37 H 6.461444 5.534663 7.555069 6.775393 7.690722 38 H 6.961916 5.266995 7.824663 6.356926 7.560511 39 H 8.745054 6.945521 9.631522 8.025123 9.310913 40 H 11.157691 10.230722 12.393449 11.562692 12.577942 41 H 11.162469 9.422373 12.094533 10.502168 11.793662 42 H 9.287625 8.600489 10.443525 9.835962 10.691538 43 H 2.916140 4.304228 4.246813 5.302408 5.276915 44 H 9.947079 8.448396 10.720370 9.340836 10.442136 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398307 3.329253 0.000000 34 H 9.946575 2.562209 1.782545 0.000000 35 H 8.226745 3.061651 4.269413 4.699611 0.000000 36 H 9.963279 2.502437 4.747916 4.521916 1.777485 37 H 9.003324 2.488117 4.909123 4.831506 1.774753 38 H 8.740971 4.038715 2.567894 3.507069 3.450581 39 H 10.467903 4.300906 4.513772 4.670745 3.444587 40 H 13.942983 4.520699 6.127514 4.696287 6.453962 41 H 12.943882 5.785601 6.577218 6.217410 5.484788 42 H 12.000565 4.678433 3.636498 2.534680 6.707158 43 H 6.618985 5.166602 4.632106 5.206476 5.932546 44 H 11.472952 6.864985 4.778287 5.186482 7.124798 45 H 4.587358 6.825827 5.997103 7.006776 6.639132 46 H 4.600729 5.592533 4.467590 5.939388 3.821975 47 H 2.674336 8.951071 7.786658 9.075157 8.138859 48 H 2.673181 8.067940 6.701165 8.300436 6.074087 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095286 4.632513 2.390032 0.000000 40 H 4.975794 6.201097 5.988402 4.955787 0.000000 41 H 4.460373 6.230052 4.724910 2.501819 4.297649 42 H 6.205298 6.991503 4.582176 5.346293 4.212408 43 H 6.842732 5.655000 6.600571 8.272124 9.365272 44 H 7.148476 8.296885 3.768106 4.599092 6.604731 45 H 7.950762 6.661142 7.482036 9.248876 11.196674 46 H 5.533236 4.945352 4.345645 5.923611 9.468722 47 H 9.688932 8.460584 8.858953 10.691135 13.301309 48 H 7.840338 7.199138 6.449385 8.003736 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127949 0.000000 43 H 10.431175 7.513001 0.000000 44 H 5.503109 4.168857 9.340960 0.000000 45 H 11.600623 9.310528 2.267141 10.392961 0.000000 46 H 8.400483 8.022410 4.774017 7.654982 4.295394 47 H 13.147672 11.271231 4.702811 11.667676 2.461277 48 H 10.446551 10.255595 6.322278 9.330435 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731377718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000786 -0.000003149 -0.000001996 2 9 0.000000484 -0.000002410 -0.000000185 3 9 -0.000000333 0.000001276 0.000000606 4 8 -0.000000334 0.000001415 0.000000675 5 7 0.000000059 -0.000001110 0.000003132 6 7 -0.000000007 -0.000000203 -0.000001526 7 7 -0.000000345 0.000000176 0.000004076 8 7 -0.000000189 -0.000001228 0.000005290 9 7 -0.000000560 0.000002742 -0.000001056 10 6 -0.000000065 0.000000016 0.000000276 11 6 0.000000184 -0.000000429 -0.000001558 12 6 0.000000185 -0.000001375 0.000001477 13 6 -0.000000136 0.000000310 0.000000318 14 6 -0.000000038 0.000001006 -0.000002753 15 6 0.000000475 -0.000001072 -0.000001723 16 6 0.000000235 -0.000000883 0.000000122 17 6 -0.000000390 0.000001920 0.000000725 18 6 0.000000216 -0.000001123 -0.000001713 19 6 0.000000127 -0.000000608 0.000000254 20 6 -0.000000494 0.000002261 0.000000734 21 6 0.000000283 -0.000002061 0.000003845 22 6 0.000000681 -0.000002808 -0.000001823 23 6 -0.000000226 0.000000998 0.000000519 24 6 0.000000244 -0.000000316 -0.000001535 25 6 -0.000000266 0.000000144 0.000005216 26 6 0.000000452 -0.000001106 -0.000001942 27 6 -0.000000218 0.000001329 -0.000001166 28 6 0.000000123 -0.000000332 -0.000001855 29 6 -0.000000313 0.000002090 -0.000000925 30 6 -0.000000210 0.000001272 -0.000001315 31 6 -0.000000252 0.000002113 -0.000001226 32 1 0.000000407 -0.000001426 -0.000001928 33 1 0.000000176 -0.000001441 0.000001596 34 1 0.000000470 -0.000002581 0.000001013 35 1 -0.000000262 0.000002002 -0.000002392 36 1 -0.000000135 0.000001477 -0.000002705 37 1 0.000000112 0.000000655 -0.000004031 38 1 -0.000000422 0.000001535 0.000001869 39 1 -0.000000648 0.000002908 0.000000823 40 1 0.000000308 -0.000001603 0.000000059 41 1 -0.000000770 0.000003488 0.000000974 42 1 0.000000415 -0.000003137 0.000003438 43 1 0.000000883 -0.000003745 -0.000002060 44 1 -0.000000609 0.000001059 0.000006204 45 1 0.000000613 -0.000002359 -0.000002406 46 1 -0.000000363 0.000001927 -0.000000746 47 1 0.000000323 -0.000000967 -0.000002155 48 1 -0.000000660 0.000003353 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000038 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= -3.55D-11 DEPred=-2.56D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.25566485D-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: 0.61335 0.38665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.211079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550696 2.613056 2 9 0 -3.555457 -0.924271 1.740459 3 9 0 -6.938800 -0.986723 -1.491126 4 8 0 -0.783505 0.306803 -1.221875 5 7 0 -2.203782 2.004654 0.784467 6 7 0 1.569204 -1.036956 0.238671 7 7 0 -1.994668 2.742600 -0.325332 8 7 0 -3.829724 3.466296 0.764781 9 7 0 8.696817 0.780412 -1.731141 10 6 0 -1.506663 -0.179500 -0.116717 11 6 0 -0.867567 -1.537868 0.290955 12 6 0 -1.387734 0.834068 1.046895 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783454 -2.491136 -0.903793 15 6 0 0.498720 -1.349540 0.899598 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420329 -0.237604 -1.803041 18 6 0 2.669098 -0.932660 1.066654 19 6 0 -5.270063 -0.968425 0.152997 20 6 0 -4.752100 -0.433385 -2.158058 21 6 0 -3.306606 2.438591 1.412911 22 6 0 2.416192 -1.173735 2.389668 23 6 0 -5.651865 -0.795526 -1.168826 24 6 0 3.973883 -0.574161 0.479470 25 6 0 -2.993497 3.608018 -0.292615 26 6 0 5.158071 -0.666450 1.223111 27 6 0 4.034245 -0.131936 -0.848382 28 6 0 6.375325 -0.316914 0.660561 29 6 0 5.247054 0.218609 -1.422305 30 6 0 6.420955 0.127793 -0.666383 31 6 0 7.681615 0.489279 -1.256091 32 1 0 -1.519499 -1.969437 1.057615 33 1 0 -0.343402 1.144278 1.131721 34 1 0 -1.718781 0.407370 1.993560 35 1 0 -0.125091 -2.073253 -1.666087 36 1 0 -1.773499 -2.650980 -1.336789 37 1 0 -0.383535 -3.455389 -0.583195 38 1 0 -1.026490 1.241682 -1.341734 39 1 0 -2.695113 0.039240 -2.559144 40 1 0 -5.980299 -1.248885 0.920528 41 1 0 -5.093704 -0.310262 -3.178585 42 1 0 -3.674662 1.985538 2.322987 43 1 0 3.095485 -1.143383 3.228638 44 1 0 -3.115059 4.364793 -1.054195 45 1 0 5.135348 -1.025061 2.246358 46 1 0 3.117372 -0.064715 -1.421873 47 1 0 7.289543 -0.391531 1.238409 48 1 0 5.290713 0.563017 -2.449424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975470 3.364454 6.045416 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876956 7 N 5.885803 4.488820 6.301696 2.864230 1.349055 8 N 7.044986 4.506023 5.880888 4.817536 2.186429 9 N 9.345259 12.848197 15.736991 9.505796 11.253892 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569781 2.876075 6.369549 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138978 6.363686 2.815961 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260924 9.942678 4.323667 5.696700 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593084 21 C 5.820161 3.387928 5.775729 4.225241 1.341441 22 C 1.715290 6.012013 10.129729 5.047108 5.832922 23 C 7.480434 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642227 11.096851 5.128685 6.701257 25 C 7.009107 4.999083 6.173611 4.079903 2.086752 26 C 4.698521 8.732680 12.401772 6.498270 7.843729 27 C 4.972870 8.058131 11.025039 4.852082 6.792951 28 C 6.073786 10.007772 13.503492 7.428421 8.888537 29 C 6.290298 9.423028 12.245513 6.034533 7.973378 30 C 6.755977 10.316421 13.431508 7.228061 8.945036 31 C 8.189677 11.715342 14.696610 8.467156 10.206924 32 H 2.789425 2.388258 6.068824 3.304396 4.041813 33 H 3.266484 3.868689 7.410787 2.536626 2.078904 34 H 3.217347 2.282697 6.429239 3.350206 2.061176 35 H 4.400415 4.969118 6.902013 2.509083 5.191868 36 H 4.818656 3.953019 5.428988 3.121181 5.134180 37 H 3.891858 4.676218 7.063295 3.836922 5.915731 38 H 5.159601 4.537284 6.320088 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348216 3.909475 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423677 42 H 5.677670 2.969939 5.834071 4.872678 2.128590 43 H 2.451438 6.818924 11.089977 6.079200 6.630711 44 H 7.964978 5.998186 6.591709 4.683113 3.127517 45 H 4.424202 8.706100 12.639434 6.988227 8.073358 46 H 4.904723 7.434100 10.098588 3.923629 6.120858 47 H 6.774718 10.869678 14.500012 8.468458 9.801580 48 H 7.116436 9.900600 12.364506 6.202309 8.288776 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960580 13.052120 0.000000 10 C 3.212863 2.969905 4.411970 10.374912 0.000000 11 C 2.488273 4.469069 5.834428 10.046926 1.555572 12 C 3.591300 2.427730 3.601601 10.460331 1.547726 13 C 4.647680 3.294076 4.151068 11.797863 1.531821 14 C 2.992469 5.403115 6.896006 10.062955 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082659 4.243378 12.911660 2.561610 17 C 5.450045 3.619082 4.525505 12.160047 2.551310 18 C 1.380651 6.098841 7.853447 6.862628 4.405065 19 C 6.840147 4.972799 4.702723 14.201484 3.854650 20 C 6.787304 4.587941 4.959968 13.510327 3.842446 21 C 6.101786 2.198885 1.322839 12.518657 3.526182 22 C 2.315790 6.493427 7.948686 7.761829 4.760175 23 C 7.360922 5.157995 5.022167 14.445914 4.320777 24 C 2.460618 6.875479 8.792211 5.387743 5.526987 25 C 6.532709 1.321998 1.355525 12.113139 4.072702 26 C 3.739835 8.073474 9.903036 4.831535 6.815493 27 C 2.842037 6.699576 8.797248 4.832310 5.589209 28 C 4.878037 8.966013 10.884235 3.509086 7.921413 29 C 4.226330 7.747026 9.885278 3.508827 6.890265 30 C 5.071021 8.819084 10.875213 2.595990 7.952591 31 C 6.474973 9.978688 12.060576 1.158044 9.282774 32 H 3.328705 4.933723 5.913551 10.941295 2.140817 33 H 3.035355 2.721087 4.204861 9.489675 2.159667 34 H 3.997069 3.302526 3.914461 11.067847 2.200609 35 H 2.751845 5.337170 7.093661 9.272200 2.809909 36 H 4.032470 5.492055 6.787174 11.025310 2.769114 37 H 3.215194 6.409158 7.848757 10.085266 3.494348 38 H 3.798355 2.055042 4.152642 9.742028 1.936747 39 H 5.212520 3.576129 4.907192 11.446003 2.725015 40 H 7.583194 5.776623 5.184800 15.052146 4.715175 41 H 7.523302 5.202408 5.604478 13.909102 4.717944 42 H 6.401404 3.226317 2.155155 13.074470 3.916601 43 H 3.358685 7.324017 8.676304 7.724980 5.770636 44 H 7.265859 2.101910 2.150981 12.362299 4.910845 45 H 4.092472 8.464395 10.136068 5.635982 7.100381 46 H 2.469714 5.934338 8.093926 5.651556 4.806070 47 H 5.842801 9.922935 11.779018 3.488852 8.902504 48 H 4.861625 7.895512 10.096659 3.487798 7.224761 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424884 5.880403 4.269851 2.216357 19 C 4.441314 4.372701 2.449605 4.854391 5.829367 20 C 4.723044 4.816339 2.436794 4.643024 6.144893 21 C 4.797909 2.527950 3.431164 6.002968 5.393879 22 C 3.914111 4.506014 6.162182 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512680 24 C 4.940031 5.572434 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180156 26 C 6.159270 6.717900 8.317089 6.569241 4.720257 27 C 5.225179 5.824354 7.024709 5.364617 4.127703 28 C 7.354374 7.857423 9.422433 7.643465 5.971427 29 C 6.588555 7.106065 8.298938 6.631636 5.513348 30 C 7.537472 8.025571 9.413560 7.669334 6.301403 31 C 8.921390 9.363531 10.722140 8.981336 7.721543 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735004 3.917207 2.133553 3.577349 4.908378 40 H 5.159447 5.044433 3.426071 5.646107 6.479834 41 H 5.604013 5.735711 3.423558 5.339395 6.999063 42 H 4.941996 2.860827 3.752118 6.229912 5.528643 43 H 4.948877 5.363727 7.158861 5.825770 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334158 6.888081 8.583632 6.863312 4.839149 46 H 4.580797 5.215229 6.173499 4.623027 3.727914 47 H 8.291574 8.765496 10.410271 8.612239 6.866430 48 H 7.060298 7.543167 8.550200 6.972254 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185368 6.869808 4.129202 4.805156 22 C 6.652099 7.247077 1.368373 8.007707 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534245 4.153598 7.384466 5.130804 4.785969 26 C 9.125761 9.106616 2.508054 10.487246 10.473688 27 C 8.099196 7.516196 2.484381 9.395351 8.888531 28 C 10.321739 10.101012 3.778911 11.674637 11.479450 29 C 9.422684 8.687728 3.763800 10.700485 10.047364 30 C 10.454064 9.913444 4.266663 11.770854 11.286150 31 C 11.808062 11.139150 5.704593 13.109401 12.500485 32 H 2.765945 3.846525 4.315012 3.985861 4.811416 33 H 4.123113 4.471007 3.659653 5.449166 5.722612 34 H 2.942031 4.210159 4.680632 4.229904 5.209973 35 H 4.551621 3.774514 4.071402 5.567805 4.933601 36 H 3.381422 2.958686 5.335337 4.156491 3.803193 37 H 4.574516 4.589583 4.290074 5.532190 5.540493 38 H 3.962719 2.851588 4.917872 5.012655 4.165622 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335481 4.693736 7.094895 3.997506 5.204981 43 H 7.567642 8.282153 2.213682 8.914739 9.544904 44 H 5.408495 4.672903 8.125113 5.877463 5.188539 45 H 9.249208 9.498280 2.735440 10.614045 10.840230 46 H 7.330489 6.551085 2.673395 8.581724 7.912426 47 H 11.257777 11.134427 4.655195 12.619613 12.511551 48 H 9.761864 8.771604 4.633866 10.983984 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756587 8.826067 0.000000 24 C 7.934324 2.536680 9.768362 0.000000 25 C 2.091511 7.702242 5.217840 8.162788 0.000000 26 C 9.018208 3.022597 11.072161 1.401365 9.328267 27 C 8.099947 3.766750 9.714101 1.400856 7.980306 28 C 10.094485 4.404393 12.174934 2.421961 10.202375 29 C 9.280726 4.948084 10.948934 2.422023 8.981702 30 C 10.212184 5.203033 12.118496 2.791753 10.044082 31 C 11.474510 6.616785 13.395523 4.229699 11.163012 32 H 4.769769 4.230505 4.838549 5.697218 5.924845 33 H 3.245750 3.817195 6.102060 4.692272 3.888669 34 H 2.642764 4.444637 5.188139 5.971792 4.134688 35 H 6.321314 4.869949 5.694303 4.863361 6.510838 36 H 5.984564 5.798469 4.302633 6.375294 6.461714 37 H 6.875157 4.677856 5.930694 5.330837 7.535785 38 H 3.770888 5.622247 5.057094 5.622971 3.251048 39 H 4.680602 7.217166 3.372270 7.354246 4.238203 40 H 4.581327 8.524381 2.163054 9.986767 5.829425 41 H 5.641964 9.388800 2.141532 9.781214 5.300245 42 H 1.081185 6.861775 4.882254 8.273503 3.152428 43 H 7.557392 1.079922 9.796674 2.941687 8.488271 44 H 3.135850 8.551620 5.751297 8.774878 1.080504 45 H 9.162865 2.726985 11.317249 2.161991 9.694840 46 H 7.454531 4.031057 8.803274 2.146684 7.218511 47 H 10.968975 5.068214 13.169587 3.406310 11.139180 48 H 9.609854 5.890330 11.100701 3.406704 9.085812 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805520 6.152504 8.075687 7.531519 8.391744 33 H 5.792521 4.971250 6.891906 6.215554 7.072691 34 H 7.002698 6.439316 8.235048 7.760581 8.567892 35 H 6.183718 4.662341 7.124143 5.845682 6.978161 36 H 7.651020 6.349331 8.708650 7.584854 8.678716 37 H 6.461449 5.534658 7.555074 6.775389 7.690722 38 H 6.961911 5.266997 7.824658 6.356927 7.560509 39 H 8.745053 6.945520 9.631520 8.025122 9.310912 40 H 11.157691 10.230723 12.393449 11.562692 12.577942 41 H 11.162468 9.422372 12.094532 10.502166 11.793661 42 H 9.287623 8.600495 10.443523 9.835968 10.691540 43 H 2.916139 4.304230 4.246813 5.302410 5.276916 44 H 9.947071 8.448400 10.720361 9.340839 10.442132 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398307 3.329252 0.000000 34 H 9.946577 2.562209 1.782545 0.000000 35 H 8.226744 3.061651 4.269414 4.699612 0.000000 36 H 9.963278 2.502437 4.747916 4.521916 1.777485 37 H 9.003324 2.488117 4.909123 4.831506 1.774753 38 H 8.740969 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300907 4.513772 4.670745 3.444588 40 H 13.942983 4.520699 6.127514 4.696286 6.453961 41 H 12.943880 5.785603 6.577218 6.217409 5.484788 42 H 12.000567 4.678431 3.636499 2.534681 6.707156 43 H 6.618986 5.166602 4.632106 5.206478 5.932546 44 H 11.472948 6.864985 4.778287 5.186482 7.124798 45 H 4.587358 6.825829 5.997095 7.006771 6.639138 46 H 4.600729 5.592531 4.467602 5.939396 3.821967 47 H 2.674336 8.951072 7.786652 9.075153 8.138862 48 H 2.673181 8.067938 6.701172 8.300442 6.074081 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095288 4.632515 2.390032 0.000000 40 H 4.975793 6.201097 5.988403 4.955787 0.000000 41 H 4.460374 6.230053 4.724910 2.501819 4.297649 42 H 6.205295 6.991502 4.582174 5.346288 4.212403 43 H 6.842732 5.655000 6.600570 8.272124 9.365274 44 H 7.148477 8.296885 3.768106 4.599091 6.604734 45 H 7.950768 6.661151 7.482030 9.248875 11.196674 46 H 5.533229 4.945342 4.345652 5.923611 9.468723 47 H 9.688936 8.460591 8.858946 10.691133 13.301308 48 H 7.840333 7.199131 6.449389 8.003736 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127942 0.000000 43 H 10.431175 7.513004 0.000000 44 H 5.503109 4.168857 9.340959 0.000000 45 H 11.600622 9.310523 2.267138 10.392948 0.000000 46 H 8.400482 8.022421 4.774019 7.654993 4.295394 47 H 13.147671 11.271227 4.702810 11.667664 2.461276 48 H 10.446550 10.255604 6.322280 9.330442 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731464366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 -0.000003169 -0.000001978 2 9 0.000000482 -0.000002410 -0.000000206 3 9 -0.000000357 0.000001268 0.000000599 4 8 -0.000000334 0.000001459 0.000000684 5 7 -0.000000046 -0.000001039 0.000003025 6 7 -0.000000068 -0.000000224 -0.000001578 7 7 -0.000000357 0.000000064 0.000004131 8 7 -0.000000204 -0.000001145 0.000005382 9 7 -0.000000548 0.000002735 -0.000001051 10 6 -0.000000116 0.000000026 0.000000298 11 6 0.000000159 -0.000000423 -0.000001555 12 6 0.000000146 -0.000001328 0.000001478 13 6 -0.000000194 0.000000313 0.000000315 14 6 -0.000000036 0.000001021 -0.000002754 15 6 0.000000537 -0.000001046 -0.000001745 16 6 0.000000311 -0.000000826 0.000000091 17 6 -0.000000341 0.000001908 0.000000800 18 6 0.000000139 -0.000001184 -0.000001698 19 6 0.000000132 -0.000000610 0.000000281 20 6 -0.000000467 0.000002268 0.000000704 21 6 0.000000432 -0.000002193 0.000003913 22 6 0.000000644 -0.000002781 -0.000001749 23 6 -0.000000234 0.000000978 0.000000522 24 6 0.000000279 -0.000000310 -0.000001526 25 6 -0.000000229 0.000000100 0.000005100 26 6 0.000000553 -0.000001156 -0.000001918 27 6 -0.000000222 0.000001414 -0.000001243 28 6 0.000000141 -0.000000346 -0.000002004 29 6 -0.000000199 0.000002151 -0.000000850 30 6 -0.000000165 0.000001274 -0.000001306 31 6 -0.000000400 0.000002081 -0.000001175 32 1 0.000000409 -0.000001433 -0.000001926 33 1 0.000000170 -0.000001447 0.000001593 34 1 0.000000483 -0.000002577 0.000000997 35 1 -0.000000261 0.000002001 -0.000002393 36 1 -0.000000124 0.000001480 -0.000002695 37 1 0.000000116 0.000000659 -0.000004028 38 1 -0.000000408 0.000001513 0.000001861 39 1 -0.000000664 0.000002896 0.000000819 40 1 0.000000300 -0.000001601 0.000000062 41 1 -0.000000776 0.000003479 0.000000968 42 1 0.000000410 -0.000003107 0.000003441 43 1 0.000000884 -0.000003733 -0.000002066 44 1 -0.000000621 0.000001070 0.000006193 45 1 0.000000603 -0.000002411 -0.000002426 46 1 -0.000000395 0.000001968 -0.000000725 47 1 0.000000306 -0.000001019 -0.000002174 48 1 -0.000000684 0.000003393 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000059 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= -1.36D-11 DEPred=-6.21D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.48830380D-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: 0.45273 0.54727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 -0.00000 0.00000 -3.12663 D87 3.13889 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 0.00710 0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95704 0.00000 0.00001 -0.00000 0.00000 -2.95704 D90 0.18462 0.00000 0.00001 -0.00000 0.00000 0.18463 D91 0.19272 0.00000 0.00001 -0.00000 0.00000 0.19272 D92 -2.94880 0.00000 0.00001 -0.00000 0.00001 -2.94880 D93 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12056 0.00000 0.00000 -0.00000 0.00000 -3.12056 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D111 3.12436 0.00000 -0.00000 0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.760655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550698 2.613056 2 9 0 -3.555457 -0.924268 1.740460 3 9 0 -6.938801 -0.986724 -1.491124 4 8 0 -0.783506 0.306801 -1.221877 5 7 0 -2.203780 2.004655 0.784465 6 7 0 1.569203 -1.036956 0.238671 7 7 0 -1.994668 2.742598 -0.325337 8 7 0 -3.829721 3.466299 0.764781 9 7 0 8.696816 0.780416 -1.731138 10 6 0 -1.506664 -0.179500 -0.116718 11 6 0 -0.867568 -1.537869 0.290955 12 6 0 -1.387734 0.834068 1.046894 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783455 -2.491138 -0.903793 15 6 0 0.498719 -1.349540 0.899598 16 6 0 -3.934628 -0.764326 0.453204 17 6 0 -3.420329 -0.237607 -1.803041 18 6 0 2.669097 -0.932660 1.066654 19 6 0 -5.270064 -0.968424 0.152999 20 6 0 -4.752101 -0.433388 -2.158057 21 6 0 -3.306602 2.438595 1.412912 22 6 0 2.416192 -1.173736 2.389668 23 6 0 -5.651865 -0.795527 -1.168824 24 6 0 3.973882 -0.574161 0.479470 25 6 0 -2.993496 3.608017 -0.292619 26 6 0 5.158072 -0.666456 1.223110 27 6 0 4.034243 -0.131929 -0.848380 28 6 0 6.375325 -0.316919 0.660560 29 6 0 5.247053 0.218616 -1.422302 30 6 0 6.420955 0.127795 -0.666382 31 6 0 7.681614 0.489282 -1.256089 32 1 0 -1.519499 -1.969437 1.057616 33 1 0 -0.343401 1.144278 1.131718 34 1 0 -1.718780 0.407371 1.993558 35 1 0 -0.125091 -2.073255 -1.666086 36 1 0 -1.773499 -2.650982 -1.336788 37 1 0 -0.383536 -3.455390 -0.583194 38 1 0 -1.026491 1.241679 -1.341737 39 1 0 -2.695113 0.039236 -2.559145 40 1 0 -5.980299 -1.248883 0.920530 41 1 0 -5.093705 -0.310266 -3.178585 42 1 0 -3.674656 1.985544 2.322989 43 1 0 3.095485 -1.143385 3.228638 44 1 0 -3.115059 4.364791 -1.054199 45 1 0 5.135348 -1.025072 2.246355 46 1 0 3.117370 -0.064704 -1.421869 47 1 0 7.289544 -0.391540 1.238406 48 1 0 5.290711 0.563030 -2.449419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975472 3.364453 6.045417 2.987523 0.000000 6 N 2.561247 5.341368 8.682214 3.078006 4.876955 7 N 5.885805 4.488818 6.301694 2.864229 1.349055 8 N 7.044988 4.506024 5.880892 4.817537 2.186429 9 N 9.345259 12.848196 15.736991 9.505796 11.253889 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351333 2.387160 3.818179 12 C 3.569782 2.876075 6.369549 2.406330 1.450887 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138979 6.363686 2.815961 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260923 9.942678 4.323668 5.696700 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593085 21 C 5.820161 3.387930 5.775733 4.225242 1.341441 22 C 1.715290 6.012013 10.129729 5.047109 5.832923 23 C 7.480434 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642226 11.096851 5.128686 6.701256 25 C 7.009110 4.999082 6.173612 4.079903 2.086752 26 C 4.698521 8.732680 12.401772 6.498272 7.843731 27 C 4.972870 8.058129 11.025039 4.852081 6.792946 28 C 6.073786 10.007771 13.503493 7.428422 8.888538 29 C 6.290298 9.423026 12.245514 6.034532 7.973372 30 C 6.755977 10.316420 13.431508 7.228061 8.945033 31 C 8.189677 11.715341 14.696611 8.467156 10.206921 32 H 2.789425 2.388258 6.068824 3.304396 4.041813 33 H 3.266487 3.868689 7.410787 2.536626 2.078904 34 H 3.217348 2.282697 6.429240 3.350206 2.061176 35 H 4.400414 4.969118 6.902014 2.509082 5.191868 36 H 4.818655 3.953020 5.428988 3.121181 5.134180 37 H 3.891856 4.676219 7.063295 3.836922 5.915731 38 H 5.159603 4.537283 6.320088 0.973348 2.547328 39 H 6.418898 4.489447 4.494680 2.348216 3.909476 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423678 42 H 5.677670 2.969942 5.834078 4.872680 2.128590 43 H 2.451439 6.818923 11.089976 6.079202 6.630713 44 H 7.964981 5.998185 6.591708 4.683113 3.127517 45 H 4.424202 8.706101 12.639434 6.988229 8.073362 46 H 4.904723 7.434097 10.098589 3.923626 6.120849 47 H 6.774718 10.869678 14.500013 8.468459 9.801583 48 H 7.116436 9.900597 12.364506 6.202307 8.288769 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960578 13.052115 0.000000 10 C 3.212863 2.969904 4.411971 10.374911 0.000000 11 C 2.488272 4.469068 5.834429 10.046927 1.555572 12 C 3.591299 2.427730 3.601601 10.460329 1.547726 13 C 4.647680 3.294074 4.151070 11.797863 1.531821 14 C 2.992469 5.403114 6.896008 10.062957 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082657 4.243380 12.911660 2.561610 17 C 5.450045 3.619080 4.525509 12.160047 2.551309 18 C 1.380651 6.098842 7.853445 6.862628 4.405065 19 C 6.840147 4.972797 4.702726 14.201484 3.854650 20 C 6.787304 4.587939 4.959972 13.510328 3.842446 21 C 6.101784 2.198885 1.322839 12.518652 3.526183 22 C 2.315790 6.493429 7.948686 7.761829 4.760175 23 C 7.360922 5.157993 5.022171 14.445915 4.320777 24 C 2.460619 6.875479 8.792209 5.387743 5.526987 25 C 6.532708 1.321998 1.355526 12.113136 4.072702 26 C 3.739835 8.073477 9.903037 4.831535 6.815494 27 C 2.842037 6.699572 8.797242 4.832310 5.589208 28 C 4.878037 8.966015 10.884234 3.509086 7.921413 29 C 4.226331 7.747021 9.885271 3.508827 6.890263 30 C 5.071022 8.819083 10.875209 2.595990 7.952590 31 C 6.474973 9.978686 12.060571 1.158044 9.282774 32 H 3.328705 4.933722 5.913552 10.941295 2.140817 33 H 3.035354 2.721088 4.204860 9.489672 2.159667 34 H 3.997067 3.302525 3.914461 11.067844 2.200609 35 H 2.751845 5.337168 7.093663 9.272201 2.809909 36 H 4.032470 5.492054 6.787176 11.025312 2.769114 37 H 3.215195 6.409157 7.848758 10.085268 3.494348 38 H 3.798355 2.055041 4.152644 9.742027 1.936747 39 H 5.212520 3.576128 4.907197 11.446003 2.725015 40 H 7.583194 5.776621 5.184803 15.052146 4.715175 41 H 7.523302 5.202406 5.604483 13.909103 4.717944 42 H 6.401402 3.226317 2.155155 13.074464 3.916603 43 H 3.358685 7.324020 8.676304 7.724979 5.770637 44 H 7.265859 2.101910 2.150981 12.362297 4.910845 45 H 4.092472 8.464401 10.136071 5.635982 7.100382 46 H 2.469715 5.934329 8.093917 5.651556 4.806068 47 H 5.842801 9.922939 11.779019 3.488852 8.902505 48 H 4.861626 7.895505 10.096649 3.487798 7.224759 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507533 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548534 3.660883 1.395490 3.583316 4.888722 18 C 3.670965 4.424884 5.880403 4.269851 2.216356 19 C 4.441314 4.372701 2.449605 4.854392 5.829367 20 C 4.723044 4.816339 2.436794 4.643024 6.144893 21 C 4.797910 2.527950 3.431167 6.002970 5.393879 22 C 3.914111 4.506015 6.162183 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162050 6.512680 24 C 4.940031 5.572432 7.019642 5.312295 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180156 26 C 6.159270 6.717901 8.317089 6.569240 4.720257 27 C 5.225179 5.824349 7.024708 5.364620 4.127703 28 C 7.354374 7.857423 9.422433 7.643465 5.971427 29 C 6.588556 7.106060 8.298937 6.631639 5.513348 30 C 7.537472 8.025568 9.413560 7.669335 6.301404 31 C 8.921390 9.363529 10.722140 8.981337 7.721543 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735004 3.917207 2.133553 3.577348 4.908378 40 H 5.159447 5.044433 3.426071 5.646108 6.479834 41 H 5.604012 5.735712 3.423558 5.339395 6.999063 42 H 4.941998 2.860827 3.752122 6.229915 5.528642 43 H 4.948877 5.363728 7.158861 5.825770 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037777 45 H 6.334157 6.888084 8.583633 6.863309 4.839149 46 H 4.580798 5.215222 6.173498 4.623032 3.727915 47 H 8.291574 8.765497 10.410272 8.612238 6.866429 48 H 7.060299 7.543161 8.550199 6.972259 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402082 4.185372 6.869806 4.129206 4.805161 22 C 6.652099 7.247077 1.368373 8.007707 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534244 4.153599 7.384466 5.130804 4.785970 26 C 9.125762 9.106617 2.508055 10.487246 10.473688 27 C 8.099195 7.516196 2.484381 9.395350 8.888531 28 C 10.321739 10.101013 3.778912 11.674637 11.479450 29 C 9.422683 8.687728 3.763800 10.700485 10.047364 30 C 10.454064 9.913445 4.266663 11.770854 11.286151 31 C 11.808061 11.139151 5.704593 13.109401 12.500486 32 H 2.765945 3.846524 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659652 5.449166 5.722612 34 H 2.942032 4.210159 4.680631 4.229904 5.209974 35 H 4.551621 3.774514 4.071402 5.567806 4.933601 36 H 3.381423 2.958686 5.335337 4.156492 3.803193 37 H 4.574516 4.589583 4.290074 5.532190 5.540492 38 H 3.962718 2.851588 4.917872 5.012654 4.165622 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335486 4.693741 7.094892 3.997513 5.204987 43 H 7.567642 8.282154 2.213682 8.914739 9.544904 44 H 5.408494 4.672903 8.125114 5.877462 5.188539 45 H 9.249208 9.498280 2.735440 10.614045 10.840230 46 H 7.330488 6.551084 2.673395 8.581723 7.912426 47 H 11.257777 11.134428 4.655195 12.619613 12.511552 48 H 9.761863 8.771604 4.633866 10.983983 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837643 0.000000 23 C 4.756592 8.826067 0.000000 24 C 7.934322 2.536680 9.768362 0.000000 25 C 2.091511 7.702244 5.217841 8.162788 0.000000 26 C 9.018208 3.022597 11.072161 1.401365 9.328270 27 C 8.099941 3.766750 9.714101 1.400857 7.980301 28 C 10.094483 4.404393 12.174934 2.421960 10.202377 29 C 9.280719 4.948084 10.948934 2.422023 8.981696 30 C 10.212180 5.203033 12.118497 2.791753 10.044080 31 C 11.474506 6.616785 13.395523 4.229699 11.163009 32 H 4.769771 4.230505 4.838548 5.697218 5.924845 33 H 3.245749 3.817196 6.102060 4.692270 3.888669 34 H 2.642763 4.444637 5.188139 5.971790 4.134688 35 H 6.321315 4.869948 5.694303 4.863361 6.510838 36 H 5.984567 5.798469 4.302633 6.375294 6.461714 37 H 6.875159 4.677855 5.930694 5.330838 7.535785 38 H 3.770889 5.622249 5.057094 5.622971 3.251048 39 H 4.680606 7.217166 3.372270 7.354247 4.238204 40 H 4.581330 8.524381 2.163054 9.986766 5.829425 41 H 5.641969 9.388800 2.141532 9.781214 5.300247 42 H 1.081185 6.861773 4.882261 8.273499 3.152428 43 H 7.557391 1.079922 9.796674 2.941687 8.488272 44 H 3.135850 8.551623 5.751297 8.774878 1.080504 45 H 9.162867 2.726986 11.317249 2.161991 9.694845 46 H 7.454522 4.031057 8.803274 2.146684 7.218502 47 H 10.968976 5.068214 13.169588 3.406310 11.139184 48 H 9.609845 5.890329 11.100702 3.406704 9.085803 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805520 6.152504 8.075687 7.531520 8.391744 33 H 5.792522 4.971244 6.891906 6.215548 7.072688 34 H 7.002698 6.439312 8.235048 7.760577 8.567889 35 H 6.183717 4.662344 7.124143 5.845685 6.978162 36 H 7.651019 6.349334 8.708650 7.584857 8.678717 37 H 6.461448 5.534663 7.555073 6.775394 7.690724 38 H 6.961913 5.266994 7.824660 6.356925 7.560508 39 H 8.745054 6.945521 9.631521 8.025122 9.310913 40 H 11.157691 10.230722 12.393449 11.562691 12.577942 41 H 11.162469 9.422372 12.094533 10.502167 11.793662 42 H 9.287622 8.600489 10.443521 9.835961 10.691535 43 H 2.916140 4.304229 4.246813 5.302409 5.276915 44 H 9.947074 8.448395 10.720364 9.340834 10.442131 45 H 1.084505 3.404045 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398304 3.329252 0.000000 34 H 9.946574 2.562210 1.782545 0.000000 35 H 8.226746 3.061651 4.269413 4.699612 0.000000 36 H 9.963280 2.502437 4.747916 4.521916 1.777485 37 H 9.003326 2.488117 4.909122 4.831506 1.774753 38 H 8.740968 4.038715 2.567894 3.507069 3.450581 39 H 10.467902 4.300906 4.513772 4.670745 3.444588 40 H 13.942982 4.520699 6.127514 4.696287 6.453962 41 H 12.943881 5.785602 6.577218 6.217410 5.484788 42 H 12.000561 4.678434 3.636497 2.534680 6.707159 43 H 6.618985 5.166602 4.632107 5.206478 5.932546 44 H 11.472946 6.864985 4.778287 5.186482 7.124798 45 H 4.587358 6.825828 5.997099 7.006773 6.639134 46 H 4.600729 5.592532 4.467593 5.939390 3.821973 47 H 2.674336 8.951072 7.786654 9.075154 8.138861 48 H 2.673181 8.067939 6.701165 8.300436 6.074086 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095287 4.632514 2.390032 0.000000 40 H 4.975794 6.201097 5.988403 4.955787 0.000000 41 H 4.460374 6.230052 4.724910 2.501819 4.297649 42 H 6.205299 6.991504 4.582176 5.346293 4.212410 43 H 6.842731 5.654999 6.600572 8.272125 9.365273 44 H 7.148476 8.296885 3.768106 4.599092 6.604733 45 H 7.950765 6.661147 7.482034 9.248876 11.196674 46 H 5.533234 4.945349 4.345646 5.923611 9.468722 47 H 9.688935 8.460589 8.858949 10.691134 13.301308 48 H 7.840337 7.199137 6.449384 8.003736 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127949 0.000000 43 H 10.431176 7.513002 0.000000 44 H 5.503109 4.168857 9.340961 0.000000 45 H 11.600623 9.310524 2.267140 10.392955 0.000000 46 H 8.400483 8.022412 4.774018 7.654984 4.295394 47 H 13.147672 11.271226 4.702811 11.667669 2.461277 48 H 10.446551 10.255595 6.322279 9.330434 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731003598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2466 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 -0.000003167 -0.000001973 2 9 0.000000517 -0.000002437 -0.000000120 3 9 -0.000000272 0.000001284 0.000000618 4 8 -0.000000309 0.000001407 0.000000658 5 7 0.000000079 -0.000001166 0.000003128 6 7 0.000000195 -0.000000174 -0.000001479 7 7 -0.000000266 0.000000310 0.000003922 8 7 -0.000000055 -0.000001306 0.000005265 9 7 -0.000000522 0.000002742 -0.000001078 10 6 -0.000000006 0.000000017 0.000000222 11 6 0.000000199 -0.000000433 -0.000001553 12 6 0.000000211 -0.000001452 0.000001466 13 6 -0.000000037 0.000000361 0.000000371 14 6 -0.000000035 0.000001033 -0.000002732 15 6 0.000000288 -0.000001116 -0.000001674 16 6 0.000000109 -0.000000877 0.000000167 17 6 -0.000000454 0.000001924 0.000000603 18 6 0.000000420 -0.000001108 -0.000001712 19 6 0.000000093 -0.000000611 0.000000202 20 6 -0.000000521 0.000002256 0.000000753 21 6 0.000000053 -0.000001945 0.000003889 22 6 0.000000675 -0.000002746 -0.000002024 23 6 -0.000000227 0.000000985 0.000000537 24 6 0.000000146 -0.000000313 -0.000001573 25 6 -0.000000342 0.000000108 0.000005285 26 6 0.000000262 -0.000001096 -0.000002014 27 6 -0.000000197 0.000001272 -0.000000993 28 6 0.000000154 -0.000000373 -0.000001720 29 6 -0.000000511 0.000002081 -0.000000988 30 6 -0.000000271 0.000001254 -0.000001297 31 6 -0.000000119 0.000002161 -0.000001284 32 1 0.000000394 -0.000001432 -0.000001910 33 1 0.000000204 -0.000001435 0.000001586 34 1 0.000000450 -0.000002595 0.000001052 35 1 -0.000000256 0.000002007 -0.000002403 36 1 -0.000000143 0.000001478 -0.000002704 37 1 0.000000112 0.000000662 -0.000004026 38 1 -0.000000446 0.000001537 0.000001896 39 1 -0.000000634 0.000002917 0.000000813 40 1 0.000000325 -0.000001599 0.000000050 41 1 -0.000000756 0.000003487 0.000000991 42 1 0.000000421 -0.000003155 0.000003445 43 1 0.000000884 -0.000003740 -0.000002052 44 1 -0.000000586 0.000001021 0.000006235 45 1 0.000000637 -0.000002360 -0.000002400 46 1 -0.000000319 0.000001934 -0.000000746 47 1 0.000000361 -0.000000964 -0.000002157 48 1 -0.000000630 0.000003361 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000044 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= 4.18D-11 DEPred=-5.76D-12 R=-7.26D+00 Trust test=-7.26D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.51748570D-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: 0.53266 0.46734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 0.00000 -0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 0.00000 2.13462 A63 2.11792 -0.00000 -0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 -0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A71 2.07697 -0.00000 -0.00000 0.00000 -0.00000 2.07697 A72 2.10571 0.00000 0.00000 -0.00000 0.00000 2.10571 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.338523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550697 2.613056 2 9 0 -3.555457 -0.924270 1.740459 3 9 0 -6.938800 -0.986723 -1.491125 4 8 0 -0.783505 0.306802 -1.221876 5 7 0 -2.203781 2.004654 0.784466 6 7 0 1.569204 -1.036956 0.238672 7 7 0 -1.994667 2.742599 -0.325334 8 7 0 -3.829723 3.466297 0.764780 9 7 0 8.696816 0.780415 -1.731140 10 6 0 -1.506663 -0.179500 -0.116717 11 6 0 -0.867567 -1.537869 0.290956 12 6 0 -1.387734 0.834068 1.046895 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783455 -2.491137 -0.903792 15 6 0 0.498720 -1.349540 0.899599 16 6 0 -3.934628 -0.764327 0.453204 17 6 0 -3.420329 -0.237605 -1.803041 18 6 0 2.669097 -0.932660 1.066654 19 6 0 -5.270063 -0.968424 0.152998 20 6 0 -4.752100 -0.433386 -2.158058 21 6 0 -3.306604 2.438593 1.412911 22 6 0 2.416192 -1.173736 2.389668 23 6 0 -5.651865 -0.795526 -1.168825 24 6 0 3.973883 -0.574161 0.479470 25 6 0 -2.993496 3.608017 -0.292617 26 6 0 5.158072 -0.666454 1.223110 27 6 0 4.034244 -0.131932 -0.848381 28 6 0 6.375325 -0.316917 0.660560 29 6 0 5.247053 0.218613 -1.422304 30 6 0 6.420955 0.127795 -0.666383 31 6 0 7.681614 0.489281 -1.256090 32 1 0 -1.519499 -1.969437 1.057616 33 1 0 -0.343402 1.144278 1.131720 34 1 0 -1.718781 0.407371 1.993559 35 1 0 -0.125092 -2.073254 -1.666086 36 1 0 -1.773500 -2.650981 -1.336788 37 1 0 -0.383536 -3.455390 -0.583193 38 1 0 -1.026490 1.241680 -1.341735 39 1 0 -2.695112 0.039238 -2.559144 40 1 0 -5.980299 -1.248884 0.920528 41 1 0 -5.093704 -0.310263 -3.178585 42 1 0 -3.674660 1.985541 2.322988 43 1 0 3.095485 -1.143384 3.228638 44 1 0 -3.115058 4.364792 -1.054198 45 1 0 5.135348 -1.025067 2.246356 46 1 0 3.117371 -0.064708 -1.421871 47 1 0 7.289544 -0.391536 1.238407 48 1 0 5.290711 0.563025 -2.449422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531299 4.239656 6.295503 0.000000 5 N 4.975471 3.364454 6.045416 2.987523 0.000000 6 N 2.561247 5.341368 8.682214 3.078006 4.876956 7 N 5.885804 4.488819 6.301695 2.864230 1.349055 8 N 7.044988 4.506024 5.880889 4.817536 2.186429 9 N 9.345259 12.848196 15.736990 9.505795 11.253890 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569782 2.876075 6.369549 2.406330 1.450887 13 C 4.990080 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138978 6.363685 2.815962 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308989 16 C 5.225166 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260924 9.942678 4.323667 5.696700 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593084 21 C 5.820162 3.387929 5.775730 4.225241 1.341441 22 C 1.715290 6.012013 10.129729 5.047108 5.832923 23 C 7.480434 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642227 11.096851 5.128685 6.701256 25 C 7.009109 4.999083 6.173612 4.079903 2.086752 26 C 4.698521 8.732681 12.401772 6.498270 7.843730 27 C 4.972870 8.058130 11.025038 4.852081 6.792948 28 C 6.073786 10.007772 13.503492 7.428421 8.888538 29 C 6.290299 9.423027 12.245513 6.034532 7.973374 30 C 6.755977 10.316420 13.431508 7.228060 8.945034 31 C 8.189677 11.715341 14.696610 8.467155 10.206922 32 H 2.789425 2.388257 6.068824 3.304396 4.041813 33 H 3.266485 3.868689 7.410787 2.536626 2.078904 34 H 3.217348 2.282697 6.429240 3.350206 2.061176 35 H 4.400415 4.969117 6.902013 2.509083 5.191868 36 H 4.818655 3.953019 5.428987 3.121182 5.134180 37 H 3.891856 4.676218 7.063295 3.836923 5.915730 38 H 5.159602 4.537283 6.320088 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348216 3.909476 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423677 42 H 5.677671 2.969940 5.834074 4.872678 2.128590 43 H 2.451438 6.818924 11.089977 6.079201 6.630712 44 H 7.964980 5.998186 6.591708 4.683112 3.127517 45 H 4.424202 8.706101 12.639434 6.988228 8.073361 46 H 4.904723 7.434098 10.098588 3.923627 6.120853 47 H 6.774718 10.869678 14.500012 8.468458 9.801582 48 H 7.116436 9.900598 12.364505 6.202308 8.288772 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960578 13.052117 0.000000 10 C 3.212863 2.969905 4.411970 10.374911 0.000000 11 C 2.488272 4.469069 5.834428 10.046927 1.555572 12 C 3.591300 2.427730 3.601601 10.460330 1.547726 13 C 4.647679 3.294075 4.151068 11.797863 1.531821 14 C 2.992469 5.403115 6.896006 10.062957 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082658 4.243379 12.911660 2.561610 17 C 5.450044 3.619081 4.525506 12.160046 2.551309 18 C 1.380651 6.098841 7.853446 6.862628 4.405065 19 C 6.840147 4.972798 4.702724 14.201483 3.854650 20 C 6.787304 4.587940 4.959969 13.510326 3.842446 21 C 6.101785 2.198885 1.322839 12.518654 3.526182 22 C 2.315790 6.493427 7.948686 7.761829 4.760175 23 C 7.360922 5.157994 5.022168 14.445914 4.320777 24 C 2.460619 6.875478 8.792210 5.387743 5.526987 25 C 6.532708 1.321998 1.355526 12.113137 4.072702 26 C 3.739835 8.073475 9.903037 4.831535 6.815494 27 C 2.842037 6.699573 8.797244 4.832310 5.589208 28 C 4.878037 8.966013 10.884235 3.509086 7.921413 29 C 4.226330 7.747023 9.885274 3.508827 6.890264 30 C 5.071022 8.819082 10.875211 2.595990 7.952590 31 C 6.474973 9.978686 12.060573 1.158044 9.282774 32 H 3.328705 4.933723 5.913551 10.941295 2.140817 33 H 3.035355 2.721087 4.204860 9.489673 2.159667 34 H 3.997068 3.302525 3.914461 11.067845 2.200609 35 H 2.751845 5.337169 7.093661 9.272201 2.809909 36 H 4.032470 5.492055 6.787174 11.025312 2.769114 37 H 3.215195 6.409158 7.848757 10.085267 3.494348 38 H 3.798354 2.055042 4.152643 9.742026 1.936747 39 H 5.212519 3.576128 4.907194 11.446002 2.725015 40 H 7.583194 5.776623 5.184801 15.052146 4.715175 41 H 7.523301 5.202407 5.604479 13.909102 4.717944 42 H 6.401403 3.226317 2.155155 13.074467 3.916602 43 H 3.358685 7.324018 8.676305 7.724979 5.770637 44 H 7.265858 2.101910 2.150981 12.362297 4.910845 45 H 4.092472 8.464397 10.136070 5.635982 7.100381 46 H 2.469714 5.934332 8.093920 5.651556 4.806068 47 H 5.842801 9.922936 11.779019 3.488852 8.902504 48 H 4.861625 7.895507 10.096653 3.487798 7.224760 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507533 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548535 3.660882 1.395490 3.583316 4.888722 18 C 3.670965 4.424884 5.880402 4.269851 2.216356 19 C 4.441314 4.372701 2.449605 4.854391 5.829367 20 C 4.723044 4.816339 2.436794 4.643023 6.144893 21 C 4.797909 2.527950 3.431165 6.002969 5.393879 22 C 3.914111 4.506015 6.162183 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162049 6.512680 24 C 4.940031 5.572433 7.019642 5.312295 3.585314 25 C 5.598238 3.473840 4.010421 6.515942 6.180156 26 C 6.159270 6.717901 8.317089 6.569241 4.720257 27 C 5.225179 5.824351 7.024708 5.364619 4.127703 28 C 7.354374 7.857423 9.422433 7.643465 5.971427 29 C 6.588556 7.106062 8.298937 6.631639 5.513348 30 C 7.537472 8.025569 9.413559 7.669335 6.301404 31 C 8.921390 9.363530 10.722139 8.981337 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735004 3.917207 2.133553 3.577349 4.908378 40 H 5.159447 5.044433 3.426071 5.646107 6.479834 41 H 5.604013 5.735712 3.423558 5.339395 6.999063 42 H 4.941997 2.860827 3.752120 6.229913 5.528643 43 H 4.948877 5.363728 7.158861 5.825770 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037777 45 H 6.334157 6.888083 8.583633 6.863310 4.839149 46 H 4.580798 5.215225 6.173498 4.623030 3.727914 47 H 8.291574 8.765497 10.410272 8.612238 6.866429 48 H 7.060298 7.543164 8.550198 6.972257 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383896 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402080 4.185370 6.869807 4.129203 4.805158 22 C 6.652100 7.247077 1.368373 8.007707 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534244 4.153598 7.384466 5.130804 4.785969 26 C 9.125762 9.106616 2.508055 10.487246 10.473687 27 C 8.099195 7.516195 2.484381 9.395350 8.888530 28 C 10.321739 10.101012 3.778912 11.674637 11.479450 29 C 9.422683 8.687727 3.763800 10.700484 10.047363 30 C 10.454064 9.913444 4.266663 11.770853 11.286150 31 C 11.808061 11.139150 5.704593 13.109401 12.500485 32 H 2.765945 3.846525 4.315012 3.985861 4.811416 33 H 4.123113 4.471007 3.659653 5.449165 5.722612 34 H 2.942032 4.210159 4.680632 4.229904 5.209974 35 H 4.551620 3.774513 4.071402 5.567805 4.933600 36 H 3.381421 2.958686 5.335337 4.156491 3.803193 37 H 4.574515 4.589583 4.290074 5.532190 5.540492 38 H 3.962718 2.851588 4.917872 5.012655 4.165622 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335483 4.693738 7.094894 3.997509 5.204983 43 H 7.567643 8.282153 2.213682 8.914739 9.544904 44 H 5.408494 4.672902 8.125113 5.877463 5.188538 45 H 9.249208 9.498280 2.735440 10.614045 10.840230 46 H 7.330488 6.551084 2.673395 8.581723 7.912425 47 H 11.257777 11.134427 4.655195 12.619613 12.511551 48 H 9.761863 8.771603 4.633866 10.983983 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756589 8.826067 0.000000 24 C 7.934323 2.536680 9.768362 0.000000 25 C 2.091511 7.702243 5.217840 8.162788 0.000000 26 C 9.018208 3.022597 11.072161 1.401365 9.328269 27 C 8.099944 3.766750 9.714100 1.400857 7.980302 28 C 10.094484 4.404393 12.174934 2.421960 10.202375 29 C 9.280722 4.948084 10.948933 2.422024 8.981698 30 C 10.212182 5.203033 12.118496 2.791753 10.044080 31 C 11.474508 6.616785 13.395522 4.229699 11.163010 32 H 4.769770 4.230505 4.838549 5.697218 5.924845 33 H 3.245749 3.817195 6.102060 4.692271 3.888669 34 H 2.642764 4.444637 5.188139 5.971791 4.134688 35 H 6.321314 4.869949 5.694302 4.863361 6.510838 36 H 5.984565 5.798469 4.302632 6.375294 6.461714 37 H 6.875158 4.677855 5.930694 5.330838 7.535784 38 H 3.770888 5.622247 5.057094 5.622970 3.251048 39 H 4.680603 7.217166 3.372270 7.354246 4.238203 40 H 4.581328 8.524381 2.163054 9.986767 5.829425 41 H 5.641965 9.388800 2.141532 9.781213 5.300246 42 H 1.081185 6.861775 4.882257 8.273501 3.152428 43 H 7.557392 1.079922 9.796674 2.941687 8.488272 44 H 3.135850 8.551621 5.751297 8.774877 1.080504 45 H 9.162867 2.726985 11.317249 2.161991 9.694842 46 H 7.454526 4.031057 8.803273 2.146684 7.218505 47 H 10.968976 5.068214 13.169587 3.406310 11.139182 48 H 9.609849 5.890329 11.100701 3.406705 9.085806 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805520 6.152504 8.075687 7.531520 8.391744 33 H 5.792522 4.971247 6.891906 6.215551 7.072689 34 H 7.002699 6.439314 8.235049 7.760579 8.567891 35 H 6.183717 4.662343 7.124143 5.845684 6.978162 36 H 7.651020 6.349333 8.708650 7.584856 8.678717 37 H 6.461449 5.534661 7.555074 6.775392 7.690724 38 H 6.961912 5.266995 7.824658 6.356925 7.560508 39 H 8.745053 6.945520 9.631520 8.025121 9.310911 40 H 11.157691 10.230722 12.393449 11.562691 12.577942 41 H 11.162468 9.422371 12.094532 10.502166 11.793660 42 H 9.287623 8.600492 10.443523 9.835964 10.691538 43 H 2.916139 4.304229 4.246813 5.302409 5.276915 44 H 9.947072 8.448397 10.720362 9.340835 10.442130 45 H 1.084505 3.404045 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398306 3.329252 0.000000 34 H 9.946575 2.562209 1.782545 0.000000 35 H 8.226746 3.061651 4.269414 4.699612 0.000000 36 H 9.963280 2.502437 4.747916 4.521916 1.777485 37 H 9.003326 2.488117 4.909123 4.831506 1.774753 38 H 8.740968 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300907 4.513772 4.670745 3.444587 40 H 13.942982 4.520699 6.127514 4.696287 6.453961 41 H 12.943880 5.785603 6.577218 6.217410 5.484788 42 H 12.000564 4.678432 3.636498 2.534680 6.707157 43 H 6.618985 5.166602 4.632106 5.206478 5.932546 44 H 11.472946 6.864985 4.778287 5.186482 7.124798 45 H 4.587358 6.825828 5.997097 7.006773 6.639136 46 H 4.600729 5.592532 4.467597 5.939393 3.821971 47 H 2.674336 8.951072 7.786653 9.075154 8.138862 48 H 2.673181 8.067939 6.701168 8.300439 6.074084 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095288 4.632515 2.390032 0.000000 40 H 4.975793 6.201097 5.988403 4.955787 0.000000 41 H 4.460374 6.230053 4.724910 2.501819 4.297649 42 H 6.205296 6.991502 4.582175 5.346290 4.212406 43 H 6.842731 5.655000 6.600570 8.272124 9.365274 44 H 7.148476 8.296885 3.768106 4.599091 6.604733 45 H 7.950767 6.661149 7.482031 9.248875 11.196674 46 H 5.533232 4.945346 4.345648 5.923610 9.468722 47 H 9.688935 8.460590 8.858947 10.691133 13.301309 48 H 7.840335 7.199135 6.449385 8.003735 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127944 0.000000 43 H 10.431175 7.513004 0.000000 44 H 5.503109 4.168857 9.340960 0.000000 45 H 11.600622 9.310525 2.267139 10.392951 0.000000 46 H 8.400481 8.022416 4.774019 7.654987 4.295394 47 H 13.147671 11.271227 4.702810 11.667666 2.461276 48 H 10.446549 10.255599 6.322279 9.330436 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731526428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2884 1273. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000003182 -0.000002009 2 9 0.000000527 -0.000002377 -0.000000106 3 9 -0.000000260 0.000001283 0.000000647 4 8 -0.000000339 0.000001378 0.000000652 5 7 0.000000078 -0.000001206 0.000003088 6 7 0.000000302 -0.000000134 -0.000001495 7 7 -0.000000459 0.000000127 0.000003686 8 7 0.000000109 -0.000001156 0.000005378 9 7 -0.000000418 0.000002805 -0.000001081 10 6 0.000000064 0.000000010 0.000000241 11 6 0.000000208 -0.000000441 -0.000001556 12 6 0.000000230 -0.000001463 0.000001459 13 6 -0.000000020 0.000000380 0.000000382 14 6 -0.000000034 0.000001026 -0.000002737 15 6 0.000000131 -0.000001124 -0.000001598 16 6 0.000000056 -0.000000918 0.000000180 17 6 -0.000000484 0.000001904 0.000000553 18 6 0.000000519 -0.000001076 -0.000001700 19 6 0.000000088 -0.000000569 0.000000194 20 6 -0.000000534 0.000002220 0.000000772 21 6 0.000000110 -0.000001812 0.000004010 22 6 0.000000706 -0.000002772 -0.000002081 23 6 -0.000000224 0.000000989 0.000000518 24 6 0.000000055 -0.000000324 -0.000001620 25 6 -0.000000411 0.000000063 0.000005308 26 6 0.000000203 -0.000001219 -0.000002067 27 6 -0.000000185 0.000001345 -0.000000884 28 6 0.000000234 -0.000000421 -0.000001821 29 6 -0.000000469 0.000002185 -0.000000906 30 6 -0.000000159 0.000001303 -0.000001365 31 6 -0.000000407 0.000002054 -0.000001188 32 1 0.000000403 -0.000001428 -0.000001927 33 1 0.000000203 -0.000001426 0.000001582 34 1 0.000000449 -0.000002592 0.000001059 35 1 -0.000000251 0.000002009 -0.000002402 36 1 -0.000000139 0.000001479 -0.000002708 37 1 0.000000110 0.000000663 -0.000004024 38 1 -0.000000446 0.000001550 0.000001883 39 1 -0.000000620 0.000002895 0.000000813 40 1 0.000000332 -0.000001582 0.000000054 41 1 -0.000000754 0.000003469 0.000000995 42 1 0.000000458 -0.000003126 0.000003476 43 1 0.000000886 -0.000003747 -0.000002045 44 1 -0.000000596 0.000000999 0.000006219 45 1 0.000000653 -0.000002427 -0.000002415 46 1 -0.000000319 0.000001992 -0.000000737 47 1 0.000000354 -0.000001021 -0.000002176 48 1 -0.000000639 0.000003418 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000130 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 DE= 2.41D-11 DEPred=-2.34D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 7.08D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.19777931D-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: 0.28827 0.71173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.059996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550706 2.613050 2 9 0 -3.555451 -0.924264 1.740463 3 9 0 -6.938807 -0.986720 -1.491108 4 8 0 -0.783509 0.306796 -1.221887 5 7 0 -2.203774 2.004653 0.784459 6 7 0 1.569203 -1.036958 0.238668 7 7 0 -1.994669 2.742594 -0.325346 8 7 0 -3.829709 3.466304 0.764786 9 7 0 8.696817 0.780428 -1.731125 10 6 0 -1.506664 -0.179503 -0.116725 11 6 0 -0.867568 -1.537872 0.290948 12 6 0 -1.387728 0.834066 1.046885 13 6 0 -2.976279 -0.397518 -0.489788 14 6 0 -0.783455 -2.491140 -0.903801 15 6 0 0.498718 -1.349544 0.899593 16 6 0 -3.934627 -0.764324 0.453208 17 6 0 -3.420336 -0.237610 -1.803041 18 6 0 2.669095 -0.932663 1.066652 19 6 0 -5.270064 -0.968420 0.153008 20 6 0 -4.752110 -0.433389 -2.158051 21 6 0 -3.306588 2.438600 1.412915 22 6 0 2.416188 -1.173743 2.389665 23 6 0 -5.651871 -0.795525 -1.168814 24 6 0 3.973881 -0.574161 0.479472 25 6 0 -2.993493 3.608017 -0.292621 26 6 0 5.158068 -0.666451 1.223115 27 6 0 4.034244 -0.131932 -0.848379 28 6 0 6.375322 -0.316912 0.660568 29 6 0 5.247054 0.218616 -1.422299 30 6 0 6.420955 0.127801 -0.666375 31 6 0 7.681615 0.489291 -1.256078 32 1 0 -1.519501 -1.969441 1.057607 33 1 0 -0.343394 1.144275 1.131705 34 1 0 -1.718770 0.407371 1.993552 35 1 0 -0.125089 -2.073257 -1.666093 36 1 0 -1.773499 -2.650982 -1.336799 37 1 0 -0.383539 -3.455393 -0.583202 38 1 0 -1.026494 1.241674 -1.341747 39 1 0 -2.695122 0.039230 -2.559147 40 1 0 -5.980297 -1.248876 0.920543 41 1 0 -5.093717 -0.310268 -3.178577 42 1 0 -3.674637 1.985552 2.322996 43 1 0 3.095480 -1.143394 3.228636 44 1 0 -3.115060 4.364790 -1.054202 45 1 0 5.135343 -1.025065 2.246361 46 1 0 3.117373 -0.064711 -1.421871 47 1 0 7.289540 -0.391528 1.238417 48 1 0 5.290714 0.563028 -2.449416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740716 4.679107 0.000000 4 O 4.531305 4.239657 6.295503 0.000000 5 N 4.975471 3.364451 6.045416 2.987524 0.000000 6 N 2.561247 5.341364 8.682217 3.078010 4.876950 7 N 5.885808 4.488815 6.301689 2.864229 1.349055 8 N 7.044984 4.506024 5.880899 4.817541 2.186429 9 N 9.345259 12.848190 15.737000 9.505800 11.253879 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351333 2.387160 3.818179 12 C 3.569782 2.876074 6.369549 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953246 4.138984 6.363692 2.815958 5.007962 15 C 1.744572 4.162237 7.820734 2.981316 4.308986 16 C 5.225159 1.351436 3.585376 3.725961 3.282196 17 C 6.219565 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260916 9.942678 4.323673 5.696694 19 C 6.536523 2.337062 2.342682 4.862683 4.317410 20 C 7.373671 4.107476 2.352155 4.144160 4.593085 21 C 5.820157 3.387931 5.775740 4.225245 1.341441 22 C 1.715290 6.012003 10.129725 5.047115 5.832919 23 C 7.480428 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642219 11.096853 5.128691 6.701248 25 C 7.009110 4.999080 6.173611 4.079905 2.086751 26 C 4.698521 8.732671 12.401773 6.498276 7.843720 27 C 4.972870 8.058125 11.025045 4.852086 6.792940 28 C 6.073786 10.007763 13.503496 7.428426 8.888527 29 C 6.290298 9.423022 12.245521 6.034537 7.973365 30 C 6.755977 10.316413 13.431515 7.228066 8.945023 31 C 8.189677 11.715334 14.696618 8.467160 10.206911 32 H 2.789424 2.388258 6.068819 3.304396 4.041814 33 H 3.266491 3.868689 7.410787 2.536626 2.078904 34 H 3.217343 2.282697 6.429240 3.350206 2.061176 35 H 4.400413 4.969124 6.902024 2.509081 5.191868 36 H 4.818655 3.953030 5.428996 3.121175 5.134180 37 H 3.891855 4.676223 7.063299 3.836921 5.915730 38 H 5.159608 4.537283 6.320087 0.973348 2.547328 39 H 6.418899 4.489447 4.494680 2.348217 3.909477 40 H 6.953975 2.580216 2.608357 5.832385 4.986591 41 H 8.325984 5.190396 2.590270 4.773604 5.423679 42 H 5.677661 2.969946 5.834090 4.872683 2.128591 43 H 2.451439 6.818913 11.089971 6.079208 6.630709 44 H 7.964983 5.998182 6.591706 4.683114 3.127516 45 H 4.424201 8.706090 12.639432 6.988233 8.073351 46 H 4.904723 7.434095 10.098597 3.923632 6.120847 47 H 6.774718 10.869668 14.500015 8.468463 9.801570 48 H 7.116436 9.900594 12.364517 6.202312 8.288763 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614845 10.960574 13.052101 0.000000 10 C 3.212862 2.969903 4.411974 10.374911 0.000000 11 C 2.488273 4.469068 5.834431 10.046928 1.555572 12 C 3.591293 2.427730 3.601601 10.460318 1.547726 13 C 4.647680 3.294071 4.151075 11.797866 1.531821 14 C 2.992471 5.403112 6.896012 10.062961 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534453 16 C 5.514753 4.082653 4.243384 12.911659 2.561610 17 C 5.450049 3.619077 4.525516 12.160056 2.551310 18 C 1.380651 6.098842 7.853438 6.862628 4.405064 19 C 6.840147 4.972792 4.702731 14.201485 3.854650 20 C 6.787308 4.587936 4.959981 13.510338 3.842446 21 C 6.101778 2.198885 1.322839 12.518636 3.526186 22 C 2.315790 6.493431 7.948679 7.761829 4.760175 23 C 7.360924 5.157989 5.022178 14.445922 4.320777 24 C 2.460619 6.875477 8.792200 5.387743 5.526986 25 C 6.532706 1.321998 1.355525 12.113129 4.072703 26 C 3.739835 8.073473 9.903023 4.831535 6.815493 27 C 2.842037 6.699572 8.797236 4.832310 5.589208 28 C 4.878037 8.966011 10.884220 3.509086 7.921412 29 C 4.226330 7.747020 9.885264 3.508827 6.890263 30 C 5.071022 8.819079 10.875198 2.595990 7.952590 31 C 6.474974 9.978682 12.060559 1.158044 9.282773 32 H 3.328705 4.933722 5.913554 10.941296 2.140816 33 H 3.035345 2.721089 4.204858 9.489658 2.159667 34 H 3.997058 3.302526 3.914460 11.067829 2.200608 35 H 2.751846 5.337167 7.093667 9.272204 2.809910 36 H 4.032471 5.492050 6.787182 11.025315 2.769113 37 H 3.215198 6.409156 7.848762 10.085274 3.494348 38 H 3.798357 2.055041 4.152647 9.742030 1.936747 39 H 5.212525 3.576126 4.907205 11.446016 2.725015 40 H 7.583192 5.776616 5.184806 15.052145 4.715175 41 H 7.523307 5.202403 5.604492 13.909118 4.717944 42 H 6.401394 3.226317 2.155155 13.074444 3.916607 43 H 3.358685 7.324023 8.676296 7.724979 5.770637 44 H 7.265858 2.101910 2.150981 12.362293 4.910845 45 H 4.092472 8.464396 10.136055 5.635982 7.100380 46 H 2.469714 5.934332 8.093916 5.651557 4.806069 47 H 5.842802 9.922933 11.779002 3.488852 8.902503 48 H 4.861625 7.895504 10.096644 3.487799 7.224759 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059924 0.000000 15 C 1.507533 2.889382 3.861649 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.840996 4.494028 17 C 3.548534 3.660883 1.395490 3.583319 4.888723 18 C 3.670965 4.424877 5.880402 4.269852 2.216356 19 C 4.441314 4.372700 2.449605 4.854398 5.829364 20 C 4.723043 4.816339 2.436794 4.643027 6.144894 21 C 4.797912 2.527950 3.431173 6.002975 5.393875 22 C 3.914111 4.506011 6.162181 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162055 6.512679 24 C 4.940031 5.572424 7.019643 5.312297 3.585314 25 C 5.598239 3.473840 4.010422 6.515944 6.180156 26 C 6.159270 6.717891 8.317089 6.569244 4.720257 27 C 5.225179 5.824342 7.024711 5.364621 4.127703 28 C 7.354375 7.857412 9.422434 7.643468 5.971427 29 C 6.588556 7.106052 8.298940 6.631641 5.513348 30 C 7.537473 8.025558 9.413562 7.669338 6.301404 31 C 8.921391 9.363519 10.722142 8.981340 7.721544 32 H 1.095004 2.806622 2.643402 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033274 35 H 2.160537 4.172174 3.510139 1.090486 2.737816 36 H 2.170088 4.239850 2.691135 1.092347 3.443567 37 H 2.162246 4.697344 4.010191 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766267 3.750239 39 H 3.735003 3.917208 2.133553 3.577348 4.908380 40 H 5.159448 5.044433 3.426071 5.646115 6.479830 41 H 5.604012 5.735712 3.423558 5.339398 6.999064 42 H 4.942001 2.860827 3.752130 6.229921 5.528638 43 H 4.948877 5.363724 7.158859 5.825770 3.494298 44 H 6.457713 4.456933 4.797645 7.243119 7.037778 45 H 6.334158 6.888074 8.583632 6.863313 4.839149 46 H 4.580798 5.215217 6.173502 4.623031 3.727914 47 H 8.291575 8.765485 10.410272 8.612242 6.866430 48 H 7.060299 7.543154 8.550203 6.972259 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767526 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106927 2.428071 0.000000 21 C 3.402086 4.185380 6.869797 4.129211 4.805169 22 C 6.652094 7.247078 1.368373 8.007701 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745810 1.475049 9.258107 9.116976 25 C 4.534243 4.153601 7.384464 5.130802 4.785971 26 C 9.125757 9.106621 2.508054 10.487243 10.473692 27 C 8.099195 7.516203 2.484381 9.395352 8.888539 28 C 10.321736 10.101018 3.778911 11.674635 11.479456 29 C 9.422684 8.687736 3.763800 10.700487 10.047374 30 C 10.454063 9.913452 4.266663 11.770854 11.286160 31 C 11.808060 11.139159 5.704593 13.109402 12.500496 32 H 2.765943 3.846520 4.315012 3.985858 4.811410 33 H 4.123113 4.471008 3.659645 5.449165 5.722612 34 H 2.942031 4.210159 4.680620 4.229904 5.209974 35 H 4.551628 3.774521 4.071402 5.567815 4.933610 36 H 3.381431 2.958685 5.335338 4.156502 3.803195 37 H 4.574520 4.589584 4.290077 5.532194 5.540494 38 H 3.962718 2.851588 4.917877 5.012654 4.165621 39 H 3.355049 1.083638 6.547200 3.873173 2.148358 40 H 2.153591 3.872204 8.656403 1.082680 3.413385 41 H 3.839208 2.167391 8.869645 3.400547 1.083203 42 H 3.335494 4.693751 7.094880 3.997523 5.204998 43 H 7.567635 8.282154 2.213682 8.914731 9.544903 44 H 5.408492 4.672904 8.125114 5.877459 5.188538 45 H 9.249202 9.498283 2.735439 10.614039 10.840233 46 H 7.330490 6.551093 2.673395 8.581727 7.912436 47 H 11.257773 11.134433 4.655195 12.619610 12.511557 48 H 9.761865 8.771614 4.633866 10.983988 10.096339 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756599 8.826064 0.000000 24 C 7.934310 2.536679 9.768364 0.000000 25 C 2.091511 7.702243 5.217841 8.162784 0.000000 26 C 9.018192 3.022597 11.072162 1.401365 9.328263 27 C 8.099933 3.766750 9.714106 1.400856 7.980300 28 C 10.094467 4.404393 12.174936 2.421961 10.202369 29 C 9.280709 4.948084 10.948941 2.422023 8.981694 30 C 10.212166 5.203033 12.118502 2.791753 10.044074 31 C 11.474491 6.616785 13.395529 4.229699 11.163003 32 H 4.769774 4.230504 4.838544 5.697218 5.924846 33 H 3.245747 3.817194 6.102060 4.692260 3.888669 34 H 2.642763 4.444627 5.188140 5.971777 4.134688 35 H 6.321319 4.869948 5.694313 4.863362 6.510840 36 H 5.984574 5.798469 4.302640 6.375296 6.461715 37 H 6.875162 4.677856 5.930697 5.330842 7.535785 38 H 3.770891 5.622254 5.057093 5.622975 3.251050 39 H 4.680613 7.217170 3.372270 7.354255 4.238208 40 H 4.581334 8.524372 2.163054 9.986763 5.829422 41 H 5.641977 9.388802 2.141532 9.781222 5.300249 42 H 1.081185 6.861759 4.882272 8.273484 3.152428 43 H 7.557381 1.079922 9.796669 2.941687 8.488272 44 H 3.135850 8.551624 5.751294 8.774877 1.080504 45 H 9.162849 2.726984 11.317247 2.161991 9.694836 46 H 7.454519 4.031057 8.803281 2.146684 7.218505 47 H 10.968956 5.068213 13.169589 3.406310 11.139174 48 H 9.609838 5.890329 11.100710 3.406704 9.085803 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805520 6.152504 8.075687 7.531520 8.391744 33 H 5.792511 4.971233 6.891893 6.215537 7.072675 34 H 7.002684 6.439301 8.235033 7.760565 8.567876 35 H 6.183719 4.662344 7.124145 5.845686 6.978165 36 H 7.651022 6.349334 8.708653 7.584858 8.678719 37 H 6.461454 5.534665 7.555080 6.775397 7.690730 38 H 6.961916 5.266999 7.824662 6.356929 7.560512 39 H 8.745061 6.945531 9.631530 8.025134 9.310923 40 H 11.157685 10.230722 12.393444 11.562692 12.577940 41 H 11.162476 9.422383 12.094542 10.502180 11.793674 42 H 9.287601 8.600477 10.443499 9.835947 10.691517 43 H 2.916138 4.304229 4.246812 5.302409 5.276915 44 H 9.947070 8.448397 10.720359 9.340835 10.442129 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398291 3.329256 0.000000 34 H 9.946560 2.562212 1.782545 0.000000 35 H 8.226749 3.061651 4.269408 4.699610 0.000000 36 H 9.963283 2.502437 4.747914 4.521919 1.777485 37 H 9.003332 2.488116 4.909121 4.831506 1.774753 38 H 8.740971 4.038715 2.567894 3.507069 3.450580 39 H 10.467914 4.300902 4.513772 4.670745 3.444593 40 H 13.942981 4.520697 6.127514 4.696286 6.453971 41 H 12.943895 5.785597 6.577218 6.217410 5.484797 42 H 12.000542 4.678438 3.636495 2.534680 6.707164 43 H 6.618985 5.166602 4.632107 5.206468 5.932545 44 H 11.472943 6.864985 4.778287 5.186482 7.124800 45 H 4.587358 6.825828 5.997087 7.006758 6.639137 46 H 4.600729 5.592531 4.467584 5.939382 3.821971 47 H 2.674336 8.951073 7.786640 9.075137 8.138864 48 H 2.673181 8.067939 6.701154 8.300426 6.074086 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801169 0.000000 39 H 3.095281 4.632513 2.390032 0.000000 40 H 4.975805 6.201102 5.988402 4.955787 0.000000 41 H 4.460374 6.230054 4.724910 2.501819 4.297649 42 H 6.205310 6.991509 4.582178 5.346302 4.212418 43 H 6.842731 5.655000 6.600578 8.272129 9.365263 44 H 7.148475 8.296885 3.768108 4.599094 6.604729 45 H 7.950769 6.661154 7.482036 9.248882 11.196666 46 H 5.533232 4.945349 4.345652 5.923622 9.468724 47 H 9.688939 8.460597 8.858951 10.691142 13.301302 48 H 7.840337 7.199139 6.449389 8.003749 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127960 0.000000 43 H 10.431176 7.512987 0.000000 44 H 5.503110 4.168857 9.340963 0.000000 45 H 11.600628 9.310501 2.267137 10.392949 0.000000 46 H 8.400495 8.022406 4.774019 7.654989 4.295394 47 H 13.147680 11.271202 4.702809 11.667662 2.461277 48 H 10.446566 10.255584 6.322279 9.330437 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731753543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3350 2824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2824 2483. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000798 -0.000003185 -0.000001979 2 9 0.000000526 -0.000002436 -0.000000129 3 9 -0.000000280 0.000001274 0.000000595 4 8 -0.000000295 0.000001416 0.000000678 5 7 0.000000173 -0.000001144 0.000003217 6 7 0.000000102 -0.000000223 -0.000001545 7 7 -0.000000340 0.000000332 0.000004082 8 7 -0.000000171 -0.000001335 0.000005247 9 7 -0.000000553 0.000002716 -0.000001096 10 6 -0.000000089 0.000000045 0.000000196 11 6 0.000000253 -0.000000452 -0.000001560 12 6 0.000000174 -0.000001444 0.000001484 13 6 -0.000000024 0.000000322 0.000000401 14 6 -0.000000026 0.000001059 -0.000002710 15 6 0.000000285 -0.000001080 -0.000001679 16 6 0.000000141 -0.000000855 0.000000089 17 6 -0.000000425 0.000001922 0.000000654 18 6 0.000000430 -0.000001127 -0.000001665 19 6 0.000000126 -0.000000623 0.000000238 20 6 -0.000000506 0.000002260 0.000000732 21 6 0.000000057 -0.000001998 0.000003783 22 6 0.000000620 -0.000002722 -0.000001985 23 6 -0.000000260 0.000000987 0.000000549 24 6 0.000000142 -0.000000313 -0.000001564 25 6 -0.000000232 0.000000148 0.000005207 26 6 0.000000302 -0.000001095 -0.000002018 27 6 -0.000000140 0.000001311 -0.000001022 28 6 0.000000182 -0.000000372 -0.000001816 29 6 -0.000000454 0.000002104 -0.000000990 30 6 -0.000000289 0.000001240 -0.000001295 31 6 -0.000000179 0.000002159 -0.000001205 32 1 0.000000401 -0.000001437 -0.000001895 33 1 0.000000196 -0.000001453 0.000001581 34 1 0.000000460 -0.000002572 0.000001055 35 1 -0.000000267 0.000001993 -0.000002405 36 1 -0.000000148 0.000001481 -0.000002710 37 1 0.000000108 0.000000649 -0.000004031 38 1 -0.000000438 0.000001527 0.000001871 39 1 -0.000000649 0.000002928 0.000000811 40 1 0.000000313 -0.000001605 0.000000046 41 1 -0.000000756 0.000003488 0.000000980 42 1 0.000000435 -0.000003164 0.000003438 43 1 0.000000877 -0.000003744 -0.000002029 44 1 -0.000000603 0.000001054 0.000006226 45 1 0.000000650 -0.000002385 -0.000002387 46 1 -0.000000336 0.000001963 -0.000000760 47 1 0.000000341 -0.000000991 -0.000002164 48 1 -0.000000634 0.000003375 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001708 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 0.000000052 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= -5.73D-11 DEPred=-2.06D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.12911524D-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=F Rises=F RFO-DIIS coefs: 0.82227 0.17773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11792 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 -0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 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0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 -0.00000 -0.00000 -0.00001 -0.00001 3.02895 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01989 -0.00000 -0.00000 -0.00001 -0.00001 -1.01990 D11 1.05744 -0.00000 -0.00000 -0.00001 -0.00001 1.05743 D12 3.12681 -0.00000 -0.00000 -0.00001 -0.00001 3.12680 D13 1.96645 -0.00000 -0.00000 -0.00002 -0.00002 1.96643 D14 -2.23940 -0.00000 -0.00000 -0.00002 -0.00002 -2.23942 D15 -0.17004 -0.00000 -0.00000 -0.00002 -0.00002 -0.17006 D16 -0.01984 0.00000 -0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00001 0.00001 -3.01905 D19 0.12970 0.00000 0.00000 0.00001 0.00001 0.12971 D20 -0.00439 0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D21 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 -0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 -0.00000 -0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 -0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 -0.00000 -0.00001 -0.00001 -0.92874 D31 1.22458 -0.00000 -0.00000 -0.00001 -0.00001 1.22458 D32 -3.00909 -0.00000 -0.00000 -0.00001 -0.00001 -3.00909 D33 -2.99481 -0.00000 -0.00000 -0.00001 -0.00001 -2.99482 D34 -0.84150 -0.00000 -0.00000 -0.00001 -0.00001 -0.84150 D35 1.20802 -0.00000 -0.00000 -0.00001 -0.00001 1.20801 D36 1.16521 -0.00000 -0.00000 -0.00001 -0.00001 1.16520 D37 -2.96466 -0.00000 -0.00000 -0.00001 -0.00001 -2.96467 D38 -0.91515 -0.00000 -0.00000 -0.00001 -0.00001 -0.91515 D39 1.29056 -0.00000 -0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 -0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 -0.00000 -0.00000 -0.00000 -2.90113 D42 -2.94488 0.00000 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-3.12884 -0.00000 -0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 -0.00000 -0.00000 -0.00000 -0.00000 1.05321 D62 -1.03913 -0.00000 -0.00000 -0.00000 -0.00000 -1.03913 D63 1.86192 -0.00000 -0.00000 -0.00000 -0.00000 1.86192 D64 -1.28297 -0.00000 -0.00000 -0.00000 -0.00000 -1.28297 D65 -2.25665 -0.00000 -0.00000 -0.00000 -0.00000 -2.25665 D66 0.88164 -0.00000 -0.00000 -0.00000 -0.00000 0.88163 D67 -0.17297 -0.00000 -0.00000 -0.00000 -0.00000 -0.17297 D68 2.96532 -0.00000 -0.00000 -0.00000 -0.00000 2.96532 D69 0.00761 -0.00000 0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D76 -3.13276 -0.00000 -0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 -0.00000 -0.00000 -0.00000 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3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 -0.00000 0.00000 0.00000 0.00805 D104 -3.12056 0.00000 0.00000 0.00000 0.00000 -3.12056 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.136475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550696 2.613058 2 9 0 -3.555457 -0.924268 1.740461 3 9 0 -6.938799 -0.986726 -1.491125 4 8 0 -0.783505 0.306802 -1.221875 5 7 0 -2.203781 2.004656 0.784466 6 7 0 1.569204 -1.036955 0.238673 7 7 0 -1.994665 2.742602 -0.325334 8 7 0 -3.829728 3.466294 0.764773 9 7 0 8.696816 0.780413 -1.731141 10 6 0 -1.506663 -0.179499 -0.116716 11 6 0 -0.867567 -1.537867 0.290958 12 6 0 -1.387734 0.834070 1.046895 13 6 0 -2.976276 -0.397517 -0.489786 14 6 0 -0.783456 -2.491137 -0.903789 15 6 0 0.498720 -1.349538 0.899600 16 6 0 -3.934628 -0.764326 0.453204 17 6 0 -3.420328 -0.237606 -1.803041 18 6 0 2.669098 -0.932659 1.066654 19 6 0 -5.270063 -0.968425 0.152998 20 6 0 -4.752099 -0.433388 -2.158057 21 6 0 -3.306609 2.438591 1.412905 22 6 0 2.416194 -1.173734 2.389668 23 6 0 -5.651864 -0.795528 -1.168825 24 6 0 3.973883 -0.574161 0.479470 25 6 0 -2.993497 3.608017 -0.292621 26 6 0 5.158074 -0.666464 1.223107 27 6 0 4.034243 -0.131922 -0.848378 28 6 0 6.375327 -0.316928 0.660556 29 6 0 5.247052 0.218623 -1.422301 30 6 0 6.420955 0.127794 -0.666383 31 6 0 7.681615 0.489280 -1.256091 32 1 0 -1.519499 -1.969434 1.057619 33 1 0 -0.343402 1.144280 1.131720 34 1 0 -1.718781 0.407373 1.993560 35 1 0 -0.125093 -2.073255 -1.666084 36 1 0 -1.773501 -2.650981 -1.336783 37 1 0 -0.383537 -3.455390 -0.583189 38 1 0 -1.026490 1.241681 -1.341735 39 1 0 -2.695112 0.039237 -2.559144 40 1 0 -5.980298 -1.248884 0.920529 41 1 0 -5.093702 -0.310267 -3.178585 42 1 0 -3.674668 1.985537 2.322979 43 1 0 3.095487 -1.143383 3.228639 44 1 0 -3.115057 4.364793 -1.054201 45 1 0 5.135351 -1.025086 2.246350 46 1 0 3.117369 -0.064690 -1.421865 47 1 0 7.289547 -0.391555 1.238400 48 1 0 5.290709 0.563042 -2.449416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531299 4.239656 6.295503 0.000000 5 N 4.975473 3.364454 6.045418 2.987524 0.000000 6 N 2.561247 5.341369 8.682213 3.078006 4.876956 7 N 5.885805 4.488821 6.301700 2.864231 1.349055 8 N 7.044991 4.506020 5.880883 4.817534 2.186430 9 N 9.345259 12.848197 15.736990 9.505795 11.253892 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351333 2.387160 3.818179 12 C 3.569784 2.876075 6.369550 2.406330 1.450888 13 C 4.990080 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138977 6.363683 2.815962 5.007962 15 C 1.744572 4.162242 7.820734 2.981312 4.308989 16 C 5.225167 1.351436 3.585376 3.725961 3.282199 17 C 6.219567 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260925 9.942678 4.323667 5.696701 19 C 6.536532 2.337062 2.342682 4.862683 4.317412 20 C 7.373675 4.107476 2.352155 4.144160 4.593085 21 C 5.820165 3.387925 5.775724 4.225239 1.341441 22 C 1.715290 6.012015 10.129729 5.047108 5.832925 23 C 7.480435 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642227 11.096850 5.128685 6.701258 25 C 7.009111 4.999083 6.173613 4.079902 2.086752 26 C 4.698521 8.732682 12.401772 6.498271 7.843736 27 C 4.972869 8.058129 11.025037 4.852079 6.792944 28 C 6.073786 10.007773 13.503492 7.428422 8.888543 29 C 6.290298 9.423026 12.245511 6.034530 7.973371 30 C 6.755976 10.316421 13.431507 7.228060 8.945035 31 C 8.189677 11.715342 14.696609 8.467155 10.206924 32 H 2.789425 2.388257 6.068824 3.304396 4.041813 33 H 3.266487 3.868689 7.410787 2.536626 2.078904 34 H 3.217350 2.282697 6.429240 3.350206 2.061176 35 H 4.400414 4.969116 6.902010 2.509084 5.191869 36 H 4.818655 3.953017 5.428984 3.121182 5.134180 37 H 3.891856 4.676217 7.063292 3.836923 5.915731 38 H 5.159602 4.537283 6.320088 0.973348 2.547327 39 H 6.418899 4.489447 4.494679 2.348217 3.909476 40 H 6.953986 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423678 42 H 5.677675 2.969933 5.834063 4.872675 2.128590 43 H 2.451438 6.818925 11.089977 6.079200 6.630714 44 H 7.964981 5.998187 6.591711 4.683112 3.127517 45 H 4.424201 8.706104 12.639434 6.988230 8.073370 46 H 4.904723 7.434096 10.098586 3.923623 6.120843 47 H 6.774718 10.869681 14.500012 8.468460 9.801590 48 H 7.116435 9.900597 12.364504 6.202305 8.288765 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960577 13.052120 0.000000 10 C 3.212863 2.969906 4.411967 10.374912 0.000000 11 C 2.488273 4.469070 5.834426 10.046927 1.555573 12 C 3.591301 2.427730 3.601601 10.460331 1.547726 13 C 4.647679 3.294078 4.151063 11.797863 1.531821 14 C 2.992469 5.403117 6.896003 10.062958 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514754 4.082661 4.243374 12.911660 2.561610 17 C 5.450044 3.619085 4.525500 12.160046 2.551310 18 C 1.380651 6.098841 7.853449 6.862628 4.405065 19 C 6.840147 4.972802 4.702719 14.201483 3.854650 20 C 6.787303 4.587945 4.959962 13.510326 3.842446 21 C 6.101786 2.198885 1.322839 12.518658 3.526179 22 C 2.315790 6.493428 7.948690 7.761829 4.760175 23 C 7.360921 5.157999 5.022161 14.445913 4.320777 24 C 2.460619 6.875478 8.792213 5.387743 5.526987 25 C 6.532708 1.321998 1.355526 12.113137 4.072701 26 C 3.739834 8.073479 9.903046 4.831536 6.815495 27 C 2.842038 6.699567 8.797241 4.832310 5.589206 28 C 4.878037 8.966017 10.884244 3.509087 7.921414 29 C 4.226331 7.747017 9.885271 3.508827 6.890262 30 C 5.071021 8.819082 10.875214 2.595990 7.952591 31 C 6.474973 9.978686 12.060577 1.158044 9.282774 32 H 3.328705 4.933724 5.913548 10.941295 2.140817 33 H 3.035355 2.721086 4.204862 9.489675 2.159667 34 H 3.997069 3.302526 3.914461 11.067847 2.200609 35 H 2.751846 5.337171 7.093658 9.272202 2.809909 36 H 4.032470 5.492057 6.787169 11.025313 2.769114 37 H 3.215196 6.409160 7.848753 10.085269 3.494348 38 H 3.798354 2.055043 4.152640 9.742026 1.936747 39 H 5.212519 3.576132 4.907188 11.446002 2.725016 40 H 7.583194 5.776626 5.184796 15.052146 4.715175 41 H 7.523300 5.202412 5.604472 13.909101 4.717944 42 H 6.401404 3.226317 2.155155 13.074472 3.916598 43 H 3.358685 7.324018 8.676310 7.724979 5.770637 44 H 7.265858 2.101910 2.150981 12.362296 4.910845 45 H 4.092470 8.464405 10.136084 5.635982 7.100384 46 H 2.469716 5.934320 8.093910 5.651556 4.806065 47 H 5.842801 9.922943 11.779032 3.488853 8.902506 48 H 4.861626 7.895497 10.096645 3.487798 7.224758 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840988 4.494031 17 C 3.548535 3.660883 1.395490 3.583315 4.888721 18 C 3.670965 4.424886 5.880403 4.269851 2.216357 19 C 4.441313 4.372701 2.449605 4.854389 5.829367 20 C 4.723044 4.816339 2.436794 4.643022 6.144893 21 C 4.797907 2.527950 3.431160 6.002965 5.393879 22 C 3.914111 4.506016 6.162183 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162047 6.512680 24 C 4.940031 5.572434 7.019642 5.312295 3.585314 25 C 5.598238 3.473840 4.010421 6.515942 6.180156 26 C 6.159269 6.717905 8.317089 6.569238 4.720256 27 C 5.225180 5.824348 7.024706 5.364624 4.127703 28 C 7.354373 7.857428 9.422434 7.643463 5.971426 29 C 6.588557 7.106060 8.298936 6.631642 5.513348 30 C 7.537472 8.025570 9.413559 7.669335 6.301403 31 C 8.921390 9.363532 10.722139 8.981338 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189655 2.642382 34 H 2.721651 1.089879 2.897611 4.203669 3.033282 35 H 2.160537 4.172177 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735005 3.917207 2.133553 3.577349 4.908378 40 H 5.159447 5.044433 3.426071 5.646105 6.479834 41 H 5.604012 5.735712 3.423558 5.339393 6.999062 42 H 4.941993 2.860827 3.752112 6.229908 5.528643 43 H 4.948877 5.363729 7.158862 5.825770 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037777 45 H 6.334156 6.888091 8.583634 6.863305 4.839148 46 H 4.580800 5.215218 6.173496 4.623038 3.727916 47 H 8.291573 8.765503 10.410273 8.612235 6.866429 48 H 7.060300 7.543159 8.550197 6.972263 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402074 4.185364 6.869811 4.129197 4.805151 22 C 6.652100 7.247077 1.368373 8.007708 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534244 4.153598 7.384467 5.130805 4.785969 26 C 9.125763 9.106616 2.508054 10.487247 10.473687 27 C 8.099194 7.516194 2.484380 9.395349 8.888529 28 C 10.321740 10.101012 3.778911 11.674637 11.479449 29 C 9.422683 8.687725 3.763800 10.700483 10.047362 30 C 10.454064 9.913443 4.266663 11.770853 11.286149 31 C 11.808061 11.139149 5.704593 13.109401 12.500484 32 H 2.765945 3.846525 4.315012 3.985861 4.811416 33 H 4.123113 4.471007 3.659654 5.449166 5.722612 34 H 2.942032 4.210159 4.680634 4.229904 5.209974 35 H 4.551619 3.774512 4.071403 5.567803 4.933598 36 H 3.381419 2.958685 5.335338 4.156488 3.803191 37 H 4.574514 4.589582 4.290074 5.532187 5.540491 38 H 3.962719 2.851588 4.917872 5.012655 4.165622 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335474 4.693729 7.094899 3.997498 5.204974 43 H 7.567644 8.282153 2.213682 8.914740 9.544904 44 H 5.408496 4.672903 8.125114 5.877465 5.188540 45 H 9.249210 9.498280 2.735439 10.614046 10.840230 46 H 7.330486 6.551081 2.673395 8.581721 7.912423 47 H 11.257779 11.134427 4.655194 12.619614 12.511551 48 H 9.761862 8.771602 4.633866 10.983982 10.096324 21 22 23 24 25 21 C 0.000000 22 C 6.837648 0.000000 23 C 4.756582 8.826067 0.000000 24 C 7.934327 2.536679 9.768361 0.000000 25 C 2.091511 7.702245 5.217841 8.162789 0.000000 26 C 9.018217 3.022597 11.072161 1.401364 9.328275 27 C 8.099941 3.766749 9.714099 1.400856 7.980296 28 C 10.094493 4.404393 12.174934 2.421960 10.202382 29 C 9.280720 4.948083 10.948932 2.422023 8.981693 30 C 10.212186 5.203032 12.118496 2.791753 10.044080 31 C 11.474512 6.616785 13.395522 4.229699 11.163010 32 H 4.769767 4.230504 4.838549 5.697218 5.924845 33 H 3.245751 3.817197 6.102060 4.692272 3.888669 34 H 2.642764 4.444639 5.188140 5.971793 4.134688 35 H 6.321311 4.869949 5.694300 4.863362 6.510837 36 H 5.984560 5.798469 4.302629 6.375294 6.461713 37 H 6.875154 4.677855 5.930691 5.330838 7.535784 38 H 3.770886 5.622248 5.057095 5.622970 3.251047 39 H 4.680598 7.217166 3.372270 7.354245 4.238202 40 H 4.581323 8.524382 2.163054 9.986767 5.829426 41 H 5.641959 9.388800 2.141532 9.781212 5.300246 42 H 1.081185 6.861780 4.882246 8.273506 3.152428 43 H 7.557397 1.079922 9.796675 2.941687 8.488274 44 H 3.135850 8.551622 5.751299 8.774878 1.080504 45 H 9.162881 2.726986 11.317249 2.161991 9.694853 46 H 7.454517 4.031056 8.803272 2.146684 7.218493 47 H 10.968988 5.068214 13.169588 3.406310 11.139191 48 H 9.609843 5.890328 11.100699 3.406705 9.085796 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805519 6.152505 8.075686 7.531521 8.391744 33 H 5.792528 4.971243 6.891911 6.215548 7.072690 34 H 7.002704 6.439312 8.235053 7.760578 8.567892 35 H 6.183715 4.662348 7.124142 5.845688 6.978163 36 H 7.651017 6.349337 8.708648 7.584860 8.678717 37 H 6.461444 5.534667 7.555070 6.775398 7.690725 38 H 6.961914 5.266991 7.824661 6.356922 7.560508 39 H 8.745053 6.945518 9.631520 8.025120 9.310911 40 H 11.157692 10.230722 12.393450 11.562691 12.577942 41 H 11.162467 9.422370 12.094531 10.502164 11.793659 42 H 9.287634 8.600490 10.443533 9.835964 10.691543 43 H 2.916140 4.304228 4.246813 5.302408 5.276915 44 H 9.947078 8.448390 10.720367 9.340829 10.442130 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398307 3.329251 0.000000 34 H 9.946577 2.562209 1.782545 0.000000 35 H 8.226747 3.061651 4.269415 4.699613 0.000000 36 H 9.963281 2.502437 4.747916 4.521915 1.777485 37 H 9.003327 2.488117 4.909123 4.831506 1.774753 38 H 8.740968 4.038715 2.567893 3.507069 3.450583 39 H 10.467901 4.300907 4.513772 4.670745 3.444587 40 H 13.942983 4.520699 6.127515 4.696287 6.453959 41 H 12.943879 5.785603 6.577218 6.217410 5.484786 42 H 12.000570 4.678427 3.636501 2.534681 6.707153 43 H 6.618985 5.166602 4.632108 5.206480 5.932546 44 H 11.472946 6.864985 4.778286 5.186482 7.124798 45 H 4.587358 6.825826 5.997106 7.006781 6.639131 46 H 4.600729 5.592533 4.467588 5.939387 3.821980 47 H 2.674336 8.951071 7.786660 9.075160 8.138859 48 H 2.673181 8.067940 6.701163 8.300435 6.074091 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801172 0.000000 39 H 3.095288 4.632514 2.390032 0.000000 40 H 4.975790 6.201094 5.988403 4.955788 0.000000 41 H 4.460372 6.230051 4.724911 2.501819 4.297649 42 H 6.205288 6.991497 4.582172 5.346283 4.212396 43 H 6.842731 5.654999 6.600570 8.272125 9.365275 44 H 7.148476 8.296885 3.768105 4.599091 6.604735 45 H 7.950761 6.661141 7.482036 9.248876 11.196676 46 H 5.533240 4.945358 4.345640 5.923608 9.468720 47 H 9.688932 8.460585 8.858951 10.691133 13.301310 48 H 7.840341 7.199144 6.449380 8.003733 11.902739 41 42 43 44 45 41 H 0.000000 42 H 6.127935 0.000000 43 H 10.431175 7.513012 0.000000 44 H 5.503110 4.168857 9.340961 0.000000 45 H 11.600621 9.310540 2.267142 10.392962 0.000000 46 H 8.400480 8.022409 4.774017 7.654974 4.295394 47 H 13.147670 11.271241 4.702811 11.667675 2.461277 48 H 10.446547 10.255595 6.322277 9.330425 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731852489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000710 -0.000003131 -0.000002008 2 9 0.000000491 -0.000002421 -0.000000156 3 9 -0.000000301 0.000001299 0.000000634 4 8 -0.000000338 0.000001422 0.000000672 5 7 -0.000000084 -0.000001205 0.000003018 6 7 0.000000122 -0.000000144 -0.000001523 7 7 -0.000000190 0.000000166 0.000003750 8 7 0.000000124 -0.000001175 0.000005357 9 7 -0.000000436 0.000002796 -0.000001063 10 6 0.000000076 -0.000000034 0.000000314 11 6 0.000000135 -0.000000398 -0.000001545 12 6 0.000000229 -0.000001427 0.000001455 13 6 -0.000000144 0.000000391 0.000000316 14 6 -0.000000045 0.000000979 -0.000002783 15 6 0.000000387 -0.000001117 -0.000001669 16 6 0.000000142 -0.000000900 0.000000224 17 6 -0.000000462 0.000001921 0.000000617 18 6 0.000000204 -0.000001113 -0.000001750 19 6 0.000000080 -0.000000591 0.000000170 20 6 -0.000000515 0.000002260 0.000000786 21 6 0.000000146 -0.000001932 0.000004013 22 6 0.000000749 -0.000002832 -0.000001832 23 6 -0.000000193 0.000000979 0.000000495 24 6 0.000000159 -0.000000317 -0.000001599 25 6 -0.000000515 0.000000030 0.000005352 26 6 0.000000434 -0.000001095 -0.000001953 27 6 -0.000000224 0.000001285 -0.000001120 28 6 0.000000172 -0.000000268 -0.000001928 29 6 -0.000000218 0.000002066 -0.000000829 30 6 -0.000000046 0.000001331 -0.000001372 31 6 -0.000000607 0.000001989 -0.000001146 32 1 0.000000400 -0.000001424 -0.000001939 33 1 0.000000196 -0.000001405 0.000001603 34 1 0.000000448 -0.000002602 0.000001000 35 1 -0.000000249 0.000002021 -0.000002392 36 1 -0.000000118 0.000001477 -0.000002694 37 1 0.000000117 0.000000676 -0.000004026 38 1 -0.000000424 0.000001564 0.000001886 39 1 -0.000000612 0.000002888 0.000000842 40 1 0.000000329 -0.000001591 0.000000066 41 1 -0.000000763 0.000003484 0.000000990 42 1 0.000000419 -0.000003120 0.000003449 43 1 0.000000889 -0.000003736 -0.000002065 44 1 -0.000000574 0.000001003 0.000006207 45 1 0.000000615 -0.000002352 -0.000002409 46 1 -0.000000357 0.000001915 -0.000000743 47 1 0.000000309 -0.000000952 -0.000002168 48 1 -0.000000663 0.000003341 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001706 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 0.000000079 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= -2.41D-11 DEPred=-1.14D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.33219537D-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= 1.55663582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 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0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.136610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757805 -1.550742 2.613036 2 9 0 -3.555447 -0.924287 1.740457 3 9 0 -6.938817 -0.986676 -1.491099 4 8 0 -0.783509 0.306792 -1.221890 5 7 0 -2.203761 2.004642 0.784470 6 7 0 1.569200 -1.036968 0.238661 7 7 0 -1.994651 2.742590 -0.325330 8 7 0 -3.829685 3.466303 0.764810 9 7 0 8.696807 0.780460 -1.731118 10 6 0 -1.506662 -0.179512 -0.116729 11 6 0 -0.867571 -1.537885 0.290933 12 6 0 -1.387720 0.834049 1.046888 13 6 0 -2.976280 -0.397517 -0.489789 14 6 0 -0.783458 -2.491143 -0.903824 15 6 0 0.498715 -1.349565 0.899581 16 6 0 -3.934627 -0.764328 0.453206 17 6 0 -3.420342 -0.237588 -1.803038 18 6 0 2.669091 -0.932677 1.066647 19 6 0 -5.270066 -0.968411 0.153009 20 6 0 -4.752119 -0.433354 -2.158045 21 6 0 -3.306571 2.438591 1.412930 22 6 0 2.416183 -1.173773 2.389657 23 6 0 -5.651877 -0.795496 -1.168809 24 6 0 3.973876 -0.574166 0.479470 25 6 0 -2.993472 3.608017 -0.292598 26 6 0 5.158051 -0.666349 1.223147 27 6 0 4.034253 -0.132034 -0.848413 28 6 0 6.375303 -0.316803 0.660602 29 6 0 5.247062 0.218521 -1.422330 30 6 0 6.420948 0.127811 -0.666373 31 6 0 7.681606 0.489312 -1.256074 32 1 0 -1.519505 -1.969459 1.057588 33 1 0 -0.343385 1.144252 1.131710 34 1 0 -1.718765 0.407348 1.993551 35 1 0 -0.125087 -2.073256 -1.666110 36 1 0 -1.773500 -2.650977 -1.336827 37 1 0 -0.383546 -3.455401 -0.583232 38 1 0 -1.026487 1.241674 -1.341741 39 1 0 -2.695129 0.039258 -2.559144 40 1 0 -5.980297 -1.248871 0.920543 41 1 0 -5.093730 -0.310217 -3.178568 42 1 0 -3.674622 1.985539 2.323009 43 1 0 3.095473 -1.143436 3.228631 44 1 0 -3.115034 4.364795 -1.054174 45 1 0 5.135318 -1.024879 2.246422 46 1 0 3.117392 -0.064892 -1.421931 47 1 0 7.289510 -0.391335 1.238479 48 1 0 5.290731 0.562857 -2.449473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444995 0.000000 3 F 8.740715 4.679107 0.000000 4 O 4.531307 4.239657 6.295503 0.000000 5 N 4.975468 3.364460 6.045408 2.987522 0.000000 6 N 2.561246 5.341357 8.682221 3.078009 4.876939 7 N 5.885805 4.488824 6.301684 2.864226 1.349055 8 N 7.044981 4.506038 5.880889 4.817539 2.186429 9 N 9.345262 12.848179 15.736998 9.505790 11.253852 10 C 3.802591 2.863799 5.661159 1.407417 2.463459 11 C 2.834462 3.114852 6.351339 2.387160 3.818178 12 C 3.569779 2.876078 6.369545 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416665 2.826815 14 C 3.953246 4.138984 6.363707 2.815956 5.007962 15 C 1.744571 4.162230 7.820737 2.981318 4.308983 16 C 5.225153 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633574 18 C 2.535022 6.260907 9.942680 4.323671 5.696679 19 C 6.536518 2.337062 2.342681 4.862683 4.317408 20 C 7.373672 4.107476 2.352156 4.144161 4.593075 21 C 5.820153 3.387943 5.775730 4.225244 1.341441 22 C 1.715290 6.011993 10.129724 5.047115 5.832909 23 C 7.480426 3.588236 1.340386 4.991881 4.852378 24 C 3.981070 7.642210 11.096855 5.128686 6.701230 25 C 7.009107 4.999090 6.173602 4.079902 2.086751 26 C 4.698521 8.732650 12.401773 6.498257 7.843654 27 C 4.972873 8.058129 11.025050 4.852100 6.792975 28 C 6.073787 10.007742 13.503494 7.428407 8.888464 29 C 6.290302 9.423024 12.245525 6.034546 7.973390 30 C 6.755979 10.316404 13.431515 7.228059 8.945001 31 C 8.189680 11.715324 14.696618 8.467151 10.206886 32 H 2.789424 2.388253 6.068823 3.304396 4.041816 33 H 3.266487 3.868690 7.410783 2.536628 2.078905 34 H 3.217340 2.282697 6.429232 3.350205 2.061176 35 H 4.400410 4.969124 6.902043 2.509080 5.191866 36 H 4.818655 3.953032 5.429014 3.121168 5.134180 37 H 3.891856 4.676219 7.063314 3.836920 5.915730 38 H 5.159607 4.537286 6.320087 0.973348 2.547325 39 H 6.418902 4.489447 4.494680 2.348216 3.909466 40 H 6.953969 2.580216 2.608357 5.832386 4.986591 41 H 8.325986 5.190396 2.590270 4.773604 5.423667 42 H 5.677659 2.969959 5.834077 4.872682 2.128591 43 H 2.451437 6.818902 11.089969 6.079210 6.630701 44 H 7.964979 5.998193 6.591697 4.683111 3.127516 45 H 4.424201 8.706061 12.639433 6.988207 8.073251 46 H 4.904728 7.434112 10.098605 3.923670 6.120935 47 H 6.774717 10.869641 14.500011 8.468437 9.801480 48 H 7.116440 9.900604 12.364521 6.202331 8.288820 6 7 8 9 10 6 N 0.000000 7 N 5.225340 0.000000 8 N 7.050124 2.253779 0.000000 9 N 7.614844 10.960541 13.052065 0.000000 10 C 3.212859 2.969903 4.411974 10.374901 0.000000 11 C 2.488273 4.469066 5.834431 10.046926 1.555572 12 C 3.591283 2.427730 3.601601 10.460299 1.547726 13 C 4.647680 3.294072 4.151075 11.797859 1.531822 14 C 2.992473 5.403110 6.896014 10.062962 2.546799 15 C 1.296329 4.946009 6.476558 8.869401 2.534452 16 C 5.514750 4.082658 4.243389 12.911651 2.561610 17 C 5.450053 3.619071 4.525507 12.160053 2.551310 18 C 1.380651 6.098826 7.853422 6.862629 4.405060 19 C 6.840146 4.972794 4.702732 14.201479 3.854650 20 C 6.787313 4.587929 4.959969 13.510337 3.842447 21 C 6.101767 2.198886 1.322839 12.518607 3.526186 22 C 2.315790 6.493420 7.948667 7.761833 4.760173 23 C 7.360927 5.157985 5.022171 14.445919 4.320778 24 C 2.460618 6.875455 8.792178 5.387744 5.526980 25 C 6.532694 1.321998 1.355525 12.113093 4.072702 26 C 3.739843 8.073400 9.902944 4.831535 6.815474 27 C 2.842028 6.699608 8.797275 4.832310 5.589218 28 C 4.878042 8.965939 10.884141 3.509087 7.921393 29 C 4.226324 7.747047 9.885293 3.508827 6.890269 30 C 5.071022 8.819052 10.875169 2.595990 7.952582 31 C 6.474973 9.978652 12.060526 1.158044 9.282764 32 H 3.328705 4.933723 5.913558 10.941296 2.140817 33 H 3.035332 2.721089 4.204857 9.489636 2.159668 34 H 3.997049 3.302525 3.914460 11.067814 2.200607 35 H 2.751845 5.337165 7.093669 9.272202 2.809911 36 H 4.032472 5.492048 6.787186 11.025314 2.769112 37 H 3.215205 6.409154 7.848763 10.085285 3.494348 38 H 3.798351 2.055037 4.152644 9.742011 1.936747 39 H 5.212531 3.576115 4.907191 11.446013 2.725015 40 H 7.583190 5.776620 5.184810 15.052138 4.715175 41 H 7.523314 5.202392 5.604475 13.909119 4.717944 42 H 6.401385 3.226318 2.155155 13.074418 3.916608 43 H 3.358685 7.324015 8.676285 7.724987 5.770635 44 H 7.265846 2.101910 2.150981 12.362253 4.910844 45 H 4.092486 8.464288 10.135935 5.635980 7.100354 46 H 2.469695 5.934431 8.094014 5.651556 4.806097 47 H 5.842809 9.922833 11.778889 3.488853 8.902477 48 H 4.861615 7.895569 10.096712 3.487799 7.224774 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902219 3.059929 0.000000 15 C 1.507533 2.889378 3.861650 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.841001 4.494026 17 C 3.548539 3.660879 1.395489 3.583330 4.888727 18 C 3.670965 4.424865 5.880400 4.269855 2.216357 19 C 4.441316 4.372698 2.449605 4.854407 5.829364 20 C 4.723049 4.816335 2.436794 4.643042 6.144898 21 C 4.797912 2.527950 3.431171 6.002977 5.393872 22 C 3.914111 4.506002 6.162179 4.777048 2.434731 23 C 5.056835 5.074226 2.788956 5.162068 6.512681 24 C 4.940031 5.572409 7.019640 5.312300 3.585314 25 C 5.598238 3.473839 4.010421 6.515943 6.180152 26 C 6.159279 6.717840 8.317077 6.569277 4.720264 27 C 5.225170 5.824368 7.024718 5.364587 4.127698 28 C 7.354381 7.857366 9.422421 7.643496 5.971431 29 C 6.588548 7.106070 8.298945 6.631613 5.513344 30 C 7.537472 8.025543 9.413557 7.669340 6.301404 31 C 8.921389 9.363501 10.722136 8.981342 7.721544 32 H 1.095004 2.806624 2.643402 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189650 2.642374 34 H 2.721649 1.089879 2.897607 4.203669 3.033271 35 H 2.160537 4.172172 3.510147 1.090486 2.737814 36 H 2.170088 4.239849 2.691140 1.092347 3.443567 37 H 2.162247 4.697344 4.010194 1.092017 2.722438 38 H 3.227511 2.449937 2.685975 3.766266 3.750238 39 H 3.735008 3.917202 2.133552 3.577359 4.908385 40 H 5.159449 5.044431 3.426071 5.646122 6.479829 41 H 5.604019 5.735707 3.423558 5.339415 6.999070 42 H 4.942002 2.860828 3.752129 6.229925 5.528635 43 H 4.948876 5.363718 7.158857 5.825770 3.494297 44 H 6.457712 4.456932 4.797645 7.243117 7.037773 45 H 6.334176 6.887998 8.583616 6.863372 4.839162 46 H 4.580779 5.215284 6.173521 4.622960 3.727904 47 H 8.291585 8.765420 10.410254 8.612285 6.866436 48 H 7.060285 7.543195 8.550213 6.972210 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634285 6.767528 0.000000 19 C 1.383895 2.789571 7.991635 0.000000 20 C 2.756169 1.392115 8.106930 2.428071 0.000000 21 C 3.402089 4.185371 6.869781 4.129210 4.805157 22 C 6.652088 7.247080 1.368374 8.007696 8.521406 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910832 7.745811 1.475050 9.258103 9.116979 25 C 4.534247 4.153591 7.384448 5.130803 4.785959 26 C 9.125743 9.106616 2.508056 10.487233 10.473691 27 C 8.099200 7.516211 2.484381 9.395356 8.888546 28 C 10.321722 10.101013 3.778913 11.674625 11.479454 29 C 9.422687 8.687742 3.763801 10.700490 10.047379 30 C 10.454057 9.913451 4.266665 11.770850 11.286160 31 C 11.808053 11.139156 5.704594 13.109397 12.500495 32 H 2.765941 3.846523 4.315013 3.985859 4.811414 33 H 4.123113 4.471006 3.659629 5.449164 5.722610 34 H 2.942028 4.210154 4.680609 4.229899 5.209967 35 H 4.551635 3.774537 4.071402 5.567826 4.933629 36 H 3.381439 2.958696 5.335340 4.156514 3.803211 37 H 4.574522 4.589594 4.290085 5.532201 5.540508 38 H 3.962720 2.851588 4.917869 5.012656 4.165621 39 H 3.355049 1.083638 6.547204 3.873173 2.148359 40 H 2.153591 3.872204 8.656399 1.082680 3.413386 41 H 3.839209 2.167391 8.869651 3.400548 1.083203 42 H 3.335496 4.693742 7.094866 3.997520 5.204987 43 H 7.567629 8.282155 2.213683 8.914725 9.544904 44 H 5.408496 4.672894 8.125097 5.877461 5.188527 45 H 9.249184 9.498277 2.735442 10.614027 10.840232 46 H 7.330506 6.551109 2.673396 8.581738 7.912447 47 H 11.257753 11.134423 4.655196 12.619596 12.511553 48 H 9.761874 8.771623 4.633866 10.983994 10.096345 21 22 23 24 25 21 C 0.000000 22 C 6.837623 0.000000 23 C 4.756590 8.826062 0.000000 24 C 7.934290 2.536681 9.768364 0.000000 25 C 2.091511 7.702232 5.217834 8.162762 0.000000 26 C 9.018120 3.022592 11.072158 1.401365 9.328184 27 C 8.099968 3.766758 9.714111 1.400856 7.980339 28 C 10.094398 4.404391 12.174932 2.421961 10.202291 29 C 9.280735 4.948091 10.948944 2.422024 8.981724 30 C 10.212142 5.203037 12.118501 2.791754 10.044045 31 C 11.474463 6.616789 13.395527 4.229700 11.162970 32 H 4.769777 4.230504 4.838547 5.697219 5.924847 33 H 3.245746 3.817183 6.102057 4.692241 3.888669 34 H 2.642763 4.444619 5.188133 5.971765 4.134687 35 H 6.321320 4.869946 5.694330 4.863361 6.510839 36 H 5.984577 5.798471 4.302656 6.375297 6.461713 37 H 6.875164 4.677861 5.930709 5.330852 7.535785 38 H 3.770889 5.622250 5.057094 5.622963 3.251047 39 H 4.680602 7.217173 3.372270 7.354257 4.238193 40 H 4.581335 8.524366 2.163054 9.986758 5.829426 41 H 5.641962 9.388805 2.141532 9.781227 5.300232 42 H 1.081185 6.861749 4.882262 8.273467 3.152428 43 H 7.557371 1.079922 9.796667 2.941691 8.488263 44 H 3.135850 8.551613 5.751289 8.774854 1.080504 45 H 9.162741 2.726973 11.317243 2.161992 9.694718 46 H 7.454607 4.031069 8.803291 2.146684 7.218608 47 H 10.968858 5.068208 13.169582 3.406310 11.139063 48 H 9.609898 5.890339 11.100716 3.406704 9.085874 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790962 1.386786 2.428602 0.000000 30 C 2.407465 2.407691 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805531 6.152495 8.075696 7.531512 8.391745 33 H 5.792447 4.971268 6.891835 6.215561 7.072656 34 H 7.002639 6.439325 8.234992 7.760583 8.567863 35 H 6.183748 4.662304 7.124169 5.845653 6.978162 36 H 7.651053 6.349300 8.708679 7.584828 8.678719 37 H 6.461510 5.534622 7.555129 6.775362 7.690739 38 H 6.961876 5.267023 7.824623 6.356945 7.560496 39 H 8.745058 6.945540 9.631525 8.025140 9.310923 40 H 11.157674 10.230725 12.393433 11.562694 12.577935 41 H 11.162479 9.422390 12.094544 10.502186 11.793677 42 H 9.287536 8.600510 10.443436 9.835973 10.691496 43 H 2.916128 4.304245 4.246808 5.302424 5.276923 44 H 9.946987 8.448438 10.720276 9.340866 10.442097 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394332 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150582 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398271 3.329256 0.000000 34 H 9.946546 2.562214 1.782545 0.000000 35 H 8.226746 3.061651 4.269404 4.699609 0.000000 36 H 9.963281 2.502439 4.747912 4.521920 1.777485 37 H 9.003342 2.488115 4.909119 4.831506 1.774753 38 H 8.740954 4.038715 2.567894 3.507067 3.450580 39 H 10.467912 4.300905 4.513770 4.670739 3.444610 40 H 13.942975 4.520696 6.127512 4.696281 6.453981 41 H 12.943896 5.785602 6.577215 6.217403 5.484820 42 H 12.000519 4.678443 3.636495 2.534680 6.707167 43 H 6.618993 5.166601 4.632099 5.206462 5.932542 44 H 11.472906 6.864986 4.778287 5.186481 7.124798 45 H 4.587356 6.825850 5.996991 7.006688 6.639191 46 H 4.600729 5.592513 4.467672 5.939439 3.821887 47 H 2.674336 8.951086 7.786560 9.075078 8.138903 48 H 2.673181 8.067925 6.701206 8.300463 6.074029 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963683 4.801169 0.000000 39 H 3.095290 4.632524 2.390030 0.000000 40 H 4.975817 6.201108 5.988404 4.955787 0.000000 41 H 4.460392 6.230071 4.724909 2.501820 4.297650 42 H 6.205315 6.991512 4.582176 5.346291 4.212417 43 H 6.842732 5.655003 6.600576 8.272132 9.365254 44 H 7.148473 8.296884 3.768104 4.599079 6.604733 45 H 7.950826 6.661249 7.481979 9.248878 11.196652 46 H 5.533164 4.945254 4.345719 5.923639 9.468735 47 H 9.688980 8.460669 8.858897 10.691135 13.301287 48 H 7.840285 7.199074 6.449427 8.003758 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127945 0.000000 43 H 10.431179 7.512977 0.000000 44 H 5.503092 4.168857 9.340955 0.000000 45 H 11.600633 9.310398 2.267103 10.392826 0.000000 46 H 8.400505 8.022486 4.774040 7.655097 4.295394 47 H 13.147681 11.271110 4.702797 11.667543 2.461274 48 H 10.446572 10.255640 6.322298 9.330513 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484615 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617404 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6738221896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 -0.000003 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000951 -0.000003361 -0.000001789 2 9 0.000000541 -0.000002409 -0.000000109 3 9 -0.000000204 0.000001236 0.000000596 4 8 -0.000000337 0.000001339 0.000000713 5 7 0.000000623 -0.000001037 0.000003466 6 7 0.000000015 -0.000000319 -0.000001663 7 7 -0.000001074 0.000000038 0.000004005 8 7 -0.000000524 -0.000001461 0.000005076 9 7 -0.000000505 0.000002678 -0.000001118 10 6 -0.000000144 0.000000099 0.000000047 11 6 0.000000378 -0.000000728 -0.000001635 12 6 0.000000068 -0.000001462 0.000001594 13 6 0.000000217 0.000000241 0.000000599 14 6 -0.000000047 0.000001218 -0.000002615 15 6 0.000000236 -0.000000894 -0.000001779 16 6 0.000000138 -0.000000878 -0.000000042 17 6 -0.000000489 0.000001936 0.000000588 18 6 0.000000683 -0.000001263 -0.000001565 19 6 0.000000126 -0.000000621 0.000000293 20 6 -0.000000393 0.000002283 0.000000713 21 6 0.000000081 -0.000001892 0.000003721 22 6 0.000000425 -0.000002462 -0.000002130 23 6 -0.000000390 0.000001027 0.000000597 24 6 0.000000170 -0.000000286 -0.000001484 25 6 0.000000323 0.000000632 0.000005266 26 6 0.000000147 -0.000001156 -0.000001969 27 6 -0.000000124 0.000001330 -0.000000927 28 6 0.000000318 -0.000000344 -0.000001853 29 6 -0.000000594 0.000002181 -0.000001174 30 6 -0.000000376 0.000001154 -0.000001159 31 6 -0.000000085 0.000002253 -0.000001223 32 1 0.000000412 -0.000001414 -0.000001962 33 1 0.000000146 -0.000001447 0.000001534 34 1 0.000000499 -0.000002557 0.000001127 35 1 -0.000000277 0.000001974 -0.000002426 36 1 -0.000000195 0.000001493 -0.000002720 37 1 0.000000107 0.000000627 -0.000004017 38 1 -0.000000461 0.000001486 0.000001866 39 1 -0.000000694 0.000002897 0.000000740 40 1 0.000000295 -0.000001600 0.000000016 41 1 -0.000000751 0.000003461 0.000000977 42 1 0.000000535 -0.000003196 0.000003489 43 1 0.000000876 -0.000003758 -0.000002016 44 1 -0.000000647 0.000001074 0.000006211 45 1 0.000000639 -0.000002424 -0.000002425 46 1 -0.000000358 0.000001961 -0.000000768 47 1 0.000000338 -0.000001012 -0.000002164 48 1 -0.000000620 0.000003364 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000092 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= 5.73D-11 DEPred=-6.14D-11 R=-9.34D-01 Trust test=-9.34D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.10899406D-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: 0.62767 0.37233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.236566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757809 -1.550721 2.613045 2 9 0 -3.555453 -0.924277 1.740457 3 9 0 -6.938808 -0.986700 -1.491115 4 8 0 -0.783507 0.306799 -1.221882 5 7 0 -2.203771 2.004648 0.784472 6 7 0 1.569202 -1.036964 0.238665 7 7 0 -1.994661 2.742596 -0.325327 8 7 0 -3.829704 3.466301 0.764804 9 7 0 8.696812 0.780436 -1.731129 10 6 0 -1.506663 -0.179505 -0.116723 11 6 0 -0.867569 -1.537877 0.290942 12 6 0 -1.387727 0.834057 1.046893 13 6 0 -2.976278 -0.397516 -0.489789 14 6 0 -0.783457 -2.491139 -0.903811 15 6 0 0.498717 -1.349553 0.899588 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420334 -0.237597 -1.803041 18 6 0 2.669094 -0.932669 1.066649 19 6 0 -5.270065 -0.968417 0.153001 20 6 0 -4.752108 -0.433370 -2.158053 21 6 0 -3.306587 2.438591 1.412927 22 6 0 2.416187 -1.173754 2.389661 23 6 0 -5.651871 -0.795511 -1.168820 24 6 0 3.973879 -0.574164 0.479469 25 6 0 -2.993484 3.608020 -0.292600 26 6 0 5.158059 -0.666389 1.223132 27 6 0 4.034250 -0.131997 -0.848402 28 6 0 6.375312 -0.316848 0.660585 29 6 0 5.247059 0.218553 -1.422322 30 6 0 6.420952 0.127802 -0.666379 31 6 0 7.681611 0.489295 -1.256082 32 1 0 -1.519502 -1.969449 1.057600 33 1 0 -0.343394 1.144264 1.131716 34 1 0 -1.718772 0.407357 1.993557 35 1 0 -0.125090 -2.073253 -1.666101 36 1 0 -1.773501 -2.650976 -1.336810 37 1 0 -0.383542 -3.455395 -0.583218 38 1 0 -1.026490 1.241679 -1.341737 39 1 0 -2.695120 0.039247 -2.559145 40 1 0 -5.980299 -1.248877 0.920533 41 1 0 -5.093715 -0.310241 -3.178579 42 1 0 -3.674639 1.985538 2.323004 43 1 0 3.095478 -1.143410 3.228634 44 1 0 -3.115047 4.364798 -1.054176 45 1 0 5.135330 -1.024950 2.246396 46 1 0 3.117385 -0.064824 -1.421909 47 1 0 7.289524 -0.391414 1.238450 48 1 0 5.290725 0.562916 -2.449456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740719 4.679107 0.000000 4 O 4.531302 4.239657 6.295503 0.000000 5 N 4.975468 3.364455 6.045414 2.987524 0.000000 6 N 2.561247 5.341364 8.682217 3.078008 4.876949 7 N 5.885804 4.488819 6.301690 2.864230 1.349055 8 N 7.044982 4.506028 5.880894 4.817540 2.186429 9 N 9.345261 12.848189 15.736994 9.505794 11.253873 10 C 3.802591 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351336 2.387160 3.818179 12 C 3.569779 2.876075 6.369548 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138983 6.363694 2.815959 5.007963 15 C 1.744572 4.162238 7.820736 2.981315 4.308986 16 C 5.225160 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754445 3.633581 18 C 2.535022 6.260917 9.942679 4.323669 5.696690 19 C 6.536525 2.337062 2.342681 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593083 21 C 5.820155 3.387934 5.775734 4.225244 1.341441 22 C 1.715290 6.012004 10.129726 5.047111 5.832914 23 C 7.480430 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642220 11.096852 5.128686 6.701244 25 C 7.009106 4.999085 6.173610 4.079905 2.086752 26 C 4.698521 8.732665 12.401772 6.498262 7.843686 27 C 4.972872 8.058133 11.025044 4.852094 6.792970 28 C 6.073786 10.007757 13.503492 7.428412 8.888496 29 C 6.290301 9.423029 12.245519 6.034542 7.973390 30 C 6.755978 10.316414 13.431511 7.228060 8.945019 31 C 8.189679 11.715334 14.696613 8.467154 10.206906 32 H 2.789424 2.388258 6.068823 3.304396 4.041815 33 H 3.266485 3.868690 7.410786 2.536626 2.078904 34 H 3.217342 2.282697 6.429238 3.350206 2.061176 35 H 4.400414 4.969122 6.902026 2.509081 5.191869 36 H 4.818656 3.953027 5.428998 3.121175 5.134181 37 H 3.891858 4.676221 7.063302 3.836921 5.915731 38 H 5.159604 4.537284 6.320086 0.973348 2.547328 39 H 6.418899 4.489447 4.494680 2.348216 3.909476 40 H 6.953978 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423676 42 H 5.677662 2.969948 5.834081 4.872682 2.128591 43 H 2.451438 6.818913 11.089972 6.079204 6.630704 44 H 7.964978 5.998187 6.591706 4.683114 3.127517 45 H 4.424201 8.706080 12.639432 6.988214 8.073295 46 H 4.904726 7.434110 10.098597 3.923655 6.120909 47 H 6.774717 10.869659 14.500011 8.468445 9.801523 48 H 7.116438 9.900605 12.364513 6.202324 8.288809 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614844 10.960563 13.052094 0.000000 10 C 3.212862 2.969905 4.411974 10.374907 0.000000 11 C 2.488273 4.469069 5.834431 10.046927 1.555572 12 C 3.591293 2.427730 3.601601 10.460316 1.547726 13 C 4.647680 3.294074 4.151074 11.797861 1.531821 14 C 2.992471 5.403114 6.896012 10.062960 2.546799 15 C 1.296329 4.946012 6.476561 8.869401 2.534452 16 C 5.514753 4.082657 4.243384 12.911657 2.561610 17 C 5.450048 3.619079 4.525513 12.160049 2.551310 18 C 1.380651 6.098834 7.853434 6.862629 4.405062 19 C 6.840147 4.972795 4.702729 14.201482 3.854650 20 C 6.787308 4.587937 4.959975 13.510331 3.842446 21 C 6.101778 2.198885 1.322839 12.518632 3.526186 22 C 2.315790 6.493422 7.948674 7.761831 4.760173 23 C 7.360924 5.157990 5.022173 14.445916 4.320777 24 C 2.460618 6.875469 8.792195 5.387743 5.526983 25 C 6.532704 1.321998 1.355525 12.113118 4.072704 26 C 3.739840 8.073433 9.902984 4.831535 6.815482 27 C 2.842031 6.699601 8.797270 4.832310 5.589216 28 C 4.878040 8.965973 10.884183 3.509087 7.921402 29 C 4.226326 7.747045 9.885293 3.508827 6.890269 30 C 5.071022 8.819070 10.875192 2.595990 7.952587 31 C 6.474973 9.978673 12.060552 1.158044 9.282770 32 H 3.328705 4.933723 5.913555 10.941296 2.140817 33 H 3.035345 2.721089 4.204859 9.489656 2.159667 34 H 3.997059 3.302526 3.914461 11.067830 2.200608 35 H 2.751846 5.337169 7.093667 9.272202 2.809910 36 H 4.032471 5.492052 6.787182 11.025313 2.769113 37 H 3.215200 6.409157 7.848762 10.085276 3.494348 38 H 3.798355 2.055041 4.152645 9.742021 1.936747 39 H 5.212524 3.576126 4.907200 11.446007 2.725015 40 H 7.583193 5.776619 5.184805 15.052143 4.715175 41 H 7.523307 5.202403 5.604485 13.909109 4.717944 42 H 6.401395 3.226317 2.155155 13.074443 3.916606 43 H 3.358685 7.324015 8.676292 7.724984 5.770634 44 H 7.265855 2.101910 2.150981 12.362278 4.910846 45 H 4.092481 8.464333 10.135990 5.635981 7.100365 46 H 2.469703 5.934400 8.093985 5.651556 4.806088 47 H 5.842806 9.922877 11.778944 3.488853 8.902488 48 H 4.861619 7.895554 10.096699 3.487799 7.224771 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059924 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840996 4.494029 17 C 3.548536 3.660882 1.395490 3.583321 4.888723 18 C 3.670965 4.424874 5.880401 4.269854 2.216357 19 C 4.441316 4.372700 2.449605 4.854399 5.829366 20 C 4.723046 4.816338 2.436794 4.643030 6.144895 21 C 4.797912 2.527950 3.431171 6.002974 5.393876 22 C 3.914111 4.506006 6.162180 4.777048 2.434731 23 C 5.056832 5.074228 2.788956 5.162057 6.512680 24 C 4.940031 5.572422 7.019641 5.312298 3.585314 25 C 5.598240 3.473840 4.010424 6.515945 6.180155 26 C 6.159275 6.717866 8.317081 6.569263 4.720261 27 C 5.225174 5.824366 7.024715 5.364599 4.127700 28 C 7.354378 7.857391 9.422426 7.643484 5.971429 29 C 6.588551 7.106072 8.298942 6.631622 5.513345 30 C 7.537472 8.025557 9.413558 7.669337 6.301404 31 C 8.921390 9.363517 10.722138 8.981340 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721650 1.089879 2.897610 4.203669 3.033276 35 H 2.160537 4.172175 3.510139 1.090486 2.737816 36 H 2.170088 4.239849 2.691134 1.092347 3.443567 37 H 2.162247 4.697345 4.010191 1.092017 2.722437 38 H 3.227511 2.449939 2.685973 3.766267 3.750237 39 H 3.735005 3.917207 2.133553 3.577351 4.908380 40 H 5.159449 5.044432 3.426071 5.646115 6.479832 41 H 5.604014 5.735711 3.423558 5.339401 6.999065 42 H 4.942000 2.860827 3.752127 6.229920 5.528639 43 H 4.948876 5.363720 7.158858 5.825771 3.494297 44 H 6.457714 4.456933 4.797648 7.243120 7.037776 45 H 6.334168 6.888032 8.583622 6.863349 4.839156 46 H 4.580786 5.215266 6.173513 4.622986 3.727908 47 H 8.291581 8.765452 10.410261 8.612267 6.866433 48 H 7.060290 7.543188 8.550208 6.972227 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402085 4.185375 6.869794 4.129208 4.805163 22 C 6.652094 7.247077 1.368373 8.007701 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910837 7.745807 1.475049 9.258106 9.116974 25 C 4.534246 4.153601 7.384457 5.130804 4.785970 26 C 9.125752 9.106614 2.508055 10.487239 10.473688 27 C 8.099200 7.516204 2.484381 9.395355 8.888538 28 C 10.321730 10.101011 3.778912 11.674630 11.479450 29 C 9.422687 8.687735 3.763801 10.700488 10.047371 30 C 10.454061 9.913447 4.266664 11.770852 11.286154 31 C 11.808058 11.139153 5.704594 13.109400 12.500489 32 H 2.765944 3.846523 4.315013 3.985861 4.811414 33 H 4.123113 4.471007 3.659640 5.449165 5.722611 34 H 2.942031 4.210158 4.680620 4.229903 5.209973 35 H 4.551628 3.774522 4.071403 5.567815 4.933612 36 H 3.381430 2.958688 5.335340 4.156502 3.803199 37 H 4.574519 4.589586 4.290081 5.532195 5.540497 38 H 3.962718 2.851586 4.917871 5.012653 4.165620 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400547 1.083203 42 H 3.335491 4.693745 7.094879 3.997517 5.204991 43 H 7.567635 8.282153 2.213683 8.914732 9.544902 44 H 5.408496 4.672904 8.125106 5.877462 5.188538 45 H 9.249194 9.498276 2.735441 10.614035 10.840229 46 H 7.330500 6.551098 2.673395 8.581733 7.912437 47 H 11.257764 11.134423 4.655195 12.619604 12.511550 48 H 9.761872 8.771614 4.633866 10.983991 10.096336 21 22 23 24 25 21 C 0.000000 22 C 6.837630 0.000000 23 C 4.756593 8.826064 0.000000 24 C 7.934307 2.536680 9.768363 0.000000 25 C 2.091511 7.702235 5.217840 8.162776 0.000000 26 C 9.018158 3.022594 11.072159 1.401365 9.328220 27 C 8.099964 3.766755 9.714106 1.400856 7.980332 28 C 10.094436 4.404392 12.174932 2.421961 10.202328 29 C 9.280737 4.948088 10.948939 2.422024 8.981721 30 C 10.212163 5.203035 12.118498 2.791754 10.044065 31 C 11.474487 6.616787 13.395524 4.229700 11.162992 32 H 4.769774 4.230504 4.838548 5.697218 5.924847 33 H 3.245748 3.817187 6.102059 4.692256 3.888669 34 H 2.642764 4.444626 5.188138 5.971778 4.134688 35 H 6.321319 4.869948 5.694314 4.863362 6.510841 36 H 5.984572 5.798471 4.302642 6.375296 6.461716 37 H 6.875162 4.677861 5.930699 5.330846 7.535787 38 H 3.770890 5.622248 5.057092 5.622969 3.251050 39 H 4.680608 7.217168 3.372270 7.354250 4.238205 40 H 4.581332 8.524374 2.163054 9.986763 5.829425 41 H 5.641970 9.388801 2.141532 9.781219 5.300246 42 H 1.081185 6.861758 4.882264 8.273483 3.152428 43 H 7.557378 1.079922 9.796669 2.941689 8.488264 44 H 3.135850 8.551615 5.751296 8.774867 1.080504 45 H 9.162792 2.726977 11.317245 2.161991 9.694768 46 H 7.454582 4.031064 8.803283 2.146684 7.218576 47 H 10.968908 5.068210 13.169583 3.406310 11.139113 48 H 9.609887 5.890335 11.100709 3.406705 9.085857 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152498 8.075692 7.531515 8.391744 33 H 5.792479 4.971265 6.891866 6.215563 7.072674 34 H 7.002664 6.439324 8.235016 7.760585 8.567877 35 H 6.183737 4.662319 7.124160 5.845665 6.978163 36 H 7.651041 6.349313 8.708668 7.584839 8.678718 37 H 6.461486 5.534635 7.555107 6.775372 7.690732 38 H 6.961892 5.267016 7.824639 6.356942 7.560504 39 H 8.745054 6.945530 9.631521 8.025131 9.310916 40 H 11.157683 10.230726 12.393441 11.562694 12.577939 41 H 11.162472 9.422380 12.094536 10.502175 11.793667 42 H 9.287572 8.600508 10.443473 9.835975 10.691518 43 H 2.916132 4.304239 4.246810 5.302418 5.276920 44 H 9.947023 8.448429 10.720314 9.340862 10.442116 45 H 1.084505 3.404044 2.133955 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398289 3.329254 0.000000 34 H 9.946561 2.562212 1.782545 0.000000 35 H 8.226746 3.061651 4.269409 4.699611 0.000000 36 H 9.963281 2.502438 4.747914 4.521918 1.777485 37 H 9.003334 2.488116 4.909121 4.831507 1.774753 38 H 8.740964 4.038715 2.567894 3.507069 3.450581 39 H 10.467906 4.300904 4.513772 4.670744 3.444595 40 H 13.942980 4.520699 6.127514 4.696286 6.453971 41 H 12.943887 5.785601 6.577217 6.217409 5.484800 42 H 12.000542 4.678438 3.636496 2.534680 6.707163 43 H 6.618990 5.166601 4.632100 5.206467 5.932545 44 H 11.472929 6.864987 4.778287 5.186482 7.124801 45 H 4.587357 6.825841 5.997034 7.006722 6.639171 46 H 4.600729 5.592520 4.467648 5.939426 3.821919 47 H 2.674336 8.951080 7.786599 9.075110 8.138888 48 H 2.673181 8.067930 6.701197 8.300458 6.074050 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801170 0.000000 39 H 3.095285 4.632516 2.390031 0.000000 40 H 4.975805 6.201103 5.988402 4.955787 0.000000 41 H 4.460378 6.230058 4.724908 2.501819 4.297649 42 H 6.205307 6.991508 4.582177 5.346296 4.212413 43 H 6.842733 5.655004 6.600573 8.272127 9.365264 44 H 7.148477 8.296887 3.768107 4.599093 6.604732 45 H 7.950803 6.661210 7.482001 9.248875 11.196663 46 H 5.533190 4.945287 4.345696 5.923626 9.468731 47 H 9.688963 8.460638 8.858919 10.691132 13.301297 48 H 7.840304 7.199095 6.449416 8.003747 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127952 0.000000 43 H 10.431175 7.512986 0.000000 44 H 5.503108 4.168857 9.340955 0.000000 45 H 11.600626 9.310449 2.267117 10.392876 0.000000 46 H 8.400493 8.022465 4.774031 7.655062 4.295394 47 H 13.147674 11.271159 4.702802 11.667595 2.461275 48 H 10.446560 10.255631 6.322291 9.330493 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733040914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3374 2499. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000795 -0.000003156 -0.000002001 2 9 0.000000510 -0.000002424 -0.000000215 3 9 -0.000000337 0.000001272 0.000000596 4 8 -0.000000314 0.000001483 0.000000691 5 7 0.000000054 -0.000001093 0.000003011 6 7 0.000000047 -0.000000156 -0.000001586 7 7 -0.000000363 0.000000144 0.000004133 8 7 -0.000000213 -0.000001193 0.000005359 9 7 -0.000000482 0.000002748 -0.000001095 10 6 -0.000000148 0.000000057 0.000000274 11 6 0.000000249 -0.000000458 -0.000001548 12 6 0.000000126 -0.000001380 0.000001470 13 6 -0.000000135 0.000000319 0.000000393 14 6 -0.000000036 0.000001063 -0.000002724 15 6 0.000000296 -0.000001140 -0.000001653 16 6 0.000000252 -0.000000826 0.000000103 17 6 -0.000000358 0.000001910 0.000000751 18 6 0.000000414 -0.000001162 -0.000001647 19 6 0.000000149 -0.000000617 0.000000270 20 6 -0.000000489 0.000002276 0.000000702 21 6 0.000000292 -0.000002142 0.000003897 22 6 0.000000620 -0.000002750 -0.000001919 23 6 -0.000000248 0.000000968 0.000000545 24 6 0.000000141 -0.000000300 -0.000001576 25 6 -0.000000173 0.000000092 0.000005109 26 6 0.000000400 -0.000001113 -0.000001955 27 6 -0.000000165 0.000001330 -0.000001092 28 6 0.000000207 -0.000000286 -0.000001989 29 6 -0.000000257 0.000002096 -0.000000898 30 6 -0.000000143 0.000001279 -0.000001342 31 6 -0.000000518 0.000002053 -0.000001099 32 1 0.000000399 -0.000001437 -0.000001919 33 1 0.000000173 -0.000001443 0.000001578 34 1 0.000000481 -0.000002575 0.000001019 35 1 -0.000000263 0.000001993 -0.000002407 36 1 -0.000000133 0.000001483 -0.000002697 37 1 0.000000113 0.000000657 -0.000004024 38 1 -0.000000402 0.000001514 0.000001864 39 1 -0.000000670 0.000002906 0.000000806 40 1 0.000000303 -0.000001603 0.000000051 41 1 -0.000000769 0.000003486 0.000000971 42 1 0.000000419 -0.000003130 0.000003448 43 1 0.000000886 -0.000003742 -0.000002049 44 1 -0.000000619 0.000001069 0.000006202 45 1 0.000000623 -0.000002367 -0.000002390 46 1 -0.000000360 0.000001924 -0.000000761 47 1 0.000000304 -0.000000964 -0.000002152 48 1 -0.000000660 0.000003334 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 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= 2.05D-11 DEPred=-2.24D-11 R=-9.15D-01 Trust test=-9.15D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.37854078D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00344 A46 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09284 A81 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14161 0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13833 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 0.00001 0.00001 3.12661 D5 -2.90007 0.00000 0.00000 0.00001 0.00001 -2.90006 D6 -0.82120 -0.00000 0.00000 0.00001 0.00001 -0.82119 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30090 D8 3.02895 0.00000 0.00000 -0.00001 -0.00001 3.02895 D9 0.01403 0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01990 -0.00000 0.00000 -0.00001 -0.00001 -1.01990 D11 1.05744 -0.00000 0.00000 -0.00001 -0.00001 1.05743 D12 3.12680 -0.00000 0.00000 -0.00001 -0.00001 3.12680 D13 1.96644 -0.00000 0.00000 -0.00002 -0.00002 1.96643 D14 -2.23941 -0.00000 0.00000 -0.00001 -0.00001 -2.23942 D15 -0.17004 -0.00000 0.00000 -0.00001 -0.00001 -0.17006 D16 -0.01984 -0.00000 0.00000 0.00000 0.00000 -0.01984 D17 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 0.00001 0.00001 -3.01906 D19 0.12970 0.00000 0.00000 0.00001 0.00001 0.12971 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D22 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13230 -0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 0.00000 -0.00000 -0.00000 -0.92873 D31 1.22458 -0.00000 0.00000 -0.00000 -0.00000 1.22458 D32 -3.00909 -0.00000 0.00000 -0.00000 -0.00000 -3.00909 D33 -2.99481 -0.00000 0.00000 -0.00000 -0.00000 -2.99481 D34 -0.84150 0.00000 0.00000 -0.00000 -0.00000 -0.84150 D35 1.20802 -0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16521 -0.00000 0.00000 -0.00000 -0.00000 1.16521 D37 -2.96466 0.00000 0.00000 -0.00000 -0.00000 -2.96466 D38 -0.91515 -0.00000 0.00000 -0.00000 -0.00000 -0.91515 D39 1.29056 0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 -0.00000 -0.00000 -2.90114 D42 -2.94488 -0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 -0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 0.00000 0.00000 -0.00000 -0.00000 -0.85339 D45 -0.83209 -0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 -0.00000 -0.00000 -2.91252 D47 1.25940 0.00000 0.00000 -0.00000 -0.00000 1.25940 D48 -3.04262 -0.00000 0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 -0.00000 0.00000 -0.00001 -0.00001 0.10021 D50 1.18225 -0.00000 0.00000 -0.00000 -0.00000 1.18224 D51 -1.95809 -0.00000 0.00000 -0.00001 -0.00001 -1.95810 D52 -0.93657 0.00000 0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 0.00000 0.00000 -0.00001 -0.00001 2.20627 D54 1.10613 -0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 -0.00000 0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 0.00000 0.00000 0.00000 3.11907 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 -0.00000 0.00000 0.00000 0.00000 -3.12883 D61 1.05321 -0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03912 -0.00000 0.00000 0.00000 0.00000 -1.03912 D63 1.86192 -0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28297 -0.00000 0.00000 0.00000 0.00000 -1.28297 D65 -2.25665 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0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 -0.00001 -0.00001 -3.12664 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95710 -0.00000 0.00000 -0.00008 -0.00008 -2.95718 D90 0.18457 -0.00000 0.00000 -0.00008 -0.00008 0.18449 D91 0.19266 -0.00000 0.00000 -0.00008 -0.00008 0.19257 D92 -2.94886 -0.00000 0.00000 -0.00008 -0.00008 -2.94895 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 0.00000 -0.00001 -0.00001 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 -0.00000 0.00000 0.00001 0.00001 3.12437 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 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 0.000048 0.000004 NO Predicted change in Energy=-2.550196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757809 -1.550740 2.613038 2 9 0 -3.555452 -0.924303 1.740450 3 9 0 -6.938809 -0.986671 -1.491121 4 8 0 -0.783504 0.306806 -1.221873 5 7 0 -2.203768 2.004640 0.784490 6 7 0 1.569202 -1.036968 0.238661 7 7 0 -1.994645 2.742601 -0.325298 8 7 0 -3.829706 3.466287 0.764815 9 7 0 8.696807 0.780444 -1.731136 10 6 0 -1.506662 -0.179506 -0.116719 11 6 0 -0.867570 -1.537882 0.290936 12 6 0 -1.387727 0.834047 1.046905 13 6 0 -2.976277 -0.397512 -0.489789 14 6 0 -0.783459 -2.491135 -0.903825 15 6 0 0.498717 -1.349563 0.899582 16 6 0 -3.934627 -0.764333 0.453199 17 6 0 -3.420334 -0.237571 -1.803038 18 6 0 2.669094 -0.932677 1.066646 19 6 0 -5.270065 -0.968416 0.152995 20 6 0 -4.752108 -0.433337 -2.158053 21 6 0 -3.306594 2.438572 1.412934 22 6 0 2.416186 -1.173771 2.389657 23 6 0 -5.651871 -0.795490 -1.168824 24 6 0 3.973879 -0.574168 0.479466 25 6 0 -2.993473 3.608020 -0.292576 26 6 0 5.158049 -0.666304 1.223157 27 6 0 4.034260 -0.132087 -0.848434 28 6 0 6.375300 -0.316761 0.660608 29 6 0 5.247068 0.218463 -1.422355 30 6 0 6.420950 0.127801 -0.666385 31 6 0 7.681607 0.489299 -1.256089 32 1 0 -1.519503 -1.969459 1.057590 33 1 0 -0.343394 1.144251 1.131735 34 1 0 -1.718777 0.407339 1.993564 35 1 0 -0.125091 -2.073244 -1.666111 36 1 0 -1.773502 -2.650967 -1.336825 37 1 0 -0.383546 -3.455394 -0.583238 38 1 0 -1.026481 1.241689 -1.341718 39 1 0 -2.695119 0.039283 -2.559139 40 1 0 -5.980299 -1.248885 0.920523 41 1 0 -5.093715 -0.310191 -3.178576 42 1 0 -3.674657 1.985508 2.323001 43 1 0 3.095477 -1.143437 3.228630 44 1 0 -3.115028 4.364806 -1.054146 45 1 0 5.135313 -1.024790 2.246446 46 1 0 3.117403 -0.064982 -1.421962 47 1 0 7.289502 -0.391256 1.238496 48 1 0 5.290741 0.562759 -2.449511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531298 4.239657 6.295503 0.000000 5 N 4.975466 3.364464 6.045408 2.987521 0.000000 6 N 2.561246 5.341361 8.682219 3.078005 4.876947 7 N 5.885797 4.488833 6.301696 2.864229 1.349055 8 N 7.044983 4.506036 5.880868 4.817530 2.186429 9 N 9.345263 12.848187 15.736987 9.505786 11.253869 10 C 3.802589 2.863798 5.661159 1.407417 2.463459 11 C 2.834463 3.114849 6.351339 2.387160 3.818178 12 C 3.569777 2.876079 6.369544 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416665 2.826816 14 C 3.953248 4.138974 6.363699 2.815960 5.007962 15 C 1.744572 4.162234 7.820738 2.981313 4.308986 16 C 5.225160 1.351436 3.585376 3.725961 3.282201 17 C 6.219567 3.611948 3.610832 2.754446 3.633572 18 C 2.535022 6.260915 9.942680 4.323664 5.696686 19 C 6.536527 2.337062 2.342682 4.862683 4.317410 20 C 7.373675 4.107476 2.352156 4.144161 4.593074 21 C 5.820158 3.387938 5.775708 4.225236 1.341441 22 C 1.715290 6.012002 10.129728 5.047106 5.832910 23 C 7.480433 3.588236 1.340386 4.991881 4.852378 24 C 3.981070 7.642218 11.096852 5.128680 6.701240 25 C 7.009102 4.999096 6.173602 4.079898 2.086751 26 C 4.698521 8.732654 12.401770 6.498243 7.843642 27 C 4.972875 8.058142 11.025044 4.852106 6.793014 28 C 6.073787 10.007747 13.503489 7.428394 8.888456 29 C 6.290304 9.423037 12.245517 6.034550 7.973428 30 C 6.755980 10.316413 13.431507 7.228054 8.945017 31 C 8.189681 11.715333 14.696608 8.467147 10.206903 32 H 2.789425 2.388250 6.068829 3.304396 4.041815 33 H 3.266478 3.868691 7.410783 2.536628 2.078904 34 H 3.217344 2.282698 6.429232 3.350206 2.061176 35 H 4.400413 4.969115 6.902030 2.509083 5.191868 36 H 4.818657 3.953017 5.429004 3.121176 5.134179 37 H 3.891860 4.676210 7.063308 3.836922 5.915730 38 H 5.159597 4.537287 6.320089 0.973348 2.547324 39 H 6.418901 4.489447 4.494680 2.348216 3.909464 40 H 6.953979 2.580216 2.608357 5.832385 4.986594 41 H 8.325989 5.190396 2.590270 4.773604 5.423664 42 H 5.677669 2.969945 5.834044 4.872673 2.128591 43 H 2.451436 6.818912 11.089974 6.079200 6.630702 44 H 7.964973 5.998201 6.591703 4.683108 3.127516 45 H 4.424200 8.706063 12.639434 6.988189 8.073220 46 H 4.904731 7.434129 10.098598 3.923689 6.120999 47 H 6.774717 10.869643 14.500006 8.468420 9.801460 48 H 7.116442 9.900619 12.364511 6.202342 8.288875 6 7 8 9 10 6 N 0.000000 7 N 5.225342 0.000000 8 N 7.050131 2.253778 0.000000 9 N 7.614844 10.960546 13.052090 0.000000 10 C 3.212861 2.969907 4.411966 10.374903 0.000000 11 C 2.488273 4.469069 5.834426 10.046925 1.555572 12 C 3.591293 2.427730 3.601600 10.460316 1.547726 13 C 4.647679 3.294081 4.151062 11.797856 1.531821 14 C 2.992471 5.403116 6.896003 10.062957 2.546799 15 C 1.296329 4.946009 6.476560 8.869401 2.534452 16 C 5.514752 4.082668 4.243379 12.911653 2.561610 17 C 5.450049 3.619079 4.525486 12.160041 2.551310 18 C 1.380651 6.098823 7.853431 6.862630 4.405060 19 C 6.840146 4.972805 4.702718 14.201477 3.854650 20 C 6.787309 4.587938 4.959944 13.510323 3.842446 21 C 6.101777 2.198885 1.322839 12.518634 3.526178 22 C 2.315789 6.493411 7.948674 7.761834 4.760170 23 C 7.360925 5.157996 5.022150 14.445910 4.320777 24 C 2.460618 6.875455 8.792192 5.387744 5.526981 25 C 6.532697 1.321998 1.355525 12.113104 4.072700 26 C 3.739846 8.073374 9.902935 4.831535 6.815468 27 C 2.842024 6.699642 8.797319 4.832310 5.589228 28 C 4.878045 8.965918 10.884138 3.509087 7.921389 29 C 4.226321 7.747078 9.885338 3.508826 6.890278 30 C 5.071021 8.819056 10.875190 2.595990 7.952584 31 C 6.474973 9.978657 12.060549 1.158044 9.282766 32 H 3.328705 4.933726 5.913552 10.941295 2.140817 33 H 3.035345 2.721085 4.204861 9.489658 2.159668 34 H 3.997063 3.302525 3.914461 11.067836 2.200608 35 H 2.751845 5.337170 7.093658 9.272197 2.809911 36 H 4.032471 5.492056 6.787170 11.025309 2.769112 37 H 3.215202 6.409159 7.848754 10.085276 3.494348 38 H 3.798348 2.055040 4.152636 9.742008 1.936748 39 H 5.212526 3.576120 4.907169 11.445998 2.725016 40 H 7.583192 5.776632 5.184800 15.052139 4.715175 41 H 7.523309 5.202401 5.604448 13.909100 4.717944 42 H 6.401398 3.226317 2.155155 13.074453 3.916596 43 H 3.358685 7.324004 8.676295 7.724991 5.770633 44 H 7.265847 2.101910 2.150981 12.362258 4.910844 45 H 4.092493 8.464243 10.135905 5.635980 7.100344 46 H 2.469687 5.934495 8.094083 5.651555 4.806116 47 H 5.842812 9.922797 11.778871 3.488854 8.902469 48 H 4.861610 7.895622 10.096778 3.487798 7.224788 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059924 0.000000 15 C 1.507532 2.889382 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840992 4.494029 17 C 3.548540 3.660878 1.395490 3.583328 4.888726 18 C 3.670966 4.424873 5.880400 4.269856 2.216357 19 C 4.441316 4.372699 2.449605 4.854397 5.829367 20 C 4.723051 4.816334 2.436794 4.643038 6.144898 21 C 4.797907 2.527950 3.431156 6.002966 5.393876 22 C 3.914110 4.506004 6.162179 4.777049 2.434731 23 C 5.056835 5.074225 2.788956 5.162061 6.512683 24 C 4.940031 5.572421 7.019639 5.312298 3.585315 25 C 5.598237 3.473839 4.010420 6.515940 6.180151 26 C 6.159282 6.717834 8.317072 6.569290 4.720266 27 C 5.225165 5.824403 7.024721 5.364567 4.127695 28 C 7.354383 7.857364 9.422416 7.643505 5.971433 29 C 6.588544 7.106103 8.298947 6.631595 5.513342 30 C 7.537471 8.025558 9.413555 7.669335 6.301404 31 C 8.921388 9.363517 10.722134 8.981337 7.721544 32 H 1.095004 2.806621 2.643405 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189652 2.642377 34 H 2.721651 1.089879 2.897608 4.203669 3.033280 35 H 2.160537 4.172175 3.510140 1.090486 2.737815 36 H 2.170088 4.239848 2.691134 1.092347 3.443567 37 H 2.162247 4.697345 4.010191 1.092017 2.722438 38 H 3.227511 2.449937 2.685976 3.766269 3.750233 39 H 3.735011 3.917202 2.133553 3.577362 4.908384 40 H 5.159448 5.044432 3.426071 5.646112 6.479832 41 H 5.604021 5.735705 3.423558 5.339412 6.999070 42 H 4.941994 2.860827 3.752107 6.229909 5.528642 43 H 4.948876 5.363719 7.158857 5.825771 3.494297 44 H 6.457712 4.456932 4.797648 7.243117 7.037772 45 H 6.334184 6.887977 8.583610 6.863398 4.839167 46 H 4.580771 5.215338 6.173529 4.622922 3.727899 47 H 8.291589 8.765409 10.410247 8.612301 6.866439 48 H 7.060278 7.543239 8.550217 6.972181 6.151170 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767524 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106927 2.428071 0.000000 21 C 3.402076 4.185350 6.869795 4.129193 4.805134 22 C 6.652093 7.247077 1.368374 8.007702 8.521406 23 C 2.362383 2.386055 8.617111 1.386681 1.385389 24 C 7.910835 7.745805 1.475050 9.258105 9.116972 25 C 4.534250 4.153586 7.384448 5.130806 4.785955 26 C 9.125744 9.106608 2.508056 10.487234 10.473684 27 C 8.099206 7.516206 2.484381 9.395359 8.888539 28 C 10.321721 10.101003 3.778913 11.674624 11.479445 29 C 9.422692 8.687735 3.763801 10.700491 10.047369 30 C 10.454059 9.913442 4.266665 11.770850 11.286150 31 C 11.808055 11.139146 5.704595 13.109396 12.500483 32 H 2.765944 3.846529 4.315013 3.985862 4.811421 33 H 4.123113 4.471005 3.659637 5.449164 5.722609 34 H 2.942028 4.210153 4.680623 4.229899 5.209967 35 H 4.551625 3.774529 4.071403 5.567814 4.933619 36 H 3.381425 2.958697 5.335341 4.156500 3.803208 37 H 4.574515 4.589594 4.290085 5.532193 5.540506 38 H 3.962722 2.851588 4.917861 5.012657 4.165622 39 H 3.355049 1.083638 6.547198 3.873173 2.148358 40 H 2.153591 3.872204 8.656404 1.082680 3.413386 41 H 3.839208 2.167391 8.869645 3.400548 1.083203 42 H 3.335472 4.693716 7.094886 3.997490 5.204955 43 H 7.567635 8.282153 2.213684 8.914732 9.544904 44 H 5.408503 4.672893 8.125094 5.877468 5.188528 45 H 9.249183 9.498269 2.735443 10.614029 10.840227 46 H 7.330515 6.551107 2.673396 8.581742 7.912441 47 H 11.257751 11.134412 4.655195 12.619594 12.511543 48 H 9.761880 8.771617 4.633867 10.983995 10.096334 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756569 8.826065 0.000000 24 C 7.934309 2.536682 9.768362 0.000000 25 C 2.091511 7.702228 5.217833 8.162765 0.000000 26 C 9.018118 3.022590 11.072155 1.401365 9.328162 27 C 8.100013 3.766762 9.714107 1.400857 7.980377 28 C 10.094401 4.404390 12.174927 2.421961 10.202273 29 C 9.280781 4.948095 10.948938 2.422024 8.981760 30 C 10.212167 5.203038 12.118494 2.791754 10.044054 31 C 11.474490 6.616790 13.395519 4.229700 11.162980 32 H 4.769770 4.230504 4.838553 5.697219 5.924847 33 H 3.245751 3.817181 6.102057 4.692255 3.888669 34 H 2.642764 4.444629 5.188132 5.971782 4.134688 35 H 6.321311 4.869948 5.694317 4.863361 6.510836 36 H 5.984560 5.798472 4.302646 6.375296 6.461711 37 H 6.875155 4.677864 5.930704 5.330849 7.535783 38 H 3.770882 5.622239 5.057096 5.622957 3.251043 39 H 4.680582 7.217168 3.372270 7.354248 4.238184 40 H 4.581322 8.524375 2.163054 9.986763 5.829431 41 H 5.641938 9.388803 2.141532 9.781218 5.300225 42 H 1.081185 6.861768 4.882230 8.273492 3.152428 43 H 7.557385 1.079922 9.796671 2.941693 8.488259 44 H 3.135850 8.551605 5.751294 8.774853 1.080504 45 H 9.162719 2.726968 11.317243 2.161992 9.694675 46 H 7.454674 4.031074 8.803288 2.146684 7.218674 47 H 10.968848 5.068206 13.169576 3.406310 11.139029 48 H 9.609960 5.890343 11.100709 3.406705 9.085933 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790962 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399181 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805535 6.152490 8.075699 7.531508 8.391744 33 H 5.792437 4.971313 6.891833 6.215603 7.072676 34 H 7.002640 6.439361 8.234997 7.760617 8.567883 35 H 6.183762 4.662283 7.124180 5.845634 6.978159 36 H 7.651065 6.349282 8.708688 7.584811 8.678715 37 H 6.461529 5.534591 7.555142 6.775334 7.690732 38 H 6.961855 5.267038 7.824605 6.356958 7.560493 39 H 8.745047 6.945532 9.631512 8.025130 9.310911 40 H 11.157678 10.230730 12.393435 11.562697 12.577937 41 H 11.162470 9.422379 12.094531 10.502171 11.793662 42 H 9.287543 8.600559 10.443449 9.836022 10.691529 43 H 2.916124 4.304252 4.246807 5.302431 5.276927 44 H 9.946958 8.448473 10.720251 9.340899 10.442100 45 H 1.084505 3.404045 2.133953 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150582 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398292 3.329251 0.000000 34 H 9.946567 2.562211 1.782545 0.000000 35 H 8.226742 3.061651 4.269411 4.699612 0.000000 36 H 9.963277 2.502438 4.747913 4.521916 1.777485 37 H 9.003334 2.488116 4.909122 4.831507 1.774753 38 H 8.740951 4.038715 2.567893 3.507067 3.450582 39 H 10.467898 4.300912 4.513769 4.670739 3.444607 40 H 13.942977 4.520699 6.127513 4.696282 6.453968 41 H 12.943879 5.785609 6.577214 6.217402 5.484810 42 H 12.000553 4.678431 3.636502 2.534682 6.707154 43 H 6.618997 5.166600 4.632096 5.206471 5.932545 44 H 11.472910 6.864987 4.778285 5.186482 7.124797 45 H 4.587356 6.825858 5.996961 7.006675 6.639218 46 H 4.600728 5.592504 4.467742 5.939490 3.821844 47 H 2.674337 8.951090 7.786545 9.075075 8.138920 48 H 2.673181 8.067918 6.701263 8.300507 6.073999 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095299 4.632528 2.390030 0.000000 40 H 4.975801 6.201099 5.988406 4.955787 0.000000 41 H 4.460392 6.230070 4.724910 2.501819 4.297650 42 H 6.205290 6.991499 4.582169 5.346268 4.212390 43 H 6.842733 5.655005 6.600564 8.272127 9.365265 44 H 7.148474 8.296884 3.768101 4.599074 6.604743 45 H 7.950850 6.661287 7.481949 9.248868 11.196656 46 H 5.533130 4.945199 4.345757 5.923635 9.468740 47 H 9.688996 8.460693 8.858871 10.691120 13.301288 48 H 7.840257 7.199031 6.449453 8.003749 11.902753 41 42 43 44 45 41 H 0.000000 42 H 6.127913 0.000000 43 H 10.431177 7.513000 0.000000 44 H 5.503091 4.168857 9.340947 0.000000 45 H 11.600627 9.310388 2.267089 10.392776 0.000000 46 H 8.400493 8.022552 4.774050 7.655162 4.295394 47 H 13.147668 11.271111 4.702793 11.667502 2.461273 48 H 10.446555 10.255703 6.322308 9.330571 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484615 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6738645544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3263 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2824 2483. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 -0.000003266 -0.000001789 2 9 0.000000487 -0.000002415 -0.000000028 3 9 -0.000000179 0.000001253 0.000000619 4 8 -0.000000369 0.000001340 0.000000718 5 7 0.000000283 -0.000001113 0.000003259 6 7 0.000000312 -0.000000291 -0.000001638 7 7 -0.000000657 0.000000106 0.000003725 8 7 -0.000000200 -0.000001412 0.000005110 9 7 -0.000000341 0.000002731 -0.000001144 10 6 0.000000088 -0.000000035 0.000000130 11 6 0.000000184 -0.000000656 -0.000001634 12 6 0.000000181 -0.000001427 0.000001551 13 6 0.000000117 0.000000370 0.000000471 14 6 -0.000000069 0.000001120 -0.000002704 15 6 0.000000167 -0.000000914 -0.000001698 16 6 0.000000080 -0.000000938 0.000000060 17 6 -0.000000559 0.000001959 0.000000526 18 6 0.000000495 -0.000001195 -0.000001647 19 6 0.000000053 -0.000000612 0.000000202 20 6 -0.000000427 0.000002273 0.000000797 21 6 0.000000053 -0.000001850 0.000003946 22 6 0.000000608 -0.000002553 -0.000002097 23 6 -0.000000323 0.000001009 0.000000550 24 6 0.000000107 -0.000000284 -0.000001564 25 6 -0.000000093 0.000000480 0.000005441 26 6 0.000000143 -0.000001170 -0.000001984 27 6 -0.000000213 0.000001289 -0.000000861 28 6 0.000000317 -0.000000368 -0.000001761 29 6 -0.000000603 0.000002177 -0.000001066 30 6 -0.000000195 0.000001217 -0.000001196 31 6 -0.000000318 0.000002162 -0.000001238 32 1 0.000000428 -0.000001406 -0.000001998 33 1 0.000000169 -0.000001400 0.000001568 34 1 0.000000465 -0.000002609 0.000001098 35 1 -0.000000254 0.000002011 -0.000002412 36 1 -0.000000150 0.000001484 -0.000002696 37 1 0.000000124 0.000000655 -0.000004009 38 1 -0.000000441 0.000001537 0.000001883 39 1 -0.000000634 0.000002876 0.000000790 40 1 0.000000331 -0.000001596 0.000000034 41 1 -0.000000755 0.000003458 0.000001002 42 1 0.000000474 -0.000003177 0.000003453 43 1 0.000000871 -0.000003737 -0.000002069 44 1 -0.000000593 0.000000996 0.000006217 45 1 0.000000635 -0.000002427 -0.000002477 46 1 -0.000000342 0.000001979 -0.000000727 47 1 0.000000350 -0.000001022 -0.000002212 48 1 -0.000000619 0.000003388 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001710 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 0.000000071 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= -2.36D-11 DEPred=-2.55D-11 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.15177101D-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: 0.38027 0.61973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.011352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550721 2.613043 2 9 0 -3.555455 -0.924289 1.740453 3 9 0 -6.938805 -0.986695 -1.491126 4 8 0 -0.783505 0.306807 -1.221875 5 7 0 -2.203774 2.004646 0.784483 6 7 0 1.569203 -1.036964 0.238664 7 7 0 -1.994660 2.742600 -0.325311 8 7 0 -3.829711 3.466295 0.764813 9 7 0 8.696813 0.780427 -1.731137 10 6 0 -1.506663 -0.179503 -0.116719 11 6 0 -0.867569 -1.537876 0.290941 12 6 0 -1.387731 0.834055 1.046901 13 6 0 -2.976277 -0.397513 -0.489789 14 6 0 -0.783457 -2.491134 -0.903816 15 6 0 0.498718 -1.349554 0.899587 16 6 0 -3.934628 -0.764330 0.453199 17 6 0 -3.420331 -0.237586 -1.803041 18 6 0 2.669095 -0.932669 1.066648 19 6 0 -5.270065 -0.968420 0.152994 20 6 0 -4.752105 -0.433359 -2.158057 21 6 0 -3.306595 2.438583 1.412933 22 6 0 2.416187 -1.173753 2.389660 23 6 0 -5.651868 -0.795506 -1.168827 24 6 0 3.973880 -0.574166 0.479467 25 6 0 -2.993485 3.608021 -0.292585 26 6 0 5.158056 -0.666355 1.223141 27 6 0 4.034256 -0.132035 -0.848416 28 6 0 6.375309 -0.316816 0.660592 29 6 0 5.247065 0.218512 -1.422338 30 6 0 6.420953 0.127796 -0.666384 31 6 0 7.681612 0.489288 -1.256089 32 1 0 -1.519501 -1.969451 1.057597 33 1 0 -0.343397 1.144262 1.131728 34 1 0 -1.718778 0.407350 1.993562 35 1 0 -0.125091 -2.073245 -1.666105 36 1 0 -1.773501 -2.650971 -1.336815 37 1 0 -0.383541 -3.455390 -0.583226 38 1 0 -1.026488 1.241687 -1.341726 39 1 0 -2.695116 0.039263 -2.559142 40 1 0 -5.980299 -1.248885 0.920523 41 1 0 -5.093710 -0.310223 -3.178582 42 1 0 -3.674651 1.985524 2.323006 43 1 0 3.095478 -1.143412 3.228633 44 1 0 -3.115045 4.364804 -1.054158 45 1 0 5.135324 -1.024884 2.246416 46 1 0 3.117394 -0.064889 -1.421932 47 1 0 7.289517 -0.391353 1.238467 48 1 0 5.290733 0.562845 -2.449482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445007 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531298 4.239657 6.295503 0.000000 5 N 4.975464 3.364458 6.045414 2.987523 0.000000 6 N 2.561246 5.341365 8.682217 3.078007 4.876953 7 N 5.885798 4.488823 6.301693 2.864230 1.349055 8 N 7.044980 4.506030 5.880887 4.817537 2.186429 9 N 9.345262 12.848193 15.736990 9.505792 11.253882 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351336 2.387160 3.818179 12 C 3.569776 2.876076 6.369547 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138978 6.363692 2.815960 5.007963 15 C 1.744572 4.162238 7.820736 2.981313 4.308987 16 C 5.225161 1.351436 3.585376 3.725961 3.282199 17 C 6.219565 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260919 9.942679 4.323666 5.696691 19 C 6.536527 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593081 21 C 5.820154 3.387935 5.775728 4.225242 1.341441 22 C 1.715290 6.012006 10.129727 5.047106 5.832912 23 C 7.480432 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642222 11.096851 5.128683 6.701248 25 C 7.009102 4.999088 6.173610 4.079903 2.086752 26 C 4.698521 8.732664 12.401770 6.498254 7.843674 27 C 4.972873 8.058140 11.025043 4.852100 6.792995 28 C 6.073786 10.007757 13.503490 7.428405 8.888487 29 C 6.290302 9.423035 12.245516 6.034547 7.973415 30 C 6.755979 10.316417 13.431508 7.228059 8.945027 31 C 8.189680 11.715338 14.696610 8.467153 10.206915 32 H 2.789425 2.388255 6.068826 3.304396 4.041814 33 H 3.266479 3.868690 7.410785 2.536626 2.078904 34 H 3.217341 2.282698 6.429237 3.350206 2.061176 35 H 4.400415 4.969118 6.902022 2.509083 5.191869 36 H 4.818658 3.953020 5.428995 3.121178 5.134180 37 H 3.891861 4.676216 7.063301 3.836922 5.915731 38 H 5.159599 4.537284 6.320087 0.973348 2.547327 39 H 6.418898 4.489447 4.494679 2.348216 3.909473 40 H 6.953981 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423673 42 H 5.677663 2.969947 5.834071 4.872679 2.128590 43 H 2.451437 6.818916 11.089973 6.079199 6.630702 44 H 7.964973 5.998192 6.591708 4.683113 3.127517 45 H 4.424200 8.706076 12.639433 6.988203 8.073269 46 H 4.904728 7.434121 10.098596 3.923671 6.120954 47 H 6.774717 10.869656 14.500008 8.468435 9.801505 48 H 7.116440 9.900614 12.364510 6.202334 8.288846 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614844 10.960568 13.052105 0.000000 10 C 3.212863 2.969905 4.411971 10.374908 0.000000 11 C 2.488273 4.469069 5.834429 10.046926 1.555573 12 C 3.591297 2.427730 3.601601 10.460324 1.547726 13 C 4.647680 3.294076 4.151071 11.797861 1.531821 14 C 2.992470 5.403115 6.896009 10.062955 2.546799 15 C 1.296329 4.946011 6.476562 8.869401 2.534452 16 C 5.514754 4.082661 4.243383 12.911657 2.561610 17 C 5.450047 3.619080 4.525505 12.160045 2.551310 18 C 1.380652 6.098833 7.853437 6.862629 4.405062 19 C 6.840147 4.972799 4.702727 14.201481 3.854650 20 C 6.787307 4.587938 4.959967 13.510326 3.842446 21 C 6.101782 2.198885 1.322839 12.518645 3.526183 22 C 2.315789 6.493417 7.948674 7.761832 4.760171 23 C 7.360924 5.157993 5.022167 14.445913 4.320777 24 C 2.460618 6.875469 8.792200 5.387743 5.526984 25 C 6.532705 1.321998 1.355526 12.113125 4.072703 26 C 3.739842 8.073415 9.902970 4.831535 6.815478 27 C 2.842028 6.699626 8.797298 4.832310 5.589223 28 C 4.878042 8.965958 10.884173 3.509087 7.921398 29 C 4.226324 7.747068 9.885322 3.508827 6.890275 30 C 5.071021 8.819074 10.875202 2.595990 7.952588 31 C 6.474973 9.978677 12.060562 1.158044 9.282771 32 H 3.328705 4.933724 5.913554 10.941295 2.140817 33 H 3.035350 2.721087 4.204860 9.489666 2.159667 34 H 3.997065 3.302526 3.914461 11.067840 2.200609 35 H 2.751845 5.337170 7.093664 9.272198 2.809910 36 H 4.032470 5.492054 6.787177 11.025309 2.769113 37 H 3.215198 6.409158 7.848759 10.085270 3.494348 38 H 3.798354 2.055041 4.152643 9.742021 1.936747 39 H 5.212523 3.576125 4.907191 11.446002 2.725016 40 H 7.583194 5.776624 5.184805 15.052143 4.715175 41 H 7.523305 5.202403 5.604475 13.909102 4.717944 42 H 6.401400 3.226317 2.155155 13.074458 3.916603 43 H 3.358685 7.324009 8.676292 7.724987 5.770633 44 H 7.265856 2.101910 2.150981 12.362283 4.910846 45 H 4.092485 8.464301 10.135960 5.635980 7.100357 46 H 2.469697 5.934447 8.094033 5.651556 4.806102 47 H 5.842809 9.922852 11.778923 3.488853 8.902482 48 H 4.861615 7.895593 10.096742 3.487798 7.224781 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548537 3.660881 1.395490 3.583321 4.888723 18 C 3.670965 4.424877 5.880401 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854395 5.829367 20 C 4.723047 4.816337 2.436794 4.643030 6.144895 21 C 4.797910 2.527950 3.431167 6.002971 5.393877 22 C 3.914111 4.506006 6.162179 4.777049 2.434731 23 C 5.056833 5.074228 2.788956 5.162055 6.512681 24 C 4.940031 5.572426 7.019641 5.312297 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180154 26 C 6.159278 6.717858 8.317078 6.569273 4.720263 27 C 5.225170 5.824388 7.024718 5.364584 4.127698 28 C 7.354380 7.857386 9.422423 7.643491 5.971431 29 C 6.588548 7.106092 8.298945 6.631608 5.513344 30 C 7.537472 8.025564 9.413558 7.669334 6.301404 31 C 8.921389 9.363525 10.722137 8.981336 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642378 34 H 2.721651 1.089879 2.897610 4.203669 3.033279 35 H 2.160537 4.172176 3.510136 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722437 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735007 3.917206 2.133553 3.577353 4.908380 40 H 5.159448 5.044432 3.426071 5.646111 6.479833 41 H 5.604016 5.735709 3.423558 5.339402 6.999065 42 H 4.941998 2.860827 3.752121 6.229915 5.528641 43 H 4.948876 5.363719 7.158857 5.825772 3.494297 44 H 6.457714 4.456933 4.797649 7.243120 7.037775 45 H 6.334174 6.888013 8.583617 6.863368 4.839161 46 H 4.580780 5.215302 6.173520 4.622958 3.727904 47 H 8.291584 8.765440 10.410256 8.612279 6.866435 48 H 7.060285 7.543217 8.550213 6.972206 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402083 4.185368 6.869798 4.129204 4.805155 22 C 6.652095 7.247076 1.368373 8.007703 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745805 1.475049 9.258107 9.116972 25 C 4.534248 4.153598 7.384457 5.130806 4.785967 26 C 9.125750 9.106611 2.508055 10.487238 10.473685 27 C 8.099204 7.516204 2.484381 9.395357 8.888536 28 C 10.321729 10.101007 3.778912 11.674629 11.479447 29 C 9.422691 8.687734 3.763801 10.700490 10.047368 30 C 10.454062 9.913444 4.266664 11.770852 11.286151 31 C 11.808059 11.139149 5.704594 13.109399 12.500485 32 H 2.765945 3.846526 4.315013 3.985862 4.811417 33 H 4.123113 4.471006 3.659643 5.449165 5.722611 34 H 2.942031 4.210157 4.680625 4.229902 5.209972 35 H 4.551624 3.774520 4.071403 5.567810 4.933609 36 H 3.381424 2.958689 5.335340 4.156496 3.803199 37 H 4.574516 4.589587 4.290081 5.532192 5.540498 38 H 3.962719 2.851587 4.917868 5.012655 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335486 4.693736 7.094886 3.997509 5.204981 43 H 7.567637 8.282152 2.213683 8.914734 9.544902 44 H 5.408499 4.672902 8.125104 5.877466 5.188537 45 H 9.249192 9.498272 2.735442 10.614034 10.840227 46 H 7.330508 6.551100 2.673395 8.581737 7.912436 47 H 11.257761 11.134418 4.655195 12.619601 12.511546 48 H 9.761877 8.771615 4.633866 10.983993 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837632 0.000000 23 C 4.756587 8.826065 0.000000 24 C 7.934314 2.536681 9.768362 0.000000 25 C 2.091511 7.702231 5.217840 8.162777 0.000000 26 C 9.018148 3.022593 11.072157 1.401365 9.328202 27 C 8.099992 3.766757 9.714106 1.400857 7.980358 28 C 10.094430 4.404391 12.174929 2.421961 10.202313 29 C 9.280764 4.948091 10.948938 2.422024 8.981747 30 C 10.212174 5.203036 12.118496 2.791754 10.044070 31 C 11.474499 6.616788 13.395522 4.229700 11.162999 32 H 4.769772 4.230505 4.838550 5.697218 5.924847 33 H 3.245749 3.817184 6.102058 4.692262 3.888669 34 H 2.642764 4.444628 5.188137 5.971785 4.134688 35 H 6.321316 4.869950 5.694310 4.863361 6.510839 36 H 5.984567 5.798471 4.302639 6.375295 6.461715 37 H 6.875159 4.677862 5.930698 5.330844 7.535786 38 H 3.770888 5.622242 5.057093 5.622966 3.251048 39 H 4.680601 7.217166 3.372270 7.354248 4.238200 40 H 4.581330 8.524377 2.163054 9.986765 5.829428 41 H 5.641961 9.388800 2.141532 9.781216 5.300242 42 H 1.081185 6.861763 4.882255 8.273493 3.152428 43 H 7.557380 1.079922 9.796671 2.941691 8.488261 44 H 3.135850 8.551610 5.751297 8.774867 1.080504 45 H 9.162767 2.726974 11.317244 2.161991 9.694735 46 H 7.454627 4.031067 8.803284 2.146684 7.218624 47 H 10.968891 5.068208 13.169580 3.406310 11.139086 48 H 9.609927 5.890338 11.100708 3.406705 9.085900 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805530 6.152495 8.075694 7.531512 8.391744 33 H 5.792468 4.971293 6.891860 6.215588 7.072683 34 H 7.002659 6.439346 8.235015 7.760606 8.567887 35 H 6.183747 4.662303 7.124167 5.845650 6.978160 36 H 7.651049 6.349299 8.708674 7.584826 8.678715 37 H 6.461500 5.534613 7.555116 6.775351 7.690727 38 H 6.961879 5.267029 7.824628 6.356953 7.560504 39 H 8.745049 6.945529 9.631516 8.025129 9.310912 40 H 11.157683 10.230729 12.393441 11.562697 12.577940 41 H 11.162469 9.422376 12.094531 10.502170 11.793662 42 H 9.287566 8.600536 10.443471 9.836003 10.691531 43 H 2.916129 4.304244 4.246809 5.302423 5.276922 44 H 9.947002 8.448455 10.720296 9.340888 10.442120 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398299 3.329252 0.000000 34 H 9.946571 2.562211 1.782545 0.000000 35 H 8.226743 3.061651 4.269412 4.699612 0.000000 36 H 9.963277 2.502437 4.747914 4.521917 1.777485 37 H 9.003328 2.488116 4.909122 4.831507 1.774753 38 H 8.740963 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300908 4.513771 4.670743 3.444595 40 H 13.942980 4.520699 6.127514 4.696285 6.453966 41 H 12.943880 5.785604 6.577216 6.217407 5.484798 42 H 12.000556 4.678435 3.636498 2.534681 6.707159 43 H 6.618992 5.166601 4.632097 5.206469 5.932547 44 H 11.472933 6.864987 4.778286 5.186482 7.124800 45 H 4.587357 6.825847 5.997009 7.006707 6.639190 46 H 4.600729 5.592514 4.467695 5.939458 3.821887 47 H 2.674336 8.951084 7.786584 9.075101 8.138900 48 H 2.673181 8.067925 6.701234 8.300486 6.074027 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095290 4.632519 2.390031 0.000000 40 H 4.975798 6.201099 5.988403 4.955787 0.000000 41 H 4.460380 6.230059 4.724909 2.501819 4.297649 42 H 6.205299 6.991504 4.582174 5.346288 4.212407 43 H 6.842733 5.655005 6.600567 8.272124 9.365267 44 H 7.148477 8.296886 3.768106 4.599089 6.604737 45 H 7.950821 6.661239 7.481981 9.248870 11.196662 46 H 5.533164 4.945247 4.345725 5.923627 9.468736 47 H 9.688975 8.460656 8.858902 10.691125 13.301296 48 H 7.840283 7.199064 6.449437 8.003746 11.902751 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431175 7.512992 0.000000 44 H 5.503105 4.168857 9.340949 0.000000 45 H 11.600624 9.310429 2.267106 10.392840 0.000000 46 H 8.400490 8.022508 4.774038 7.655112 4.295394 47 H 13.147669 11.271147 4.702799 11.667565 2.461274 48 H 10.446554 10.255670 6.322297 9.330537 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733324172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3417 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2820 2632. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 -0.000003165 -0.000001981 2 9 0.000000457 -0.000002413 -0.000000239 3 9 -0.000000363 0.000001272 0.000000589 4 8 -0.000000347 0.000001443 0.000000688 5 7 -0.000000011 -0.000001057 0.000002972 6 7 -0.000000115 -0.000000252 -0.000001568 7 7 -0.000000287 0.000000128 0.000004217 8 7 -0.000000258 -0.000001159 0.000005321 9 7 -0.000000615 0.000002709 -0.000001033 10 6 -0.000000133 -0.000000002 0.000000343 11 6 0.000000200 -0.000000457 -0.000001520 12 6 0.000000146 -0.000001314 0.000001485 13 6 -0.000000210 0.000000313 0.000000317 14 6 -0.000000038 0.000001033 -0.000002758 15 6 0.000000522 -0.000001022 -0.000001769 16 6 0.000000328 -0.000000837 0.000000099 17 6 -0.000000314 0.000001928 0.000000838 18 6 0.000000193 -0.000001142 -0.000001754 19 6 0.000000166 -0.000000619 0.000000293 20 6 -0.000000475 0.000002285 0.000000690 21 6 0.000000409 -0.000002217 0.000003897 22 6 0.000000660 -0.000002789 -0.000001728 23 6 -0.000000248 0.000000962 0.000000557 24 6 0.000000261 -0.000000284 -0.000001568 25 6 -0.000000249 0.000000113 0.000005123 26 6 0.000000439 -0.000001106 -0.000001899 27 6 -0.000000257 0.000001302 -0.000001144 28 6 0.000000147 -0.000000347 -0.000001717 29 6 -0.000000437 0.000002084 -0.000001013 30 6 -0.000000350 0.000001217 -0.000001216 31 6 0.000000069 0.000002216 -0.000001391 32 1 0.000000426 -0.000001429 -0.000001960 33 1 0.000000156 -0.000001444 0.000001593 34 1 0.000000489 -0.000002573 0.000000980 35 1 -0.000000264 0.000001995 -0.000002391 36 1 -0.000000117 0.000001478 -0.000002691 37 1 0.000000117 0.000000663 -0.000004028 38 1 -0.000000391 0.000001533 0.000001857 39 1 -0.000000663 0.000002901 0.000000809 40 1 0.000000300 -0.000001608 0.000000054 41 1 -0.000000784 0.000003487 0.000000964 42 1 0.000000387 -0.000003129 0.000003430 43 1 0.000000898 -0.000003736 -0.000002058 44 1 -0.000000611 0.000001073 0.000006195 45 1 0.000000609 -0.000002330 -0.000002431 46 1 -0.000000359 0.000001897 -0.000000746 47 1 0.000000350 -0.000000930 -0.000002167 48 1 -0.000000627 0.000003326 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000076 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= 2.36D-11 DEPred=-4.01D-11 R=-5.89D-01 Trust test=-5.89D-01 RLast= 1.05D-04 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 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.32388519D-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: 0.44476 0.55524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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-3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 Item Value Threshold Converged? 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=-3.509427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550719 2.613043 2 9 0 -3.555458 -0.924298 1.740449 3 9 0 -6.938801 -0.986690 -1.491136 4 8 0 -0.783503 0.306814 -1.221868 5 7 0 -2.203779 2.004644 0.784494 6 7 0 1.569204 -1.036964 0.238663 7 7 0 -1.994658 2.742606 -0.325294 8 7 0 -3.829720 3.466287 0.764820 9 7 0 8.696814 0.780417 -1.731145 10 6 0 -1.506663 -0.179501 -0.116716 11 6 0 -0.867568 -1.537875 0.290941 12 6 0 -1.387734 0.834052 1.046909 13 6 0 -2.976276 -0.397511 -0.489789 14 6 0 -0.783456 -2.491129 -0.903819 15 6 0 0.498719 -1.349553 0.899586 16 6 0 -3.934628 -0.764334 0.453195 17 6 0 -3.420328 -0.237577 -1.803041 18 6 0 2.669096 -0.932668 1.066647 19 6 0 -5.270064 -0.968423 0.152986 20 6 0 -4.752101 -0.433348 -2.158060 21 6 0 -3.306606 2.438573 1.412939 22 6 0 2.416188 -1.173752 2.389660 23 6 0 -5.651866 -0.795502 -1.168834 24 6 0 3.973882 -0.574167 0.479465 25 6 0 -2.993487 3.608023 -0.292570 26 6 0 5.158054 -0.666324 1.223149 27 6 0 4.034261 -0.132070 -0.848430 28 6 0 6.375307 -0.316788 0.660598 29 6 0 5.247070 0.218474 -1.422353 30 6 0 6.420954 0.127790 -0.666390 31 6 0 7.681613 0.489279 -1.256096 32 1 0 -1.519500 -1.969452 1.057596 33 1 0 -0.343402 1.144260 1.131741 34 1 0 -1.718784 0.407344 1.993568 35 1 0 -0.125091 -2.073237 -1.666107 36 1 0 -1.773500 -2.650965 -1.336817 37 1 0 -0.383539 -3.455386 -0.583232 38 1 0 -1.026486 1.241695 -1.341715 39 1 0 -2.695112 0.039278 -2.559140 40 1 0 -5.980300 -1.248893 0.920513 41 1 0 -5.093704 -0.310207 -3.178586 42 1 0 -3.674667 1.985507 2.323006 43 1 0 3.095479 -1.143412 3.228632 44 1 0 -3.115044 4.364810 -1.054139 45 1 0 5.135319 -1.024825 2.246434 46 1 0 3.117401 -0.064948 -1.421952 47 1 0 7.289511 -0.391300 1.238480 48 1 0 5.290741 0.562781 -2.449506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531293 4.239657 6.295503 0.000000 5 N 4.975461 3.364460 6.045413 2.987523 0.000000 6 N 2.561246 5.341368 8.682217 3.078006 4.876957 7 N 5.885792 4.488828 6.301697 2.864231 1.349055 8 N 7.044978 4.506031 5.880878 4.817534 2.186429 9 N 9.345263 12.848198 15.736987 9.505792 11.253892 10 C 3.802586 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114852 6.351337 2.387160 3.818179 12 C 3.569772 2.876077 6.369547 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953251 4.138974 6.363691 2.815961 5.007963 15 C 1.744572 4.162240 7.820737 2.981310 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282200 17 C 6.219565 3.611948 3.610832 2.754445 3.633578 18 C 2.535022 6.260923 9.942679 4.323663 5.696694 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593079 21 C 5.820153 3.387934 5.775718 4.225239 1.341441 22 C 1.715290 6.012010 10.129729 5.047101 5.832911 23 C 7.480435 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642227 11.096851 5.128681 6.701253 25 C 7.009097 4.999092 6.173609 4.079902 2.086752 26 C 4.698521 8.732665 12.401770 6.498247 7.843664 27 C 4.972874 8.058148 11.025042 4.852105 6.793020 28 C 6.073787 10.007759 13.503488 7.428399 8.888481 29 C 6.290303 9.423043 12.245514 6.034552 7.973439 30 C 6.755980 10.316422 13.431506 7.228058 8.945036 31 C 8.189681 11.715343 14.696607 8.467152 10.206925 32 H 2.789426 2.388255 6.068829 3.304396 4.041814 33 H 3.266472 3.868691 7.410785 2.536627 2.078904 34 H 3.217340 2.282699 6.429236 3.350206 2.061176 35 H 4.400417 4.969115 6.902018 2.509083 5.191869 36 H 4.818659 3.953014 5.428993 3.121180 5.134180 37 H 3.891865 4.676213 7.063301 3.836923 5.915731 38 H 5.159593 4.537285 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348216 3.909471 40 H 6.953985 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423671 42 H 5.677665 2.969942 5.834056 4.872675 2.128590 43 H 2.451436 6.818920 11.089976 6.079195 6.630701 44 H 7.964968 5.998196 6.591709 4.683113 3.127517 45 H 4.424200 8.706075 12.639433 6.988193 8.073246 46 H 4.904729 7.434132 10.098595 3.923684 6.120995 47 H 6.774717 10.869656 14.500006 8.468426 9.801490 48 H 7.116441 9.900624 12.364507 6.202343 8.288881 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960574 13.052119 0.000000 10 C 3.212864 2.969907 4.411969 10.374911 0.000000 11 C 2.488272 4.469070 5.834428 10.046925 1.555573 12 C 3.591302 2.427730 3.601601 10.460334 1.547727 13 C 4.647680 3.294080 4.151066 11.797861 1.531821 14 C 2.992468 5.403117 6.896005 10.062952 2.546799 15 C 1.296329 4.946011 6.476563 8.869401 2.534452 16 C 5.514755 4.082665 4.243380 12.911659 2.561610 17 C 5.450046 3.619082 4.525497 12.160042 2.551310 18 C 1.380652 6.098832 7.853440 6.862630 4.405062 19 C 6.840148 4.972803 4.702721 14.201482 3.854650 20 C 6.787306 4.587941 4.959957 13.510322 3.842446 21 C 6.101787 2.198885 1.322839 12.518660 3.526180 22 C 2.315789 6.493412 7.948675 7.761834 4.760170 23 C 7.360924 5.157997 5.022159 14.445910 4.320777 24 C 2.460618 6.875470 8.792207 5.387744 5.526985 25 C 6.532708 1.321998 1.355526 12.113133 4.072703 26 C 3.739844 8.073399 9.902961 4.831536 6.815474 27 C 2.842026 6.699649 8.797326 4.832310 5.589230 28 C 4.878043 8.965946 10.884167 3.509087 7.921396 29 C 4.226322 7.747090 9.885350 3.508827 6.890282 30 C 5.071021 8.819079 10.875213 2.595990 7.952590 31 C 6.474973 9.978683 12.060576 1.158044 9.282773 32 H 3.328704 4.933725 5.913552 10.941294 2.140817 33 H 3.035356 2.721085 4.204861 9.489679 2.159667 34 H 3.997071 3.302526 3.914461 11.067852 2.200609 35 H 2.751844 5.337172 7.093660 9.272194 2.809910 36 H 4.032469 5.492058 6.787172 11.025305 2.769113 37 H 3.215195 6.409160 7.848756 10.085263 3.494348 38 H 3.798353 2.055043 4.152640 9.742022 1.936748 39 H 5.212522 3.576127 4.907183 11.445997 2.725016 40 H 7.583195 5.776628 5.184801 15.052145 4.715175 41 H 7.523304 5.202406 5.604464 13.909095 4.717944 42 H 6.401406 3.226317 2.155155 13.074476 3.916598 43 H 3.358685 7.324003 8.676294 7.724990 5.770632 44 H 7.265857 2.101910 2.150981 12.362290 4.910846 45 H 4.092489 8.464272 10.135936 5.635980 7.100350 46 H 2.469691 5.934490 8.094078 5.651556 4.806115 47 H 5.842811 9.922831 11.778907 3.488853 8.902477 48 H 4.861612 7.895629 10.096785 3.487799 7.224790 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548538 3.660880 1.395490 3.583321 4.888723 18 C 3.670966 4.424880 5.880401 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829368 20 C 4.723048 4.816336 2.436794 4.643029 6.144895 21 C 4.797908 2.527950 3.431161 6.002967 5.393879 22 C 3.914110 4.506005 6.162179 4.777050 2.434731 23 C 5.056834 5.074227 2.788956 5.162054 6.512682 24 C 4.940031 5.572432 7.019641 5.312295 3.585315 25 C 5.598239 3.473840 4.010424 6.515943 6.180154 26 C 6.159280 6.717852 8.317076 6.569280 4.720265 27 C 5.225167 5.824408 7.024721 5.364570 4.127696 28 C 7.354382 7.857383 9.422420 7.643496 5.971432 29 C 6.588545 7.106112 8.298948 6.631596 5.513343 30 C 7.537471 8.025573 9.413558 7.669331 6.301404 31 C 8.921389 9.363534 10.722138 8.981332 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642379 34 H 2.721651 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172177 3.510134 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722437 38 H 3.227511 2.449938 2.685974 3.766270 3.750233 39 H 3.735008 3.917205 2.133553 3.577355 4.908380 40 H 5.159448 5.044433 3.426071 5.646107 6.479835 41 H 5.604017 5.735708 3.423558 5.339403 6.999066 42 H 4.941995 2.860827 3.752112 6.229909 5.528644 43 H 4.948876 5.363719 7.158857 5.825773 3.494297 44 H 6.457714 4.456933 4.797650 7.243120 7.037774 45 H 6.334179 6.887998 8.583613 6.863384 4.839164 46 H 4.580774 5.215336 6.173527 4.622932 3.727901 47 H 8.291586 8.765431 10.410252 8.612289 6.866437 48 H 7.060281 7.543245 8.550218 6.972186 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402078 4.185360 6.869804 4.129198 4.805145 22 C 6.652097 7.247074 1.368373 8.007705 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745803 1.475049 9.258108 9.116970 25 C 4.534250 4.153595 7.384457 5.130808 4.785965 26 C 9.125750 9.106607 2.508056 10.487238 10.473682 27 C 8.099209 7.516203 2.484381 9.395360 8.888535 28 C 10.321728 10.101002 3.778912 11.674629 11.479443 29 C 9.422695 8.687732 3.763801 10.700492 10.047365 30 C 10.454064 9.913441 4.266665 11.770853 11.286147 31 C 11.808061 11.139146 5.704595 13.109400 12.500481 32 H 2.765946 3.846529 4.315013 3.985864 4.811421 33 H 4.123114 4.471006 3.659647 5.449165 5.722610 34 H 2.942031 4.210156 4.680631 4.229902 5.209971 35 H 4.551620 3.774518 4.071404 5.567806 4.933606 36 H 3.381420 2.958691 5.335340 4.156492 3.803200 37 H 4.574514 4.589588 4.290080 5.532191 5.540499 38 H 3.962720 2.851587 4.917865 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335476 4.693725 7.094894 3.997497 5.204967 43 H 7.567639 8.282150 2.213684 8.914737 9.544902 44 H 5.408502 4.672902 8.125103 5.877469 5.188537 45 H 9.249190 9.498269 2.735442 10.614034 10.840225 46 H 7.330515 6.551102 2.673395 8.581741 7.912436 47 H 11.257759 11.134413 4.655195 12.619600 12.511542 48 H 9.761883 8.771614 4.633867 10.983996 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756578 8.826066 0.000000 24 C 7.934322 2.536682 9.768362 0.000000 25 C 2.091511 7.702228 5.217839 8.162780 0.000000 26 C 9.018142 3.022591 11.072156 1.401365 9.328187 27 C 8.100020 3.766760 9.714106 1.400857 7.980384 28 C 10.094427 4.404391 12.174928 2.421961 10.202302 29 C 9.280792 4.948093 10.948937 2.422024 8.981773 30 C 10.212187 5.203037 12.118494 2.791754 10.044077 31 C 11.474513 6.616790 13.395520 4.229700 11.163007 32 H 4.769769 4.230505 4.838553 5.697218 5.924847 33 H 3.245751 3.817182 6.102058 4.692269 3.888668 34 H 2.642764 4.444631 5.188136 5.971793 4.134688 35 H 6.321312 4.869951 5.694306 4.863360 6.510838 36 H 5.984561 5.798472 4.302637 6.375294 6.461715 37 H 6.875156 4.677864 5.930698 5.330841 7.535785 38 H 3.770886 5.622237 5.057094 5.622964 3.251047 39 H 4.680593 7.217163 3.372270 7.354244 4.238196 40 H 4.581324 8.524380 2.163054 9.986767 5.829430 41 H 5.641951 9.388799 2.141532 9.781213 5.300238 42 H 1.081185 6.861769 4.882241 8.273504 3.152428 43 H 7.557384 1.079922 9.796672 2.941692 8.488257 44 H 3.135850 8.551605 5.751298 8.774868 1.080504 45 H 9.162747 2.726970 11.317244 2.161992 9.694706 46 H 7.454670 4.031071 8.803285 2.146684 7.218669 47 H 10.968880 5.068207 13.169578 3.406310 11.139065 48 H 9.609966 5.890341 11.100707 3.406705 9.085940 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805533 6.152492 8.075696 7.531509 8.391744 33 H 5.792460 4.971320 6.891856 6.215613 7.072694 34 H 7.002657 6.439366 8.235015 7.760625 8.567897 35 H 6.183755 4.662288 7.124173 5.845637 6.978156 36 H 7.651057 6.349287 8.708680 7.584814 8.678712 37 H 6.461511 5.534592 7.555124 6.775332 7.690721 38 H 6.961867 5.267041 7.824619 6.356964 7.560504 39 H 8.745044 6.945527 9.631510 8.025126 9.310908 40 H 11.157684 10.230732 12.393442 11.562700 12.577942 41 H 11.162465 9.422372 12.094527 10.502165 11.793656 42 H 9.287565 8.600564 10.443473 9.836031 10.691547 43 H 2.916126 4.304249 4.246808 5.302428 5.276925 44 H 9.946985 8.448480 10.720282 9.340912 10.442124 45 H 1.084505 3.404045 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398311 3.329250 0.000000 34 H 9.946582 2.562209 1.782545 0.000000 35 H 8.226739 3.061651 4.269415 4.699613 0.000000 36 H 9.963274 2.502437 4.747915 4.521915 1.777485 37 H 9.003322 2.488117 4.909123 4.831507 1.774753 38 H 8.740964 4.038715 2.567894 3.507068 3.450582 39 H 10.467896 4.300911 4.513770 4.670743 3.444595 40 H 13.942982 4.520701 6.127514 4.696285 6.453962 41 H 12.943874 5.785608 6.577215 6.217406 5.484795 42 H 12.000574 4.678430 3.636501 2.534681 6.707154 43 H 6.618995 5.166601 4.632095 5.206472 5.932548 44 H 11.472940 6.864988 4.778285 5.186482 7.124800 45 H 4.587357 6.825853 5.996987 7.006695 6.639206 46 H 4.600729 5.592508 4.467739 5.939489 3.821857 47 H 2.674337 8.951087 7.786572 9.075096 8.138911 48 H 2.673181 8.067921 6.701269 8.300512 6.074005 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095295 4.632521 2.390030 0.000000 40 H 4.975793 6.201097 5.988404 4.955787 0.000000 41 H 4.460383 6.230061 4.724908 2.501819 4.297649 42 H 6.205290 6.991499 4.582172 5.346278 4.212396 43 H 6.842734 5.655007 6.600561 8.272122 9.365272 44 H 7.148479 8.296887 3.768106 4.599086 6.604741 45 H 7.950837 6.661263 7.481963 9.248865 11.196663 46 H 5.533141 4.945210 4.345752 5.923628 9.468740 47 H 9.688985 8.460671 8.858888 10.691119 13.301296 48 H 7.840264 7.199034 6.449456 8.003744 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127927 0.000000 43 H 10.431174 7.513000 0.000000 44 H 5.503104 4.168857 9.340944 0.000000 45 H 11.600622 9.310415 2.267096 10.392807 0.000000 46 H 8.400486 8.022548 4.774045 7.655157 4.295394 47 H 13.147664 11.271141 4.702795 11.667539 2.461273 48 H 10.446548 10.255709 6.322303 9.330579 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732777191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003160 -0.000001918 2 9 0.000000505 -0.000002425 -0.000000106 3 9 -0.000000256 0.000001276 0.000000622 4 8 -0.000000332 0.000001438 0.000000701 5 7 -0.000000009 -0.000001206 0.000003048 6 7 0.000000368 -0.000000173 -0.000001578 7 7 -0.000000211 0.000000278 0.000003812 8 7 0.000000005 -0.000001265 0.000005294 9 7 -0.000000388 0.000002757 -0.000001129 10 6 0.000000050 0.000000001 0.000000243 11 6 0.000000148 -0.000000494 -0.000001588 12 6 0.000000192 -0.000001430 0.000001454 13 6 -0.000000053 0.000000413 0.000000390 14 6 -0.000000046 0.000001037 -0.000002759 15 6 0.000000150 -0.000001097 -0.000001599 16 6 0.000000101 -0.000000876 0.000000174 17 6 -0.000000506 0.000001940 0.000000575 18 6 0.000000413 -0.000001144 -0.000001694 19 6 0.000000077 -0.000000608 0.000000188 20 6 -0.000000501 0.000002257 0.000000801 21 6 0.000000077 -0.000001947 0.000004001 22 6 0.000000707 -0.000002698 -0.000002037 23 6 -0.000000222 0.000000969 0.000000501 24 6 0.000000104 -0.000000296 -0.000001594 25 6 -0.000000411 0.000000070 0.000005304 26 6 0.000000201 -0.000001166 -0.000002026 27 6 -0.000000219 0.000001295 -0.000000875 28 6 0.000000253 -0.000000378 -0.000001800 29 6 -0.000000445 0.000002146 -0.000000953 30 6 -0.000000143 0.000001279 -0.000001321 31 6 -0.000000443 0.000002082 -0.000001168 32 1 0.000000406 -0.000001436 -0.000001937 33 1 0.000000207 -0.000001407 0.000001585 34 1 0.000000448 -0.000002611 0.000001046 35 1 -0.000000251 0.000002013 -0.000002403 36 1 -0.000000123 0.000001482 -0.000002684 37 1 0.000000122 0.000000671 -0.000004012 38 1 -0.000000413 0.000001550 0.000001888 39 1 -0.000000625 0.000002889 0.000000829 40 1 0.000000333 -0.000001598 0.000000057 41 1 -0.000000757 0.000003472 0.000001001 42 1 0.000000428 -0.000003143 0.000003433 43 1 0.000000863 -0.000003727 -0.000002079 44 1 -0.000000574 0.000001004 0.000006214 45 1 0.000000646 -0.000002399 -0.000002454 46 1 -0.000000332 0.000001978 -0.000000738 47 1 0.000000354 -0.000001004 -0.000002201 48 1 -0.000000628 0.000003393 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000045 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= -2.00D-11 DEPred=-3.51D-11 R= 5.70D-01 Trust test= 5.70D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.07157409D-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: 0.62946 0.37054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 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1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 0.00000 0.00000 -0.00000 0.00000 2.00345 A46 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A47 2.20333 0.00000 -0.00000 0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 -0.00000 0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 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0.00000 0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85339 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91252 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 -0.00000 0.00000 0.00000 0.00000 1.25940 D48 -3.04263 0.00000 0.00000 -0.00000 0.00000 -3.04263 D49 0.10022 0.00000 0.00000 0.00000 0.00000 0.10022 D50 1.18224 0.00000 0.00000 -0.00000 0.00000 1.18224 D51 -1.95810 0.00000 0.00000 0.00000 0.00000 -1.95810 D52 -0.93657 -0.00000 0.00000 -0.00000 0.00000 -0.93657 D53 2.20628 -0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 0.00000 0.00000 -0.00000 -0.00000 -3.08734 D57 -1.06298 -0.00000 0.00000 -0.00000 -0.00000 -1.06298 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 0.00000 0.00000 -0.00000 -0.00000 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0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95716 0.00000 0.00001 0.00000 0.00001 -2.95715 D90 0.18451 0.00000 0.00001 -0.00000 0.00001 0.18452 D91 0.19260 0.00000 0.00001 0.00000 0.00001 0.19261 D92 -2.94892 0.00000 0.00001 -0.00000 0.00001 -2.94891 D93 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 0.00000 0.00000 -0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D105 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? 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=-6.981728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550713 2.613044 2 9 0 -3.555458 -0.924297 1.740449 3 9 0 -6.938800 -0.986695 -1.491137 4 8 0 -0.783504 0.306816 -1.221867 5 7 0 -2.203781 2.004645 0.784493 6 7 0 1.569204 -1.036963 0.238663 7 7 0 -1.994664 2.742605 -0.325297 8 7 0 -3.829724 3.466287 0.764820 9 7 0 8.696817 0.780410 -1.731146 10 6 0 -1.506663 -0.179499 -0.116716 11 6 0 -0.867567 -1.537873 0.290941 12 6 0 -1.387735 0.834055 1.046909 13 6 0 -2.976276 -0.397511 -0.489789 14 6 0 -0.783455 -2.491127 -0.903818 15 6 0 0.498719 -1.349550 0.899587 16 6 0 -3.934628 -0.764334 0.453195 17 6 0 -3.420328 -0.237578 -1.803042 18 6 0 2.669097 -0.932666 1.066647 19 6 0 -5.270064 -0.968425 0.152986 20 6 0 -4.752100 -0.433352 -2.158061 21 6 0 -3.306608 2.438574 1.412939 22 6 0 2.416189 -1.173747 2.389660 23 6 0 -5.651865 -0.795506 -1.168834 24 6 0 3.973882 -0.574166 0.479465 25 6 0 -2.993493 3.608022 -0.292572 26 6 0 5.158056 -0.666335 1.223146 27 6 0 4.034261 -0.132061 -0.848426 28 6 0 6.375309 -0.316800 0.660595 29 6 0 5.247070 0.218482 -1.422350 30 6 0 6.420956 0.127787 -0.666390 31 6 0 7.681616 0.489274 -1.256096 32 1 0 -1.519499 -1.969450 1.057597 33 1 0 -0.343403 1.144264 1.131739 34 1 0 -1.718784 0.407346 1.993568 35 1 0 -0.125091 -2.073235 -1.666107 36 1 0 -1.773499 -2.650965 -1.336816 37 1 0 -0.383536 -3.455383 -0.583231 38 1 0 -1.026487 1.241697 -1.341715 39 1 0 -2.695112 0.039276 -2.559140 40 1 0 -5.980300 -1.248895 0.920513 41 1 0 -5.093703 -0.310213 -3.178586 42 1 0 -3.674666 1.985510 2.323008 43 1 0 3.095479 -1.143405 3.228633 44 1 0 -3.115052 4.364807 -1.054142 45 1 0 5.135322 -1.024844 2.246428 46 1 0 3.117401 -0.064930 -1.421947 47 1 0 7.289515 -0.391321 1.238475 48 1 0 5.290741 0.562796 -2.449500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531292 4.239656 6.295503 0.000000 5 N 4.975459 3.364458 6.045413 2.987523 0.000000 6 N 2.561246 5.341368 8.682216 3.078007 4.876959 7 N 5.885791 4.488825 6.301694 2.864230 1.349055 8 N 7.044976 4.506029 5.880880 4.817535 2.186429 9 N 9.345263 12.848199 15.736988 9.505795 11.253898 10 C 3.802586 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351336 2.387160 3.818179 12 C 3.569771 2.876077 6.369547 2.406330 1.450887 13 C 4.990076 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138974 6.363689 2.815962 5.007962 15 C 1.744572 4.162240 7.820737 2.981310 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260923 9.942679 4.323663 5.696696 19 C 6.536529 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593080 21 C 5.820151 3.387933 5.775721 4.225240 1.341441 22 C 1.715290 6.012010 10.129728 5.047101 5.832911 23 C 7.480434 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642227 11.096851 5.128683 6.701256 25 C 7.009096 4.999089 6.173608 4.079902 2.086752 26 C 4.698521 8.732667 12.401770 6.498249 7.843672 27 C 4.972874 8.058147 11.025042 4.852105 6.793019 28 C 6.073786 10.007760 13.503489 7.428402 8.888490 29 C 6.290303 9.423043 12.245515 6.034552 7.973439 30 C 6.755979 10.316423 13.431507 7.228060 8.945041 31 C 8.189681 11.715344 14.696608 8.467155 10.206930 32 H 2.789426 2.388254 6.068828 3.304396 4.041813 33 H 3.266471 3.868690 7.410785 2.536626 2.078904 34 H 3.217339 2.282699 6.429237 3.350206 2.061176 35 H 4.400418 4.969114 6.902016 2.509083 5.191868 36 H 4.818659 3.953014 5.428992 3.121181 5.134179 37 H 3.891866 4.676213 7.063299 3.836923 5.915731 38 H 5.159592 4.537285 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348217 3.909471 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423672 42 H 5.677662 2.969943 5.834062 4.872677 2.128590 43 H 2.451437 6.818919 11.089975 6.079194 6.630701 44 H 7.964967 5.998193 6.591706 4.683112 3.127517 45 H 4.424200 8.706077 12.639433 6.988196 8.073257 46 H 4.904729 7.434130 10.098595 3.923682 6.120988 47 H 6.774717 10.869658 14.500007 8.468430 9.801501 48 H 7.116441 9.900624 12.364509 6.202343 8.288879 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960583 13.052126 0.000000 10 C 3.212865 2.969906 4.411969 10.374913 0.000000 11 C 2.488272 4.469070 5.834428 10.046925 1.555573 12 C 3.591303 2.427730 3.601601 10.460337 1.547726 13 C 4.647681 3.294078 4.151066 11.797863 1.531821 14 C 2.992467 5.403116 6.896005 10.062950 2.546799 15 C 1.296329 4.946011 6.476563 8.869401 2.534452 16 C 5.514755 4.082662 4.243379 12.911661 2.561610 17 C 5.450047 3.619080 4.525499 12.160044 2.551310 18 C 1.380652 6.098835 7.853442 6.862629 4.405063 19 C 6.840148 4.972800 4.702722 14.201483 3.854650 20 C 6.787306 4.587939 4.959959 13.510323 3.842446 21 C 6.101789 2.198885 1.322839 12.518665 3.526181 22 C 2.315789 6.493413 7.948675 7.761834 4.760170 23 C 7.360924 5.157994 5.022161 14.445912 4.320777 24 C 2.460618 6.875475 8.792210 5.387744 5.526986 25 C 6.532710 1.321998 1.355526 12.113143 4.072702 26 C 3.739843 8.073410 9.902970 4.831536 6.815477 27 C 2.842027 6.699649 8.797325 4.832310 5.589230 28 C 4.878043 8.965957 10.884177 3.509087 7.921398 29 C 4.226323 7.747092 9.885350 3.508827 6.890282 30 C 5.071021 8.819086 10.875219 2.595990 7.952592 31 C 6.474973 9.978691 12.060582 1.158044 9.282775 32 H 3.328704 4.933724 5.913551 10.941294 2.140817 33 H 3.035359 2.721086 4.204860 9.489683 2.159667 34 H 3.997072 3.302525 3.914461 11.067855 2.200609 35 H 2.751844 5.337170 7.093660 9.272193 2.809909 36 H 4.032469 5.492056 6.787172 11.025304 2.769113 37 H 3.215193 6.409159 7.848756 10.085260 3.494348 38 H 3.798355 2.055042 4.152641 9.742027 1.936747 39 H 5.212522 3.576125 4.907185 11.445999 2.725016 40 H 7.583195 5.776626 5.184801 15.052147 4.715175 41 H 7.523304 5.202404 5.604467 13.909097 4.717944 42 H 6.401407 3.226317 2.155155 13.074480 3.916600 43 H 3.358685 7.324004 8.676293 7.724989 5.770631 44 H 7.265860 2.101910 2.150981 12.362301 4.910845 45 H 4.092488 8.464285 10.135949 5.635981 7.100353 46 H 2.469693 5.934484 8.094071 5.651556 4.806113 47 H 5.842810 9.922845 11.778920 3.488853 8.902481 48 H 4.861614 7.895627 10.096781 3.487799 7.224790 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840989 4.494031 17 C 3.548537 3.660881 1.395490 3.583320 4.888723 18 C 3.670965 4.424882 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829368 20 C 4.723047 4.816337 2.436794 4.643028 6.144895 21 C 4.797909 2.527950 3.431162 6.002967 5.393879 22 C 3.914111 4.506005 6.162179 4.777050 2.434731 23 C 5.056833 5.074228 2.788956 5.162052 6.512681 24 C 4.940031 5.572434 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010422 6.515942 6.180154 26 C 6.159279 6.717858 8.317077 6.569276 4.720264 27 C 5.225168 5.824407 7.024722 5.364573 4.127697 28 C 7.354381 7.857389 9.422422 7.643493 5.971431 29 C 6.588546 7.106111 8.298948 6.631597 5.513343 30 C 7.537471 8.025576 9.413559 7.669329 6.301404 31 C 8.921389 9.363538 10.722139 8.981331 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189654 2.642380 34 H 2.721651 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172177 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766270 3.750233 39 H 3.735008 3.917205 2.133553 3.577354 4.908379 40 H 5.159448 5.044433 3.426071 5.646107 6.479835 41 H 5.604016 5.735709 3.423558 5.339401 6.999065 42 H 4.941996 2.860827 3.752115 6.229911 5.528644 43 H 4.948876 5.363719 7.158857 5.825773 3.494297 44 H 6.457714 4.456933 4.797648 7.243119 7.037775 45 H 6.334177 6.888006 8.583615 6.863377 4.839163 46 H 4.580777 5.215331 6.173526 4.622938 3.727902 47 H 8.291585 8.765439 10.410255 8.612284 6.866437 48 H 7.060283 7.543242 8.550218 6.972190 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185362 6.869805 4.129199 4.805148 22 C 6.652097 7.247074 1.368373 8.007705 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534247 4.153594 7.384460 5.130805 4.785964 26 C 9.125751 9.106608 2.508055 10.487239 10.473683 27 C 8.099209 7.516204 2.484381 9.395360 8.888535 28 C 10.321730 10.101004 3.778912 11.674630 11.479444 29 C 9.422695 8.687733 3.763801 10.700493 10.047366 30 C 10.454065 9.913442 4.266664 11.770854 11.286148 31 C 11.808062 11.139148 5.704594 13.109401 12.500483 32 H 2.765945 3.846528 4.315013 3.985863 4.811420 33 H 4.123113 4.471006 3.659649 5.449165 5.722610 34 H 2.942031 4.210157 4.680631 4.229903 5.209971 35 H 4.551619 3.774516 4.071403 5.567805 4.933604 36 H 3.381419 2.958690 5.335339 4.156491 3.803198 37 H 4.574514 4.589587 4.290078 5.532190 5.540497 38 H 3.962719 2.851587 4.917866 5.012655 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335479 4.693729 7.094894 3.997502 5.204972 43 H 7.567639 8.282150 2.213683 8.914736 9.544901 44 H 5.408499 4.672900 8.125106 5.877465 5.188535 45 H 9.249191 9.498270 2.735442 10.614034 10.840226 46 H 7.330514 6.551102 2.673395 8.581741 7.912436 47 H 11.257761 11.134415 4.655195 12.619602 12.511543 48 H 9.761883 8.771615 4.633867 10.983996 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756581 8.826066 0.000000 24 C 7.934325 2.536681 9.768362 0.000000 25 C 2.091511 7.702229 5.217838 8.162785 0.000000 26 C 9.018149 3.022592 11.072156 1.401365 9.328198 27 C 8.100018 3.766759 9.714106 1.400857 7.980383 28 C 10.094435 4.404391 12.174929 2.421961 10.202314 29 C 9.280791 4.948092 10.948938 2.422024 8.981774 30 C 10.212191 5.203037 12.118495 2.791754 10.044084 31 C 11.474518 6.616790 13.395521 4.229700 11.163015 32 H 4.769769 4.230505 4.838552 5.697218 5.924846 33 H 3.245750 3.817183 6.102058 4.692272 3.888668 34 H 2.642764 4.444631 5.188137 5.971794 4.134688 35 H 6.321313 4.869951 5.694305 4.863360 6.510838 36 H 5.984562 5.798472 4.302635 6.375293 6.461714 37 H 6.875157 4.677864 5.930697 5.330838 7.535785 38 H 3.770887 5.622237 5.057094 5.622967 3.251047 39 H 4.680596 7.217163 3.372270 7.354245 4.238196 40 H 4.581326 8.524380 2.163054 9.986767 5.829428 41 H 5.641954 9.388799 2.141532 9.781213 5.300238 42 H 1.081185 6.861768 4.882246 8.273505 3.152428 43 H 7.557383 1.079922 9.796672 2.941691 8.488258 44 H 3.135850 8.551607 5.751296 8.774873 1.080504 45 H 9.162758 2.726971 11.317244 2.161992 9.694720 46 H 7.454663 4.031069 8.803285 2.146684 7.218662 47 H 10.968890 5.068208 13.169579 3.406310 11.139080 48 H 9.609963 5.890340 11.100708 3.406705 9.085938 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437946 32 H 6.805531 6.152493 8.075695 7.531510 8.391743 33 H 5.792467 4.971318 6.891863 6.215613 7.072698 34 H 7.002661 6.439364 8.235019 7.760624 8.567899 35 H 6.183752 4.662292 7.124170 5.845639 6.978156 36 H 7.651053 6.349289 8.708676 7.584816 8.678711 37 H 6.461504 5.534594 7.555117 6.775333 7.690718 38 H 6.961873 5.267040 7.824624 6.356964 7.560508 39 H 8.745046 6.945528 9.631512 8.025127 9.310909 40 H 11.157685 10.230732 12.393443 11.562700 12.577943 41 H 11.162466 9.422373 12.094528 10.502166 11.793658 42 H 9.287570 8.600562 10.443479 9.836030 10.691549 43 H 2.916127 4.304247 4.246808 5.302426 5.276924 44 H 9.946997 8.448480 10.720295 9.340914 10.442133 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398315 3.329251 0.000000 34 H 9.946584 2.562209 1.782545 0.000000 35 H 8.226738 3.061651 4.269415 4.699613 0.000000 36 H 9.963273 2.502437 4.747915 4.521915 1.777485 37 H 9.003319 2.488117 4.909123 4.831507 1.774753 38 H 8.740968 4.038715 2.567893 3.507068 3.450582 39 H 10.467898 4.300910 4.513770 4.670743 3.444593 40 H 13.942983 4.520700 6.127514 4.696286 6.453961 41 H 12.943876 5.785607 6.577215 6.217407 5.484793 42 H 12.000577 4.678431 3.636500 2.534681 6.707155 43 H 6.618994 5.166602 4.632095 5.206471 5.932548 44 H 11.472950 6.864986 4.778286 5.186482 7.124798 45 H 4.587357 6.825851 5.996998 7.006702 6.639201 46 H 4.600729 5.592510 4.467732 5.939484 3.821865 47 H 2.674337 8.951086 7.786582 9.075102 8.138907 48 H 2.673181 8.067922 6.701266 8.300510 6.074010 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095294 4.632520 2.390031 0.000000 40 H 4.975792 6.201096 5.988404 4.955787 0.000000 41 H 4.460381 6.230060 4.724909 2.501819 4.297649 42 H 6.205292 6.991501 4.582173 5.346282 4.212400 43 H 6.842734 5.655007 6.600561 8.272122 9.365271 44 H 7.148477 8.296886 3.768106 4.599085 6.604737 45 H 7.950831 6.661253 7.481969 9.248866 11.196664 46 H 5.533147 4.945218 4.345747 5.923628 9.468740 47 H 9.688980 8.460662 8.858895 10.691121 13.301297 48 H 7.840269 7.199038 6.449455 8.003746 11.902755 41 42 43 44 45 41 H 0.000000 42 H 6.127932 0.000000 43 H 10.431173 7.512997 0.000000 44 H 5.503102 4.168857 9.340945 0.000000 45 H 11.600622 9.310423 2.267100 10.392823 0.000000 46 H 8.400487 8.022541 4.774042 7.655150 4.295394 47 H 13.147665 11.271149 4.702797 11.667556 2.461274 48 H 10.446550 10.255705 6.322301 9.330577 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732445656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000003168 -0.000001910 2 9 0.000000499 -0.000002422 -0.000000069 3 9 -0.000000232 0.000001293 0.000000634 4 8 -0.000000346 0.000001359 0.000000670 5 7 0.000000029 -0.000001192 0.000003131 6 7 0.000000495 -0.000000152 -0.000001564 7 7 -0.000000229 0.000000359 0.000003792 8 7 0.000000014 -0.000001298 0.000005258 9 7 -0.000000402 0.000002784 -0.000001129 10 6 0.000000118 -0.000000000 0.000000224 11 6 0.000000139 -0.000000494 -0.000001617 12 6 0.000000212 -0.000001436 0.000001463 13 6 0.000000005 0.000000395 0.000000352 14 6 -0.000000043 0.000001017 -0.000002763 15 6 0.000000069 -0.000001106 -0.000001556 16 6 0.000000040 -0.000000925 0.000000204 17 6 -0.000000544 0.000001944 0.000000520 18 6 0.000000470 -0.000001065 -0.000001682 19 6 0.000000061 -0.000000602 0.000000168 20 6 -0.000000517 0.000002250 0.000000829 21 6 -0.000000015 -0.000001922 0.000003949 22 6 0.000000733 -0.000002733 -0.000002136 23 6 -0.000000214 0.000000987 0.000000489 24 6 0.000000072 -0.000000307 -0.000001604 25 6 -0.000000394 0.000000098 0.000005347 26 6 0.000000074 -0.000001113 -0.000002059 27 6 -0.000000230 0.000001188 -0.000000783 28 6 0.000000217 -0.000000377 -0.000001599 29 6 -0.000000595 0.000002088 -0.000001047 30 6 -0.000000179 0.000001282 -0.000001329 31 6 -0.000000248 0.000002112 -0.000001245 32 1 0.000000413 -0.000001433 -0.000001931 33 1 0.000000221 -0.000001420 0.000001594 34 1 0.000000436 -0.000002615 0.000001059 35 1 -0.000000247 0.000002019 -0.000002400 36 1 -0.000000131 0.000001483 -0.000002689 37 1 0.000000119 0.000000666 -0.000004011 38 1 -0.000000434 0.000001563 0.000001898 39 1 -0.000000603 0.000002899 0.000000833 40 1 0.000000339 -0.000001595 0.000000056 41 1 -0.000000751 0.000003478 0.000001010 42 1 0.000000427 -0.000003155 0.000003427 43 1 0.000000852 -0.000003741 -0.000002081 44 1 -0.000000566 0.000001004 0.000006227 45 1 0.000000661 -0.000002342 -0.000002444 46 1 -0.000000295 0.000001933 -0.000000761 47 1 0.000000381 -0.000000944 -0.000002183 48 1 -0.000000601 0.000003355 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000067 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= 1.77D-11 DEPred=-6.98D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.20324144D-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: 0.47239 0.52761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71733 0.00000 -0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 0.00000 1.89556 A36 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-3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.030861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550712 2.613043 2 9 0 -3.555458 -0.924298 1.740449 3 9 0 -6.938801 -0.986694 -1.491136 4 8 0 -0.783504 0.306817 -1.221868 5 7 0 -2.203781 2.004644 0.784495 6 7 0 1.569205 -1.036963 0.238663 7 7 0 -1.994663 2.742606 -0.325294 8 7 0 -3.829724 3.466286 0.764823 9 7 0 8.696818 0.780408 -1.731146 10 6 0 -1.506663 -0.179499 -0.116716 11 6 0 -0.867567 -1.537873 0.290939 12 6 0 -1.387735 0.834054 1.046909 13 6 0 -2.976276 -0.397511 -0.489790 14 6 0 -0.783454 -2.491126 -0.903821 15 6 0 0.498719 -1.349550 0.899586 16 6 0 -3.934628 -0.764334 0.453195 17 6 0 -3.420328 -0.237578 -1.803042 18 6 0 2.669097 -0.932666 1.066647 19 6 0 -5.270064 -0.968425 0.152986 20 6 0 -4.752101 -0.433351 -2.158061 21 6 0 -3.306608 2.438572 1.412941 22 6 0 2.416188 -1.173746 2.389660 23 6 0 -5.651865 -0.795505 -1.168834 24 6 0 3.973882 -0.574166 0.479465 25 6 0 -2.993493 3.608023 -0.292568 26 6 0 5.158055 -0.666328 1.223148 27 6 0 4.034262 -0.132068 -0.848429 28 6 0 6.375308 -0.316794 0.660598 29 6 0 5.247072 0.218474 -1.422353 30 6 0 6.420956 0.127786 -0.666390 31 6 0 7.681616 0.489273 -1.256096 32 1 0 -1.519499 -1.969451 1.057594 33 1 0 -0.343403 1.144263 1.131740 34 1 0 -1.718784 0.407344 1.993568 35 1 0 -0.125090 -2.073233 -1.666109 36 1 0 -1.773498 -2.650964 -1.336819 37 1 0 -0.383536 -3.455383 -0.583234 38 1 0 -1.026488 1.241698 -1.341715 39 1 0 -2.695112 0.039277 -2.559140 40 1 0 -5.980300 -1.248895 0.920513 41 1 0 -5.093704 -0.310211 -3.178586 42 1 0 -3.674667 1.985506 2.323009 43 1 0 3.095478 -1.143404 3.228633 44 1 0 -3.115051 4.364809 -1.054137 45 1 0 5.135320 -1.024830 2.246432 46 1 0 3.117403 -0.064943 -1.421951 47 1 0 7.289513 -0.391309 1.238479 48 1 0 5.290744 0.562782 -2.449504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531292 4.239657 6.295503 0.000000 5 N 4.975457 3.364458 6.045412 2.987523 0.000000 6 N 2.561246 5.341369 8.682217 3.078008 4.876959 7 N 5.885789 4.488826 6.301696 2.864231 1.349055 8 N 7.044974 4.506029 5.880880 4.817535 2.186429 9 N 9.345263 12.848200 15.736989 9.505796 11.253900 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351336 2.387160 3.818179 12 C 3.569769 2.876077 6.369547 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953253 4.138975 6.363690 2.815961 5.007962 15 C 1.744572 4.162240 7.820737 2.981311 4.308988 16 C 5.225161 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633578 18 C 2.535023 6.260923 9.942679 4.323664 5.696696 19 C 6.536528 2.337062 2.342681 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593080 21 C 5.820149 3.387932 5.775720 4.225240 1.341441 22 C 1.715290 6.012009 10.129728 5.047101 5.832909 23 C 7.480433 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642227 11.096851 5.128683 6.701256 25 C 7.009094 4.999089 6.173609 4.079903 2.086752 26 C 4.698521 8.732666 12.401770 6.498249 7.843669 27 C 4.972874 8.058149 11.025043 4.852107 6.793023 28 C 6.073786 10.007759 13.503489 7.428402 8.888487 29 C 6.290303 9.423044 12.245516 6.034554 7.973443 30 C 6.755980 10.316423 13.431507 7.228060 8.945041 31 C 8.189681 11.715344 14.696609 8.467156 10.206931 32 H 2.789427 2.388255 6.068828 3.304396 4.041814 33 H 3.266469 3.868690 7.410785 2.536626 2.078904 34 H 3.217336 2.282698 6.429237 3.350206 2.061176 35 H 4.400418 4.969116 6.902017 2.509083 5.191868 36 H 4.818660 3.953016 5.428993 3.121180 5.134180 37 H 3.891868 4.676215 7.063300 3.836922 5.915731 38 H 5.159591 4.537285 6.320087 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909472 40 H 6.953983 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423672 42 H 5.677659 2.969941 5.834059 4.872676 2.128591 43 H 2.451436 6.818918 11.089974 6.079194 6.630699 44 H 7.964964 5.998193 6.591708 4.683113 3.127517 45 H 4.424200 8.706075 12.639433 6.988195 8.073251 46 H 4.904729 7.434133 10.098596 3.923686 6.120996 47 H 6.774717 10.869657 14.500007 8.468429 9.801497 48 H 7.116441 9.900626 12.364510 6.202346 8.288885 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960584 13.052128 0.000000 10 C 3.212865 2.969907 4.411969 10.374913 0.000000 11 C 2.488273 4.469070 5.834428 10.046925 1.555573 12 C 3.591304 2.427730 3.601601 10.460338 1.547726 13 C 4.647681 3.294079 4.151066 11.797863 1.531821 14 C 2.992467 5.403117 6.896005 10.062949 2.546799 15 C 1.296329 4.946011 6.476562 8.869401 2.534452 16 C 5.514756 4.082663 4.243379 12.911661 2.561610 17 C 5.450047 3.619082 4.525499 12.160045 2.551310 18 C 1.380651 6.098834 7.853442 6.862629 4.405063 19 C 6.840149 4.972801 4.702721 14.201484 3.854650 20 C 6.787307 4.587940 4.959959 13.510324 3.842446 21 C 6.101789 2.198885 1.322838 12.518667 3.526181 22 C 2.315789 6.493411 7.948673 7.761834 4.760169 23 C 7.360924 5.157996 5.022160 14.445913 4.320777 24 C 2.460618 6.875474 8.792210 5.387744 5.526986 25 C 6.532711 1.321998 1.355526 12.113144 4.072703 26 C 3.739843 8.073405 9.902966 4.831536 6.815475 27 C 2.842026 6.699654 8.797330 4.832311 5.589231 28 C 4.878043 8.965954 10.884174 3.509087 7.921398 29 C 4.226322 7.747096 9.885355 3.508827 6.890283 30 C 5.071021 8.819086 10.875220 2.595990 7.952592 31 C 6.474973 9.978692 12.060584 1.158044 9.282776 32 H 3.328705 4.933725 5.913551 10.941294 2.140817 33 H 3.035359 2.721086 4.204860 9.489684 2.159667 34 H 3.997072 3.302526 3.914461 11.067855 2.200609 35 H 2.751844 5.337171 7.093660 9.272192 2.809909 36 H 4.032468 5.492057 6.787172 11.025303 2.769113 37 H 3.215193 6.409160 7.848756 10.085258 3.494348 38 H 3.798356 2.055043 4.152641 9.742028 1.936747 39 H 5.212523 3.576127 4.907185 11.446000 2.725016 40 H 7.583195 5.776626 5.184800 15.052147 4.715175 41 H 7.523305 5.202406 5.604467 13.909099 4.717944 42 H 6.401407 3.226317 2.155155 13.074482 3.916599 43 H 3.358684 7.324002 8.676290 7.724989 5.770630 44 H 7.265861 2.101910 2.150981 12.362302 4.910846 45 H 4.092488 8.464278 10.135941 5.635981 7.100352 46 H 2.469692 5.934493 8.094080 5.651556 4.806116 47 H 5.842810 9.922839 11.778915 3.488854 8.902479 48 H 4.861613 7.895635 10.096790 3.487799 7.224792 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548537 3.660881 1.395490 3.583320 4.888723 18 C 3.670966 4.424881 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829368 20 C 4.723047 4.816337 2.436794 4.643028 6.144895 21 C 4.797909 2.527950 3.431161 6.002967 5.393878 22 C 3.914110 4.506004 6.162178 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162053 6.512681 24 C 4.940031 5.572434 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180154 26 C 6.159279 6.717855 8.317077 6.569278 4.720264 27 C 5.225167 5.824410 7.024723 5.364570 4.127696 28 C 7.354381 7.857387 9.422422 7.643494 5.971432 29 C 6.588545 7.106114 8.298950 6.631594 5.513342 30 C 7.537471 8.025576 9.413560 7.669328 6.301404 31 C 8.921389 9.363538 10.722140 8.981330 7.721544 32 H 1.095004 2.806620 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721651 1.089879 2.897610 4.203669 3.033281 35 H 2.160537 4.172176 3.510134 1.090486 2.737817 36 H 2.170087 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766270 3.750233 39 H 3.735007 3.917205 2.133553 3.577354 4.908379 40 H 5.159448 5.044432 3.426071 5.646108 6.479835 41 H 5.604016 5.735709 3.423558 5.339401 6.999065 42 H 4.941995 2.860827 3.752113 6.229910 5.528643 43 H 4.948876 5.363717 7.158856 5.825774 3.494297 44 H 6.457714 4.456933 4.797649 7.243120 7.037775 45 H 6.334178 6.888001 8.583614 6.863381 4.839163 46 H 4.580775 5.215337 6.173528 4.622932 3.727902 47 H 8.291586 8.765435 10.410254 8.612286 6.866437 48 H 7.060281 7.543247 8.550220 6.972185 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402077 4.185362 6.869805 4.129198 4.805148 22 C 6.652096 7.247074 1.368373 8.007704 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258109 9.116971 25 C 4.534248 4.153596 7.384459 5.130806 4.785965 26 C 9.125750 9.106608 2.508055 10.487238 10.473683 27 C 8.099210 7.516205 2.484381 9.395361 8.888536 28 C 10.321729 10.101004 3.778912 11.674630 11.479444 29 C 9.422696 8.687735 3.763801 10.700494 10.047367 30 C 10.454065 9.913443 4.266664 11.770854 11.286149 31 C 11.808063 11.139149 5.704594 13.109402 12.500484 32 H 2.765946 3.846528 4.315013 3.985863 4.811419 33 H 4.123113 4.471006 3.659648 5.449165 5.722610 34 H 2.942031 4.210157 4.680631 4.229902 5.209971 35 H 4.551621 3.774517 4.071403 5.567806 4.933605 36 H 3.381421 2.958690 5.335339 4.156493 3.803199 37 H 4.574515 4.589587 4.290079 5.532191 5.540498 38 H 3.962719 2.851587 4.917866 5.012655 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335477 4.693728 7.094894 3.997499 5.204970 43 H 7.567638 8.282149 2.213683 8.914735 9.544901 44 H 5.408500 4.672902 8.125105 5.877467 5.188537 45 H 9.249190 9.498269 2.735442 10.614033 10.840225 46 H 7.330516 6.551104 2.673395 8.581743 7.912437 47 H 11.257761 11.134415 4.655195 12.619601 12.511543 48 H 9.761884 8.771617 4.633866 10.983998 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837632 0.000000 23 C 4.756579 8.826065 0.000000 24 C 7.934325 2.536681 9.768362 0.000000 25 C 2.091511 7.702227 5.217839 8.162785 0.000000 26 C 9.018145 3.022591 11.072156 1.401365 9.328194 27 C 8.100022 3.766759 9.714107 1.400856 7.980388 28 C 10.094432 4.404391 12.174929 2.421961 10.202310 29 C 9.280795 4.948092 10.948939 2.422024 8.981779 30 C 10.212192 5.203037 12.118496 2.791754 10.044085 31 C 11.474520 6.616790 13.395522 4.229701 11.163016 32 H 4.769769 4.230505 4.838552 5.697218 5.924847 33 H 3.245750 3.817181 6.102058 4.692272 3.888668 34 H 2.642764 4.444629 5.188137 5.971793 4.134688 35 H 6.321313 4.869951 5.694306 4.863359 6.510838 36 H 5.984562 5.798473 4.302637 6.375293 6.461715 37 H 6.875156 4.677865 5.930698 5.330838 7.535785 38 H 3.770886 5.622236 5.057094 5.622967 3.251047 39 H 4.680596 7.217163 3.372270 7.354246 4.238198 40 H 4.581324 8.524379 2.163054 9.986767 5.829428 41 H 5.641954 9.388798 2.141532 9.781214 5.300240 42 H 1.081185 6.861766 4.882243 8.273505 3.152428 43 H 7.557380 1.079922 9.796671 2.941691 8.488255 44 H 3.135850 8.551604 5.751297 8.774873 1.080504 45 H 9.162751 2.726971 11.317243 2.161992 9.694712 46 H 7.454671 4.031070 8.803287 2.146683 7.218672 47 H 10.968886 5.068207 13.169579 3.406310 11.139074 48 H 9.609970 5.890341 11.100710 3.406705 9.085947 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721617 3.722291 2.455586 2.455195 1.437947 32 H 6.805532 6.152492 8.075696 7.531509 8.391743 33 H 5.792464 4.971322 6.891861 6.215616 7.072698 34 H 7.002658 6.439367 8.235017 7.760627 8.567899 35 H 6.183753 4.662288 7.124171 5.845635 6.978155 36 H 7.651055 6.349286 8.708677 7.584813 8.678710 37 H 6.461507 5.534590 7.555119 6.775329 7.690717 38 H 6.961871 5.267044 7.824623 6.356968 7.560509 39 H 8.745045 6.945529 9.631512 8.025128 9.310910 40 H 11.157684 10.230733 12.393442 11.562701 12.577943 41 H 11.162466 9.422374 12.094528 10.502167 11.793659 42 H 9.287567 8.600566 10.443477 9.836034 10.691550 43 H 2.916126 4.304247 4.246808 5.302427 5.276924 44 H 9.946992 8.448485 10.720291 9.340920 10.442134 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398316 3.329251 0.000000 34 H 9.946585 2.562209 1.782545 0.000000 35 H 8.226737 3.061651 4.269414 4.699612 0.000000 36 H 9.963272 2.502437 4.747915 4.521915 1.777485 37 H 9.003318 2.488117 4.909123 4.831507 1.774753 38 H 8.740970 4.038715 2.567893 3.507068 3.450582 39 H 10.467899 4.300910 4.513771 4.670743 3.444593 40 H 13.942984 4.520701 6.127514 4.696285 6.453962 41 H 12.943877 5.785607 6.577216 6.217407 5.484794 42 H 12.000579 4.678430 3.636500 2.534681 6.707155 43 H 6.618995 5.166602 4.632092 5.206469 5.932549 44 H 11.472951 6.864987 4.778285 5.186482 7.124799 45 H 4.587357 6.825852 5.996992 7.006697 6.639204 46 H 4.600729 5.592509 4.467739 5.939489 3.821858 47 H 2.674337 8.951086 7.786577 9.075099 8.138909 48 H 2.673181 8.067921 6.701271 8.300513 6.074005 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095293 4.632520 2.390031 0.000000 40 H 4.975794 6.201098 5.988403 4.955788 0.000000 41 H 4.460381 6.230060 4.724909 2.501819 4.297649 42 H 6.205291 6.991500 4.582172 5.346281 4.212397 43 H 6.842734 5.655008 6.600559 8.272121 9.365270 44 H 7.148478 8.296887 3.768106 4.599088 6.604738 45 H 7.950834 6.661258 7.481966 9.248866 11.196663 46 H 5.533142 4.945210 4.345754 5.923630 9.468742 47 H 9.688982 8.460666 8.858893 10.691121 13.301297 48 H 7.840264 7.199032 6.449460 8.003747 11.902756 41 42 43 44 45 41 H 0.000000 42 H 6.127930 0.000000 43 H 10.431173 7.512995 0.000000 44 H 5.503105 4.168857 9.340942 0.000000 45 H 11.600622 9.310417 2.267098 10.392815 0.000000 46 H 8.400488 8.022549 4.774043 7.655160 4.295394 47 H 13.147666 11.271145 4.702796 11.667550 2.461274 48 H 10.446551 10.255712 6.322302 9.330586 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732470352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 -0.000003153 -0.000001985 2 9 0.000000477 -0.000002404 -0.000000178 3 9 -0.000000314 0.000001269 0.000000603 4 8 -0.000000348 0.000001407 0.000000701 5 7 0.000000030 -0.000001164 0.000003107 6 7 0.000000058 -0.000000246 -0.000001620 7 7 -0.000000282 0.000000186 0.000003965 8 7 -0.000000091 -0.000001219 0.000005279 9 7 -0.000000437 0.000002750 -0.000001108 10 6 -0.000000015 -0.000000006 0.000000298 11 6 0.000000183 -0.000000474 -0.000001559 12 6 0.000000187 -0.000001381 0.000001466 13 6 -0.000000134 0.000000354 0.000000356 14 6 -0.000000036 0.000001024 -0.000002759 15 6 0.000000338 -0.000001034 -0.000001670 16 6 0.000000207 -0.000000872 0.000000128 17 6 -0.000000416 0.000001938 0.000000700 18 6 0.000000238 -0.000001145 -0.000001692 19 6 0.000000132 -0.000000609 0.000000240 20 6 -0.000000493 0.000002264 0.000000751 21 6 0.000000223 -0.000002006 0.000003898 22 6 0.000000674 -0.000002767 -0.000001811 23 6 -0.000000233 0.000000971 0.000000526 24 6 0.000000171 -0.000000297 -0.000001586 25 6 -0.000000389 0.000000119 0.000005267 26 6 0.000000444 -0.000001167 -0.000001944 27 6 -0.000000203 0.000001376 -0.000001103 28 6 0.000000244 -0.000000317 -0.000002028 29 6 -0.000000201 0.000002152 -0.000000847 30 6 -0.000000068 0.000001296 -0.000001347 31 6 -0.000000645 0.000002020 -0.000001063 32 1 0.000000427 -0.000001427 -0.000001951 33 1 0.000000177 -0.000001426 0.000001592 34 1 0.000000467 -0.000002583 0.000001008 35 1 -0.000000259 0.000002003 -0.000002395 36 1 -0.000000121 0.000001479 -0.000002690 37 1 0.000000118 0.000000666 -0.000004023 38 1 -0.000000408 0.000001555 0.000001861 39 1 -0.000000632 0.000002898 0.000000826 40 1 0.000000319 -0.000001602 0.000000058 41 1 -0.000000770 0.000003476 0.000000977 42 1 0.000000423 -0.000003138 0.000003439 43 1 0.000000885 -0.000003731 -0.000002053 44 1 -0.000000590 0.000001034 0.000006195 45 1 0.000000622 -0.000002410 -0.000002427 46 1 -0.000000381 0.000001974 -0.000000737 47 1 0.000000300 -0.000001013 -0.000002194 48 1 -0.000000669 0.000003381 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001708 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 0.000000051 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= -4.09D-12 DEPred=-6.03D-12 R= 6.79D-01 Trust test= 6.79D-01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.42790710D-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: 0.51052 0.48948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 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0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? 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=-2.338089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550710 2.613044 2 9 0 -3.555458 -0.924298 1.740449 3 9 0 -6.938800 -0.986696 -1.491138 4 8 0 -0.783504 0.306818 -1.221867 5 7 0 -2.203783 2.004645 0.784495 6 7 0 1.569205 -1.036962 0.238663 7 7 0 -1.994664 2.742607 -0.325294 8 7 0 -3.829726 3.466286 0.764822 9 7 0 8.696818 0.780405 -1.731147 10 6 0 -1.506663 -0.179499 -0.116715 11 6 0 -0.867567 -1.537872 0.290940 12 6 0 -1.387736 0.834055 1.046910 13 6 0 -2.976276 -0.397511 -0.489789 14 6 0 -0.783453 -2.491125 -0.903820 15 6 0 0.498720 -1.349549 0.899586 16 6 0 -3.934628 -0.764335 0.453195 17 6 0 -3.420328 -0.237577 -1.803041 18 6 0 2.669097 -0.932665 1.066647 19 6 0 -5.270064 -0.968426 0.152986 20 6 0 -4.752100 -0.433351 -2.158061 21 6 0 -3.306610 2.438572 1.412940 22 6 0 2.416188 -1.173744 2.389660 23 6 0 -5.651865 -0.795506 -1.168835 24 6 0 3.973883 -0.574166 0.479465 25 6 0 -2.993494 3.608023 -0.292569 26 6 0 5.158056 -0.666331 1.223147 27 6 0 4.034262 -0.132065 -0.848428 28 6 0 6.375309 -0.316798 0.660596 29 6 0 5.247072 0.218476 -1.422352 30 6 0 6.420957 0.127784 -0.666390 31 6 0 7.681617 0.489271 -1.256097 32 1 0 -1.519499 -1.969450 1.057595 33 1 0 -0.343404 1.144264 1.131741 34 1 0 -1.718785 0.407345 1.993568 35 1 0 -0.125089 -2.073232 -1.666108 36 1 0 -1.773497 -2.650963 -1.336818 37 1 0 -0.383535 -3.455382 -0.583233 38 1 0 -1.026488 1.241698 -1.341714 39 1 0 -2.695112 0.039278 -2.559140 40 1 0 -5.980300 -1.248897 0.920512 41 1 0 -5.093703 -0.310212 -3.178586 42 1 0 -3.674670 1.985506 2.323008 43 1 0 3.095478 -1.143402 3.228633 44 1 0 -3.115053 4.364809 -1.054138 45 1 0 5.135321 -1.024836 2.246430 46 1 0 3.117402 -0.064938 -1.421949 47 1 0 7.289515 -0.391316 1.238477 48 1 0 5.290743 0.562787 -2.449503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531291 4.239657 6.295503 0.000000 5 N 4.975457 3.364458 6.045412 2.987523 0.000000 6 N 2.561246 5.341369 8.682217 3.078008 4.876960 7 N 5.885789 4.488826 6.301696 2.864231 1.349055 8 N 7.044974 4.506029 5.880879 4.817535 2.186429 9 N 9.345263 12.848201 15.736989 9.505796 11.253902 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351336 2.387160 3.818179 12 C 3.569769 2.876077 6.369547 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953253 4.138975 6.363690 2.815961 5.007962 15 C 1.744572 4.162240 7.820737 2.981310 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260924 9.942679 4.323664 5.696697 19 C 6.536529 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593080 21 C 5.820149 3.387932 5.775719 4.225240 1.341441 22 C 1.715290 6.012010 10.129728 5.047100 5.832910 23 C 7.480433 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642228 11.096851 5.128683 6.701258 25 C 7.009094 4.999090 6.173609 4.079903 2.086752 26 C 4.698521 8.732667 12.401770 6.498249 7.843672 27 C 4.972874 8.058149 11.025043 4.852107 6.793023 28 C 6.073786 10.007761 13.503489 7.428403 8.888490 29 C 6.290303 9.423045 12.245515 6.034554 7.973444 30 C 6.755980 10.316424 13.431507 7.228061 8.945044 31 C 8.189681 11.715345 14.696609 8.467156 10.206934 32 H 2.789427 2.388255 6.068828 3.304396 4.041814 33 H 3.266469 3.868690 7.410785 2.536627 2.078904 34 H 3.217337 2.282698 6.429237 3.350206 2.061176 35 H 4.400419 4.969115 6.902016 2.509083 5.191868 36 H 4.818660 3.953015 5.428992 3.121181 5.134179 37 H 3.891868 4.676214 7.063300 3.836922 5.915731 38 H 5.159591 4.537285 6.320087 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909471 40 H 6.953983 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423672 42 H 5.677660 2.969940 5.834058 4.872676 2.128591 43 H 2.451436 6.818919 11.089975 6.079193 6.630700 44 H 7.964965 5.998194 6.591708 4.683113 3.127517 45 H 4.424200 8.706076 12.639433 6.988195 8.073255 46 H 4.904729 7.434133 10.098596 3.923685 6.120995 47 H 6.774717 10.869659 14.500007 8.468430 9.801501 48 H 7.116441 9.900626 12.364509 6.202346 8.288885 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960586 13.052131 0.000000 10 C 3.212866 2.969907 4.411969 10.374914 0.000000 11 C 2.488273 4.469070 5.834428 10.046925 1.555573 12 C 3.591305 2.427730 3.601601 10.460340 1.547726 13 C 4.647681 3.294079 4.151066 11.797864 1.531821 14 C 2.992467 5.403117 6.896005 10.062948 2.546799 15 C 1.296329 4.946011 6.476563 8.869401 2.534452 16 C 5.514756 4.082664 4.243379 12.911662 2.561610 17 C 5.450047 3.619082 4.525498 12.160045 2.551310 18 C 1.380651 6.098835 7.853443 6.862629 4.405063 19 C 6.840149 4.972802 4.702721 14.201484 3.854650 20 C 6.787307 4.587940 4.959958 13.510324 3.842446 21 C 6.101790 2.198885 1.322838 12.518670 3.526181 22 C 2.315789 6.493412 7.948674 7.761834 4.760169 23 C 7.360924 5.157996 5.022159 14.445913 4.320777 24 C 2.460618 6.875476 8.792212 5.387744 5.526987 25 C 6.532712 1.321998 1.355526 12.113147 4.072703 26 C 3.739843 8.073409 9.902970 4.831536 6.815476 27 C 2.842026 6.699654 8.797330 4.832310 5.589231 28 C 4.878043 8.965957 10.884178 3.509087 7.921399 29 C 4.226322 7.747097 9.885356 3.508827 6.890284 30 C 5.071021 8.819088 10.875223 2.595990 7.952593 31 C 6.474973 9.978694 12.060587 1.158044 9.282776 32 H 3.328704 4.933725 5.913551 10.941294 2.140817 33 H 3.035360 2.721086 4.204861 9.489686 2.159667 34 H 3.997073 3.302526 3.914461 11.067857 2.200609 35 H 2.751843 5.337171 7.093660 9.272191 2.809909 36 H 4.032468 5.492057 6.787172 11.025302 2.769113 37 H 3.215192 6.409160 7.848756 10.085257 3.494348 38 H 3.798356 2.055043 4.152641 9.742029 1.936747 39 H 5.212523 3.576127 4.907184 11.446000 2.725016 40 H 7.583196 5.776627 5.184800 15.052148 4.715175 41 H 7.523304 5.202405 5.604466 13.909098 4.717944 42 H 6.401409 3.226317 2.155155 13.074485 3.916599 43 H 3.358684 7.324002 8.676292 7.724989 5.770630 44 H 7.265861 2.101910 2.150981 12.362305 4.910846 45 H 4.092488 8.464282 10.135946 5.635981 7.100353 46 H 2.469693 5.934491 8.094078 5.651556 4.806115 47 H 5.842810 9.922844 11.778920 3.488853 8.902481 48 H 4.861613 7.895634 10.096790 3.487799 7.224792 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548537 3.660881 1.395490 3.583320 4.888723 18 C 3.670966 4.424883 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829368 20 C 4.723047 4.816337 2.436794 4.643028 6.144895 21 C 4.797909 2.527950 3.431161 6.002967 5.393879 22 C 3.914111 4.506005 6.162178 4.777050 2.434731 23 C 5.056833 5.074227 2.788956 5.162053 6.512682 24 C 4.940031 5.572436 7.019642 5.312293 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180154 26 C 6.159279 6.717858 8.317077 6.569276 4.720264 27 C 5.225168 5.824411 7.024723 5.364570 4.127697 28 C 7.354381 7.857390 9.422423 7.643492 5.971431 29 C 6.588546 7.106115 8.298950 6.631595 5.513343 30 C 7.537471 8.025578 9.413560 7.669328 6.301404 31 C 8.921388 9.363540 10.722140 8.981329 7.721544 32 H 1.095004 2.806620 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189655 2.642380 34 H 2.721651 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172177 3.510133 1.090486 2.737817 36 H 2.170087 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766270 3.750233 39 H 3.735007 3.917205 2.133553 3.577354 4.908379 40 H 5.159448 5.044432 3.426071 5.646107 6.479835 41 H 5.604016 5.735709 3.423558 5.339401 6.999065 42 H 4.941995 2.860827 3.752113 6.229910 5.528644 43 H 4.948876 5.363717 7.158856 5.825774 3.494297 44 H 6.457714 4.456933 4.797649 7.243120 7.037775 45 H 6.334178 6.888004 8.583615 6.863379 4.839163 46 H 4.580776 5.215336 6.173528 4.622934 3.727902 47 H 8.291586 8.765439 10.410255 8.612285 6.866437 48 H 7.060282 7.543247 8.550220 6.972186 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402077 4.185361 6.869806 4.129198 4.805147 22 C 6.652096 7.247074 1.368373 8.007705 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745804 1.475049 9.258109 9.116970 25 C 4.534248 4.153595 7.384460 5.130806 4.785965 26 C 9.125751 9.106608 2.508055 10.487239 10.473683 27 C 8.099210 7.516205 2.484381 9.395361 8.888536 28 C 10.321730 10.101005 3.778912 11.674631 11.479444 29 C 9.422697 8.687734 3.763801 10.700494 10.047367 30 C 10.454066 9.913443 4.266664 11.770855 11.286149 31 C 11.808063 11.139149 5.704594 13.109402 12.500483 32 H 2.765946 3.846528 4.315013 3.985863 4.811420 33 H 4.123113 4.471006 3.659650 5.449165 5.722610 34 H 2.942031 4.210157 4.680632 4.229902 5.209971 35 H 4.551620 3.774517 4.071403 5.567806 4.933605 36 H 3.381420 2.958690 5.335339 4.156492 3.803198 37 H 4.574515 4.589587 4.290078 5.532191 5.540498 38 H 3.962720 2.851587 4.917866 5.012655 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335476 4.693727 7.094896 3.997498 5.204969 43 H 7.567638 8.282150 2.213683 8.914736 9.544901 44 H 5.408500 4.672902 8.125106 5.877467 5.188536 45 H 9.249191 9.498270 2.735442 10.614034 10.840226 46 H 7.330516 6.551103 2.673395 8.581742 7.912437 47 H 11.257762 11.134415 4.655195 12.619602 12.511543 48 H 9.761885 8.771617 4.633866 10.983998 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756579 8.826066 0.000000 24 C 7.934327 2.536681 9.768362 0.000000 25 C 2.091511 7.702228 5.217839 8.162787 0.000000 26 C 9.018149 3.022591 11.072156 1.401365 9.328197 27 C 8.100023 3.766759 9.714107 1.400856 7.980388 28 C 10.094436 4.404391 12.174929 2.421961 10.202314 29 C 9.280797 4.948092 10.948938 2.422024 8.981780 30 C 10.212195 5.203037 12.118496 2.791754 10.044088 31 C 11.474523 6.616790 13.395522 4.229700 11.163019 32 H 4.769769 4.230505 4.838552 5.697218 5.924847 33 H 3.245750 3.817182 6.102058 4.692274 3.888668 34 H 2.642764 4.444630 5.188137 5.971795 4.134688 35 H 6.321312 4.869951 5.694305 4.863359 6.510838 36 H 5.984561 5.798472 4.302636 6.375292 6.461714 37 H 6.875156 4.677864 5.930697 5.330837 7.535785 38 H 3.770886 5.622236 5.057094 5.622968 3.251047 39 H 4.680594 7.217162 3.372270 7.354245 4.238197 40 H 4.581324 8.524380 2.163054 9.986768 5.829429 41 H 5.641953 9.388798 2.141532 9.781213 5.300239 42 H 1.081185 6.861768 4.882242 8.273508 3.152428 43 H 7.557382 1.079922 9.796671 2.941691 8.488256 44 H 3.135850 8.551605 5.751297 8.774875 1.080504 45 H 9.162757 2.726971 11.317244 2.161992 9.694717 46 H 7.454670 4.031070 8.803286 2.146684 7.218670 47 H 10.968891 5.068207 13.169580 3.406310 11.139079 48 H 9.609970 5.890340 11.100709 3.406705 9.085946 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805531 6.152492 8.075695 7.531509 8.391743 33 H 5.792467 4.971323 6.891864 6.215617 7.072700 34 H 7.002661 6.439368 8.235020 7.760628 8.567901 35 H 6.183752 4.662288 7.124170 5.845636 6.978154 36 H 7.651053 6.349287 8.708676 7.584813 8.678709 37 H 6.461504 5.534590 7.555117 6.775329 7.690715 38 H 6.961873 5.267044 7.824625 6.356968 7.560509 39 H 8.745045 6.945528 9.631512 8.025128 9.310910 40 H 11.157685 10.230733 12.393443 11.562701 12.577944 41 H 11.162466 9.422374 12.094528 10.502166 11.793658 42 H 9.287571 8.600566 10.443481 9.836035 10.691553 43 H 2.916127 4.304247 4.246808 5.302427 5.276924 44 H 9.946996 8.448485 10.720295 9.340920 10.442136 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398318 3.329251 0.000000 34 H 9.946587 2.562209 1.782545 0.000000 35 H 8.226736 3.061651 4.269415 4.699613 0.000000 36 H 9.963271 2.502437 4.747915 4.521915 1.777485 37 H 9.003316 2.488117 4.909123 4.831507 1.774753 38 H 8.740971 4.038715 2.567893 3.507068 3.450582 39 H 10.467899 4.300910 4.513771 4.670743 3.444593 40 H 13.942984 4.520701 6.127514 4.696285 6.453961 41 H 12.943877 5.785607 6.577215 6.217407 5.484793 42 H 12.000582 4.678430 3.636500 2.534681 6.707154 43 H 6.618995 5.166602 4.632093 5.206470 5.932548 44 H 11.472953 6.864987 4.778285 5.186482 7.124799 45 H 4.587357 6.825851 5.996996 7.006700 6.639202 46 H 4.600729 5.592509 4.467738 5.939488 3.821860 47 H 2.674337 8.951086 7.786582 9.075102 8.138907 48 H 2.673181 8.067921 6.701272 8.300514 6.074006 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095293 4.632520 2.390031 0.000000 40 H 4.975793 6.201097 5.988404 4.955787 0.000000 41 H 4.460381 6.230060 4.724909 2.501819 4.297649 42 H 6.205290 6.991500 4.582172 5.346280 4.212396 43 H 6.842734 5.655008 6.600559 8.272121 9.365271 44 H 7.148478 8.296886 3.768106 4.599087 6.604739 45 H 7.950832 6.661255 7.481968 9.248866 11.196664 46 H 5.533144 4.945212 4.345752 5.923629 9.468742 47 H 9.688980 8.460663 8.858895 10.691121 13.301298 48 H 7.840265 7.199033 6.449460 8.003747 11.902756 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.431173 7.512997 0.000000 44 H 5.503104 4.168857 9.340943 0.000000 45 H 11.600622 9.310422 2.267099 10.392819 0.000000 46 H 8.400488 8.022548 4.774043 7.655158 4.295394 47 H 13.147666 11.271151 4.702797 11.667555 2.461274 48 H 10.446551 10.255712 6.322302 9.330586 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731940396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1621 763. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 1 cycles NFock= 1 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 -0.000003169 -0.000001984 2 9 0.000000483 -0.000002408 -0.000000215 3 9 -0.000000351 0.000001295 0.000000617 4 8 -0.000000344 0.000001415 0.000000687 5 7 -0.000000002 -0.000001195 0.000003045 6 7 -0.000000102 -0.000000211 -0.000001563 7 7 -0.000000318 0.000000062 0.000003938 8 7 -0.000000026 -0.000001150 0.000005331 9 7 -0.000000537 0.000002797 -0.000001031 10 6 -0.000000062 -0.000000013 0.000000319 11 6 0.000000174 -0.000000445 -0.000001528 12 6 0.000000186 -0.000001372 0.000001442 13 6 -0.000000190 0.000000334 0.000000343 14 6 -0.000000039 0.000001017 -0.000002762 15 6 0.000000554 -0.000001061 -0.000001780 16 6 0.000000257 -0.000000839 0.000000125 17 6 -0.000000361 0.000001899 0.000000750 18 6 0.000000100 -0.000001168 -0.000001740 19 6 0.000000144 -0.000000575 0.000000268 20 6 -0.000000489 0.000002260 0.000000714 21 6 0.000000291 -0.000001990 0.000003908 22 6 0.000000670 -0.000002795 -0.000001703 23 6 -0.000000236 0.000000970 0.000000543 24 6 0.000000241 -0.000000300 -0.000001569 25 6 -0.000000422 0.000000147 0.000005291 26 6 0.000000553 -0.000001043 -0.000001863 27 6 -0.000000210 0.000001269 -0.000001271 28 6 0.000000169 -0.000000207 -0.000001947 29 6 -0.000000200 0.000002033 -0.000000890 30 6 -0.000000174 0.000001268 -0.000001287 31 6 -0.000000398 0.000002041 -0.000001205 32 1 0.000000418 -0.000001425 -0.000001951 33 1 0.000000171 -0.000001432 0.000001590 34 1 0.000000473 -0.000002582 0.000001002 35 1 -0.000000256 0.000001997 -0.000002389 36 1 -0.000000121 0.000001482 -0.000002693 37 1 0.000000111 0.000000666 -0.000004024 38 1 -0.000000408 0.000001554 0.000001861 39 1 -0.000000644 0.000002879 0.000000813 40 1 0.000000311 -0.000001590 0.000000063 41 1 -0.000000779 0.000003473 0.000000968 42 1 0.000000422 -0.000003128 0.000003454 43 1 0.000000893 -0.000003729 -0.000002053 44 1 -0.000000587 0.000001038 0.000006195 45 1 0.000000595 -0.000002339 -0.000002404 46 1 -0.000000382 0.000001889 -0.000000747 47 1 0.000000292 -0.000000934 -0.000002163 48 1 -0.000000664 0.000003318 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000124 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= 1.05D-11 DEPred=-2.34D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 6.77D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.27695778D-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: 0.33408 0.66592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 -0.00000 -0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 -0.00000 0.00000 0.00000 2.00345 A46 2.07638 0.00000 -0.00000 0.00000 0.00000 2.07638 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 0.00000 -0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 -0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 -0.00000 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D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.522007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757807 -1.550717 2.613040 2 9 0 -3.555455 -0.924292 1.740450 3 9 0 -6.938806 -0.986693 -1.491127 4 8 0 -0.783507 0.306812 -1.221875 5 7 0 -2.203777 2.004643 0.784490 6 7 0 1.569204 -1.036965 0.238660 7 7 0 -1.994667 2.742600 -0.325303 8 7 0 -3.829712 3.466294 0.764831 9 7 0 8.696817 0.780418 -1.731135 10 6 0 -1.506664 -0.179502 -0.116721 11 6 0 -0.867568 -1.537876 0.290934 12 6 0 -1.387731 0.834052 1.046902 13 6 0 -2.976278 -0.397512 -0.489791 14 6 0 -0.783454 -2.491128 -0.903826 15 6 0 0.498718 -1.349553 0.899582 16 6 0 -3.934628 -0.764331 0.453197 17 6 0 -3.420333 -0.237582 -1.803042 18 6 0 2.669095 -0.932668 1.066646 19 6 0 -5.270065 -0.968421 0.152992 20 6 0 -4.752106 -0.433354 -2.158058 21 6 0 -3.306595 2.438580 1.412946 22 6 0 2.416185 -1.173749 2.389658 23 6 0 -5.651869 -0.795504 -1.168828 24 6 0 3.973881 -0.574167 0.479466 25 6 0 -2.993492 3.608022 -0.292570 26 6 0 5.158053 -0.666328 1.223151 27 6 0 4.034262 -0.132066 -0.848427 28 6 0 6.375306 -0.316792 0.660602 29 6 0 5.247072 0.218478 -1.422349 30 6 0 6.420956 0.127790 -0.666384 31 6 0 7.681616 0.489280 -1.256088 32 1 0 -1.519501 -1.969454 1.057588 33 1 0 -0.343399 1.144261 1.131729 34 1 0 -1.718777 0.407344 1.993563 35 1 0 -0.125088 -2.073235 -1.666113 36 1 0 -1.773497 -2.650965 -1.336826 37 1 0 -0.383537 -3.455385 -0.583240 38 1 0 -1.026491 1.241693 -1.341723 39 1 0 -2.695118 0.039269 -2.559143 40 1 0 -5.980299 -1.248888 0.920521 41 1 0 -5.093712 -0.310217 -3.178582 42 1 0 -3.674647 1.985519 2.323020 43 1 0 3.095474 -1.143407 3.228632 44 1 0 -3.115054 4.364806 -1.054141 45 1 0 5.135317 -1.024833 2.246434 46 1 0 3.117403 -0.064941 -1.421950 47 1 0 7.289511 -0.391307 1.238485 48 1 0 5.290745 0.562788 -2.449500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445003 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531295 4.239657 6.295503 0.000000 5 N 4.975456 3.364455 6.045412 2.987524 0.000000 6 N 2.561246 5.341367 8.682218 3.078011 4.876956 7 N 5.885791 4.488819 6.301688 2.864230 1.349055 8 N 7.044970 4.506029 5.880892 4.817540 2.186429 9 N 9.345262 12.848195 15.736994 9.505798 11.253891 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351336 2.387160 3.818179 12 C 3.569768 2.876076 6.369547 2.406330 1.450887 13 C 4.990073 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138981 6.363694 2.815959 5.007962 15 C 1.744572 4.162238 7.820736 2.981313 4.308986 16 C 5.225157 1.351436 3.585376 3.725961 3.282197 17 C 6.219562 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260919 9.942679 4.323667 5.696691 19 C 6.536523 2.337062 2.342681 4.862683 4.317409 20 C 7.373670 4.107476 2.352155 4.144160 4.593081 21 C 5.820143 3.387934 5.775733 4.225244 1.341441 22 C 1.715290 6.012003 10.129725 5.047104 5.832906 23 C 7.480429 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642223 11.096853 5.128686 6.701251 25 C 7.009094 4.999085 6.173609 4.079905 2.086751 26 C 4.698521 8.732661 12.401771 6.498252 7.843663 27 C 4.972874 8.058146 11.025047 4.852110 6.793017 28 C 6.073787 10.007754 13.503491 7.428405 8.888481 29 C 6.290303 9.423041 12.245521 6.034557 7.973436 30 C 6.755980 10.316419 13.431511 7.228063 8.945034 31 C 8.189680 11.715340 14.696614 8.467158 10.206923 32 H 2.789426 2.388257 6.068825 3.304395 4.041815 33 H 3.266472 3.868690 7.410785 2.536626 2.078904 34 H 3.217331 2.282698 6.429238 3.350206 2.061176 35 H 4.400418 4.969121 6.902025 2.509081 5.191868 36 H 4.818660 3.953024 5.428998 3.121176 5.134180 37 H 3.891867 4.676220 7.063303 3.836921 5.915731 38 H 5.159595 4.537284 6.320086 0.973348 2.547328 39 H 6.418895 4.489447 4.494680 2.348217 3.909474 40 H 6.953977 2.580216 2.608357 5.832385 4.986591 41 H 8.325983 5.190396 2.590270 4.773604 5.423674 42 H 5.677651 2.969948 5.834080 4.872682 2.128591 43 H 2.451437 6.818911 11.089971 6.079198 6.630695 44 H 7.964966 5.998188 6.591705 4.683115 3.127516 45 H 4.424200 8.706069 12.639432 6.988198 8.073246 46 H 4.904729 7.434131 10.098601 3.923688 6.120990 47 H 6.774717 10.869652 14.500009 8.468433 9.801490 48 H 7.116441 9.900623 12.364517 6.202348 8.288878 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960582 13.052116 0.000000 10 C 3.212865 2.969905 4.411974 10.374912 0.000000 11 C 2.488273 4.469069 5.834431 10.046926 1.555573 12 C 3.591299 2.427730 3.601601 10.460329 1.547726 13 C 4.647682 3.294074 4.151075 11.797865 1.531821 14 C 2.992468 5.403114 6.896012 10.062951 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534452 16 C 5.514755 4.082656 4.243385 12.911660 2.561610 17 C 5.450049 3.619077 4.525512 12.160050 2.551310 18 C 1.380651 6.098835 7.853436 6.862629 4.405062 19 C 6.840149 4.972794 4.702729 14.201485 3.854650 20 C 6.787309 4.587935 4.959974 13.510331 3.842446 21 C 6.101784 2.198885 1.322839 12.518652 3.526186 22 C 2.315789 6.493414 7.948666 7.761833 4.760169 23 C 7.360925 5.157989 5.022173 14.445917 4.320777 24 C 2.460618 6.875475 8.792202 5.387744 5.526986 25 C 6.532711 1.321998 1.355525 12.113139 4.072704 26 C 3.739844 8.073407 9.902956 4.831535 6.815475 27 C 2.842026 6.699653 8.797323 4.832310 5.589231 28 C 4.878043 8.965954 10.884163 3.509087 7.921397 29 C 4.226323 7.747095 9.885347 3.508827 6.890283 30 C 5.071021 8.819086 10.875209 2.595990 7.952591 31 C 6.474973 9.978690 12.060572 1.158044 9.282775 32 H 3.328704 4.933723 5.913556 10.941294 2.140817 33 H 3.035353 2.721088 4.204858 9.489672 2.159667 34 H 3.997065 3.302526 3.914461 11.067843 2.200608 35 H 2.751843 5.337168 7.093667 9.272194 2.809910 36 H 4.032468 5.492052 6.787182 11.025305 2.769113 37 H 3.215194 6.409157 7.848762 10.085263 3.494348 38 H 3.798358 2.055042 4.152646 9.742029 1.936747 39 H 5.212525 3.576125 4.907199 11.446007 2.725015 40 H 7.583195 5.776619 5.184805 15.052146 4.715175 41 H 7.523307 5.202401 5.604484 13.909108 4.717944 42 H 6.401401 3.226317 2.155155 13.074462 3.916606 43 H 3.358685 7.324005 8.676282 7.724988 5.770630 44 H 7.265862 2.101910 2.150981 12.362301 4.910847 45 H 4.092489 8.464281 10.135931 5.635980 7.100351 46 H 2.469692 5.934491 8.094075 5.651556 4.806115 47 H 5.842811 9.922841 11.778903 3.488853 8.902479 48 H 4.861613 7.895633 10.096782 3.487799 7.224792 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902220 3.059924 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840995 4.494030 17 C 3.548536 3.660881 1.395490 3.583321 4.888723 18 C 3.670966 4.424876 5.880401 4.269854 2.216357 19 C 4.441316 4.372699 2.449605 4.854398 5.829366 20 C 4.723046 4.816337 2.436794 4.643030 6.144895 21 C 4.797912 2.527950 3.431171 6.002974 5.393876 22 C 3.914111 4.506000 6.162177 4.777051 2.434731 23 C 5.056833 5.074228 2.788956 5.162057 6.512681 24 C 4.940031 5.572428 7.019642 5.312295 3.585315 25 C 5.598240 3.473840 4.010423 6.515945 6.180155 26 C 6.159280 6.717849 8.317077 6.569279 4.720264 27 C 5.225168 5.824403 7.024724 5.364571 4.127697 28 C 7.354382 7.857380 9.422423 7.643495 5.971432 29 C 6.588546 7.106106 8.298951 6.631596 5.513343 30 C 7.537472 8.025569 9.413561 7.669330 6.301404 31 C 8.921389 9.363530 10.722141 8.981332 7.721544 32 H 1.095004 2.806622 2.643404 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189653 2.642378 34 H 2.721650 1.089879 2.897610 4.203669 3.033276 35 H 2.160537 4.172175 3.510138 1.090486 2.737816 36 H 2.170087 4.239849 2.691134 1.092347 3.443567 37 H 2.162247 4.697345 4.010191 1.092017 2.722437 38 H 3.227511 2.449938 2.685973 3.766268 3.750236 39 H 3.735005 3.917206 2.133553 3.577351 4.908380 40 H 5.159449 5.044432 3.426071 5.646114 6.479833 41 H 5.604015 5.735710 3.423558 5.339402 6.999065 42 H 4.942001 2.860827 3.752127 6.229920 5.528639 43 H 4.948876 5.363713 7.158854 5.825774 3.494297 44 H 6.457715 4.456933 4.797648 7.243120 7.037776 45 H 6.334178 6.887996 8.583614 6.863381 4.839163 46 H 4.580776 5.215330 6.173530 4.622934 3.727902 47 H 8.291586 8.765429 10.410254 8.612288 6.866437 48 H 7.060282 7.543239 8.550222 6.972187 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402085 4.185375 6.869796 4.129208 4.805162 22 C 6.652092 7.247074 1.368373 8.007700 8.521402 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910839 7.745807 1.475049 9.258108 9.116974 25 C 4.534246 4.153600 7.384458 5.130804 4.785968 26 C 9.125748 9.106611 2.508056 10.487237 10.473686 27 C 8.099210 7.516210 2.484381 9.395362 8.888541 28 C 10.321728 10.101008 3.778912 11.674629 11.479448 29 C 9.422696 8.687740 3.763801 10.700495 10.047374 30 C 10.454065 9.913448 4.266665 11.770855 11.286155 31 C 11.808062 11.139154 5.704594 13.109402 12.500490 32 H 2.765945 3.846524 4.315013 3.985862 4.811415 33 H 4.123113 4.471006 3.659643 5.449164 5.722611 34 H 2.942031 4.210158 4.680622 4.229903 5.209972 35 H 4.551626 3.774521 4.071403 5.567813 4.933611 36 H 3.381428 2.958689 5.335339 4.156501 3.803199 37 H 4.574519 4.589587 4.290080 5.532195 5.540498 38 H 3.962718 2.851587 4.917870 5.012654 4.165620 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400547 1.083203 42 H 3.335491 4.693745 7.094882 3.997516 5.204990 43 H 7.567633 8.282149 2.213683 8.914730 9.544900 44 H 5.408496 4.672904 8.125107 5.877462 5.188537 45 H 9.249187 9.498271 2.735442 10.614031 10.840227 46 H 7.330517 6.551109 2.673395 8.581745 7.912443 47 H 11.257758 11.134418 4.655195 12.619600 12.511547 48 H 9.761885 8.771623 4.633867 10.984001 10.096341 21 22 23 24 25 21 C 0.000000 22 C 6.837623 0.000000 23 C 4.756592 8.826063 0.000000 24 C 7.934315 2.536681 9.768364 0.000000 25 C 2.091511 7.702226 5.217839 8.162783 0.000000 26 C 9.018134 3.022591 11.072157 1.401365 9.328192 27 C 8.100013 3.766759 9.714111 1.400856 7.980386 28 C 10.094419 4.404391 12.174930 2.421961 10.202307 29 C 9.280785 4.948092 10.948943 2.422024 8.981776 30 C 10.212179 5.203037 12.118499 2.791754 10.044082 31 C 11.474506 6.616789 13.395526 4.229700 11.163012 32 H 4.769774 4.230505 4.838549 5.697218 5.924848 33 H 3.245747 3.817179 6.102058 4.692264 3.888668 34 H 2.642763 4.444621 5.188138 5.971784 4.134688 35 H 6.321318 4.869951 5.694313 4.863359 6.510840 36 H 5.984572 5.798473 4.302642 6.375293 6.461716 37 H 6.875162 4.677866 5.930700 5.330840 7.535787 38 H 3.770891 5.622240 5.057093 5.622970 3.251051 39 H 4.680608 7.217164 3.372270 7.354250 4.238205 40 H 4.581331 8.524374 2.163054 9.986765 5.829424 41 H 5.641969 9.388799 2.141532 9.781218 5.300244 42 H 1.081185 6.861752 4.882263 8.273491 3.152428 43 H 7.557369 1.079922 9.796668 2.941691 8.488254 44 H 3.135850 8.551606 5.751295 8.774874 1.080504 45 H 9.162739 2.726971 11.317243 2.161992 9.694711 46 H 7.454664 4.031070 8.803291 2.146684 7.218670 47 H 10.968872 5.068207 13.169580 3.406310 11.139071 48 H 9.609960 5.890340 11.100715 3.406705 9.085944 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805532 6.152493 8.075696 7.531510 8.391744 33 H 5.792457 4.971312 6.891853 6.215606 7.072688 34 H 7.002649 6.439357 8.235007 7.760617 8.567888 35 H 6.183754 4.662289 7.124172 5.845637 6.978156 36 H 7.651055 6.349287 8.708679 7.584814 8.678711 37 H 6.461509 5.534593 7.555122 6.775332 7.690720 38 H 6.961875 5.267046 7.824627 6.356969 7.560511 39 H 8.745050 6.945535 9.631517 8.025135 9.310917 40 H 11.157681 10.230733 12.393440 11.562701 12.577942 41 H 11.162470 9.422381 12.094534 10.502175 11.793666 42 H 9.287550 8.600553 10.443458 9.836020 10.691533 43 H 2.916126 4.304247 4.246807 5.302427 5.276924 44 H 9.946993 8.448486 10.720292 9.340920 10.442134 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398305 3.329254 0.000000 34 H 9.946573 2.562212 1.782545 0.000000 35 H 8.226738 3.061651 4.269410 4.699611 0.000000 36 H 9.963273 2.502437 4.747914 4.521918 1.777485 37 H 9.003321 2.488116 4.909122 4.831507 1.774753 38 H 8.740971 4.038715 2.567893 3.507069 3.450580 39 H 10.467906 4.300906 4.513771 4.670744 3.444594 40 H 13.942983 4.520700 6.127513 4.696285 6.453969 41 H 12.943885 5.785602 6.577216 6.217408 5.484799 42 H 12.000560 4.678438 3.636496 2.534680 6.707163 43 H 6.618994 5.166602 4.632091 5.206461 5.932548 44 H 11.472950 6.864987 4.778286 5.186482 7.124801 45 H 4.587356 6.825852 5.996987 7.006688 6.639204 46 H 4.600729 5.592509 4.467729 5.939480 3.821859 47 H 2.674336 8.951087 7.786570 9.075088 8.138909 48 H 2.673181 8.067922 6.701260 8.300503 6.074007 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963688 4.801170 0.000000 39 H 3.095287 4.632516 2.390031 0.000000 40 H 4.975803 6.201103 5.988402 4.955787 0.000000 41 H 4.460380 6.230059 4.724909 2.501819 4.297649 42 H 6.205306 6.991508 4.582177 5.346296 4.212413 43 H 6.842735 5.655009 6.600564 8.272123 9.365263 44 H 7.148477 8.296887 3.768108 4.599092 6.604732 45 H 7.950834 6.661260 7.481970 9.248869 11.196658 46 H 5.533143 4.945213 4.345755 5.923636 9.468743 47 H 9.688983 8.460669 8.858896 10.691126 13.301293 48 H 7.840266 7.199036 6.449461 8.003755 11.902758 41 42 43 44 45 41 H 0.000000 42 H 6.127950 0.000000 43 H 10.431173 7.512978 0.000000 44 H 5.503107 4.168857 9.340944 0.000000 45 H 11.600625 9.310399 2.267098 10.392816 0.000000 46 H 8.400496 8.022539 4.774043 7.655160 4.295394 47 H 13.147671 11.271126 4.702796 11.667550 2.461274 48 H 10.446561 10.255699 6.322302 9.330586 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732169604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2356 2249. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000789 -0.000003139 -0.000001964 2 9 0.000000517 -0.000002427 -0.000000135 3 9 -0.000000286 0.000001261 0.000000598 4 8 -0.000000301 0.000001406 0.000000660 5 7 0.000000135 -0.000001129 0.000003185 6 7 0.000000112 -0.000000212 -0.000001560 7 7 -0.000000302 0.000000329 0.000004061 8 7 -0.000000179 -0.000001340 0.000005226 9 7 -0.000000510 0.000002701 -0.000001113 10 6 -0.000000086 0.000000059 0.000000220 11 6 0.000000240 -0.000000474 -0.000001562 12 6 0.000000171 -0.000001429 0.000001469 13 6 -0.000000034 0.000000336 0.000000385 14 6 -0.000000031 0.000001060 -0.000002717 15 6 0.000000316 -0.000001096 -0.000001667 16 6 0.000000155 -0.000000860 0.000000121 17 6 -0.000000421 0.000001929 0.000000655 18 6 0.000000403 -0.000001130 -0.000001654 19 6 0.000000113 -0.000000631 0.000000232 20 6 -0.000000506 0.000002262 0.000000730 21 6 0.000000088 -0.000002009 0.000003814 22 6 0.000000621 -0.000002741 -0.000001978 23 6 -0.000000238 0.000000985 0.000000557 24 6 0.000000166 -0.000000301 -0.000001548 25 6 -0.000000260 0.000000146 0.000005216 26 6 0.000000353 -0.000001150 -0.000001985 27 6 -0.000000180 0.000001373 -0.000001057 28 6 0.000000181 -0.000000368 -0.000001926 29 6 -0.000000355 0.000002133 -0.000000925 30 6 -0.000000181 0.000001265 -0.000001337 31 6 -0.000000360 0.000002127 -0.000001132 32 1 0.000000399 -0.000001440 -0.000001906 33 1 0.000000197 -0.000001448 0.000001581 34 1 0.000000462 -0.000002579 0.000001055 35 1 -0.000000265 0.000001995 -0.000002402 36 1 -0.000000146 0.000001477 -0.000002703 37 1 0.000000111 0.000000654 -0.000004023 38 1 -0.000000441 0.000001522 0.000001888 39 1 -0.000000652 0.000002928 0.000000807 40 1 0.000000316 -0.000001608 0.000000048 41 1 -0.000000757 0.000003484 0.000000983 42 1 0.000000427 -0.000003159 0.000003438 43 1 0.000000880 -0.000003739 -0.000002049 44 1 -0.000000597 0.000001045 0.000006222 45 1 0.000000629 -0.000002396 -0.000002399 46 1 -0.000000354 0.000001965 -0.000000746 47 1 0.000000326 -0.000001009 -0.000002155 48 1 -0.000000663 0.000003375 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001707 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 0.000000062 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= -5.00D-12 DEPred=-1.52D-11 R= 3.29D-01 Trust test= 3.29D-01 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.31410587D-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=F Rises=F RFO-DIIS coefs: 0.80717 0.19283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.538477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550705 2.613047 2 9 0 -3.555460 -0.924304 1.740446 3 9 0 -6.938796 -0.986695 -1.491147 4 8 0 -0.783501 0.306823 -1.221859 5 7 0 -2.203786 2.004645 0.784502 6 7 0 1.569206 -1.036962 0.238664 7 7 0 -1.994661 2.742612 -0.325282 8 7 0 -3.829739 3.466276 0.764818 9 7 0 8.696819 0.780396 -1.731155 10 6 0 -1.506663 -0.179496 -0.116711 11 6 0 -0.867566 -1.537870 0.290944 12 6 0 -1.387740 0.834055 1.046917 13 6 0 -2.976275 -0.397509 -0.489789 14 6 0 -0.783454 -2.491122 -0.903817 15 6 0 0.498721 -1.349547 0.899589 16 6 0 -3.934628 -0.764337 0.453193 17 6 0 -3.420324 -0.237571 -1.803041 18 6 0 2.669099 -0.932663 1.066648 19 6 0 -5.270063 -0.968429 0.152980 20 6 0 -4.752095 -0.433346 -2.158064 21 6 0 -3.306623 2.438563 1.412937 22 6 0 2.416191 -1.173740 2.389661 23 6 0 -5.651862 -0.795505 -1.168840 24 6 0 3.973884 -0.574166 0.479464 25 6 0 -2.993496 3.608023 -0.292564 26 6 0 5.158057 -0.666324 1.223147 27 6 0 4.034264 -0.132075 -0.848433 28 6 0 6.375310 -0.316792 0.660594 29 6 0 5.247073 0.218463 -1.422359 30 6 0 6.420958 0.127780 -0.666395 31 6 0 7.681618 0.489264 -1.256104 32 1 0 -1.519497 -1.969448 1.057599 33 1 0 -0.343408 1.144266 1.131751 34 1 0 -1.718790 0.407344 1.993574 35 1 0 -0.125091 -2.073229 -1.666106 36 1 0 -1.773498 -2.650961 -1.336813 37 1 0 -0.383534 -3.455379 -0.583231 38 1 0 -1.026485 1.241704 -1.341705 39 1 0 -2.695107 0.039287 -2.559137 40 1 0 -5.980300 -1.248903 0.920504 41 1 0 -5.093696 -0.310203 -3.178590 42 1 0 -3.674690 1.985491 2.322999 43 1 0 3.095481 -1.143397 3.228634 44 1 0 -3.115051 4.364812 -1.054131 45 1 0 5.135322 -1.024820 2.246433 46 1 0 3.117405 -0.064953 -1.421956 47 1 0 7.289515 -0.391305 1.238476 48 1 0 5.290745 0.562766 -2.449512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531287 4.239656 6.295503 0.000000 5 N 4.975456 3.364460 6.045412 2.987523 0.000000 6 N 2.561246 5.341371 8.682216 3.078006 4.876964 7 N 5.885785 4.488831 6.301702 2.864233 1.349055 8 N 7.044976 4.506026 5.880864 4.817530 2.186430 9 N 9.345263 12.848205 15.736984 9.505794 11.253911 10 C 3.802584 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114851 6.351337 2.387160 3.818179 12 C 3.569767 2.876077 6.369546 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826817 14 C 3.953254 4.138970 6.363686 2.815963 5.007962 15 C 1.744572 4.162242 7.820738 2.981308 4.308990 16 C 5.225165 1.351436 3.585376 3.725961 3.282200 17 C 6.219564 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260927 9.942679 4.323660 5.696700 19 C 6.536533 2.337062 2.342681 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593078 21 C 5.820152 3.387928 5.775705 4.225235 1.341442 22 C 1.715290 6.012014 10.129730 5.047096 5.832911 23 C 7.480436 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642232 11.096850 5.128680 6.701263 25 C 7.009092 4.999092 6.173607 4.079900 2.086752 26 C 4.698521 8.732671 12.401769 6.498245 7.843674 27 C 4.972874 8.058153 11.025040 4.852107 6.793035 28 C 6.073786 10.007764 13.503488 7.428399 8.888494 29 C 6.290303 9.423049 12.245512 6.034554 7.973455 30 C 6.755980 10.316428 13.431504 7.228059 8.945051 31 C 8.189681 11.715349 14.696605 8.467154 10.206942 32 H 2.789427 2.388253 6.068831 3.304396 4.041813 33 H 3.266465 3.868691 7.410784 2.536627 2.078904 34 H 3.217338 2.282699 6.429236 3.350206 2.061176 35 H 4.400420 4.969111 6.902010 2.509085 5.191869 36 H 4.818661 3.953007 5.428987 3.121185 5.134179 37 H 3.891870 4.676210 7.063297 3.836924 5.915731 38 H 5.159586 4.537286 6.320089 0.973348 2.547326 39 H 6.418895 4.489447 4.494679 2.348217 3.909469 40 H 6.953988 2.580217 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423670 42 H 5.677666 2.969931 5.834037 4.872670 2.128590 43 H 2.451436 6.818924 11.089977 6.079189 6.630700 44 H 7.964961 5.998197 6.591709 4.683111 3.127517 45 H 4.424200 8.706080 12.639434 6.988190 8.073253 46 H 4.904730 7.434137 10.098592 3.923687 6.121010 47 H 6.774717 10.869662 14.500006 8.468425 9.801502 48 H 7.116441 9.900630 12.364505 6.202347 8.288900 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050148 2.253778 0.000000 9 N 7.614843 10.960589 13.052144 0.000000 10 C 3.212866 2.969909 4.411964 10.374915 0.000000 11 C 2.488272 4.469072 5.834424 10.046925 1.555573 12 C 3.591310 2.427730 3.601601 10.460348 1.547727 13 C 4.647681 3.294084 4.151057 11.797863 1.531821 14 C 2.992466 5.403120 6.895998 10.062946 2.546799 15 C 1.296329 4.946011 6.476564 8.869401 2.534452 16 C 5.514756 4.082669 4.243371 12.911662 2.561610 17 C 5.450045 3.619086 4.525484 12.160040 2.551310 18 C 1.380652 6.098834 7.853449 6.862629 4.405063 19 C 6.840149 4.972808 4.702710 14.201484 3.854650 20 C 6.787305 4.587945 4.959942 13.510318 3.842446 21 C 6.101795 2.198885 1.322838 12.518684 3.526176 22 C 2.315789 6.493408 7.948679 7.761834 4.760168 23 C 7.360923 5.158002 5.022145 14.445909 4.320777 24 C 2.460618 6.875476 8.792220 5.387744 5.526987 25 C 6.532713 1.321998 1.355526 12.113153 4.072701 26 C 3.739844 8.073404 9.902975 4.831535 6.815476 27 C 2.842026 6.699661 8.797343 4.832310 5.589234 28 C 4.878043 8.965954 10.884185 3.509087 7.921398 29 C 4.226322 7.747104 9.885370 3.508827 6.890286 30 C 5.071021 8.819090 10.875234 2.595990 7.952594 31 C 6.474973 9.978696 12.060599 1.158044 9.282778 32 H 3.328704 4.933726 5.913547 10.941293 2.140817 33 H 3.035366 2.721083 4.204863 9.489696 2.159667 34 H 3.997080 3.302526 3.914462 11.067867 2.200609 35 H 2.751843 5.337174 7.093653 9.272189 2.809909 36 H 4.032467 5.492062 6.787162 11.025300 2.769114 37 H 3.215190 6.409162 7.848750 10.085253 3.494348 38 H 3.798354 2.055044 4.152637 9.742028 1.936748 39 H 5.212520 3.576129 4.907170 11.445993 2.725016 40 H 7.583196 5.776633 5.184791 15.052148 4.715175 41 H 7.523302 5.202410 5.604448 13.909090 4.717944 42 H 6.401415 3.226317 2.155155 13.074503 3.916592 43 H 3.358685 7.323997 8.676298 7.724990 5.770630 44 H 7.265861 2.101910 2.150981 12.362308 4.910845 45 H 4.092489 8.464274 10.135948 5.635980 7.100351 46 H 2.469692 5.934504 8.094094 5.651556 4.806120 47 H 5.842810 9.922837 11.778926 3.488853 8.902480 48 H 4.861613 7.895646 10.096807 3.487798 7.224796 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840985 4.494032 17 C 3.548538 3.660880 1.395490 3.583320 4.888723 18 C 3.670965 4.424887 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854388 5.829369 20 C 4.723048 4.816336 2.436794 4.643027 6.144895 21 C 4.797905 2.527950 3.431151 6.002960 5.393881 22 C 3.914110 4.506006 6.162179 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162049 6.512682 24 C 4.940031 5.572441 7.019642 5.312292 3.585315 25 C 5.598238 3.473839 4.010421 6.515941 6.180154 26 C 6.159280 6.717860 8.317077 6.569278 4.720264 27 C 5.225167 5.824421 7.024723 5.364566 4.127697 28 C 7.354381 7.857394 9.422422 7.643493 5.971432 29 C 6.588545 7.106126 8.298950 6.631591 5.513343 30 C 7.537471 8.025586 9.413559 7.669326 6.301404 31 C 8.921388 9.363548 10.722139 8.981327 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189656 2.642381 34 H 2.721652 1.089879 2.897610 4.203669 3.033286 35 H 2.160537 4.172178 3.510129 1.090486 2.737818 36 H 2.170087 4.239848 2.691128 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722436 38 H 3.227511 2.449938 2.685975 3.766272 3.750230 39 H 3.735009 3.917204 2.133553 3.577356 4.908379 40 H 5.159447 5.044433 3.426071 5.646102 6.479836 41 H 5.604017 5.735708 3.423558 5.339400 6.999065 42 H 4.941990 2.860827 3.752099 6.229900 5.528646 43 H 4.948876 5.363718 7.158857 5.825774 3.494297 44 H 6.457714 4.456933 4.797649 7.243119 7.037774 45 H 6.334179 6.888004 8.583614 6.863383 4.839164 46 H 4.580775 5.215350 6.173529 4.622927 3.727902 47 H 8.291586 8.765441 10.410254 8.612286 6.866437 48 H 7.060281 7.543260 8.550220 6.972180 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767521 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402068 4.185348 6.869814 4.129186 4.805132 22 C 6.652099 7.247073 1.368373 8.007708 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745802 1.475049 9.258110 9.116968 25 C 4.534248 4.153591 7.384461 5.130806 4.785960 26 C 9.125753 9.106606 2.508055 10.487240 10.473680 27 C 8.099211 7.516202 2.484381 9.395361 8.888532 28 C 10.321731 10.101001 3.778912 11.674631 11.479441 29 C 9.422698 8.687731 3.763801 10.700494 10.047362 30 C 10.454067 9.913439 4.266664 11.770855 11.286144 31 C 11.808064 11.139144 5.704594 13.109402 12.500478 32 H 2.765947 3.846531 4.315013 3.985865 4.811423 33 H 4.123114 4.471005 3.659654 5.449165 5.722609 34 H 2.942031 4.210156 4.680639 4.229902 5.209970 35 H 4.551615 3.774513 4.071403 5.567800 4.933600 36 H 3.381413 2.958691 5.335339 4.156485 3.803197 37 H 4.574511 4.589588 4.290077 5.532187 5.540497 38 H 3.962721 2.851588 4.917862 5.012656 4.165622 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153592 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335461 4.693710 7.094906 3.997479 5.204949 43 H 7.567642 8.282149 2.213683 8.914740 9.544901 44 H 5.408502 4.672899 8.125105 5.877469 5.188535 45 H 9.249193 9.498267 2.735442 10.614036 10.840224 46 H 7.330517 6.551101 2.673396 8.581742 7.912433 47 H 11.257763 11.134411 4.655195 12.619603 12.511540 48 H 9.761886 8.771613 4.633867 10.983997 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756565 8.826067 0.000000 24 C 7.934337 2.536681 9.768361 0.000000 25 C 2.091511 7.702227 5.217837 8.162789 0.000000 26 C 9.018157 3.022591 11.072156 1.401365 9.328196 27 C 8.100037 3.766760 9.714105 1.400857 7.980397 28 C 10.094446 4.404391 12.174927 2.421961 10.202314 29 C 9.280812 4.948093 10.948936 2.422024 8.981789 30 C 10.212208 5.203037 12.118493 2.791754 10.044093 31 C 11.474537 6.616790 13.395519 4.229700 11.163025 32 H 4.769764 4.230506 4.838555 5.697218 5.924846 33 H 3.245754 3.817181 6.102058 4.692281 3.888668 34 H 2.642765 4.444635 5.188136 5.971804 4.134688 35 H 6.321307 4.869952 5.694299 4.863359 6.510836 36 H 5.984551 5.798473 4.302631 6.375292 6.461712 37 H 6.875150 4.677865 5.930695 5.330835 7.535783 38 H 3.770882 5.622230 5.057095 5.622965 3.251045 39 H 4.680582 7.217160 3.372270 7.354241 4.238191 40 H 4.581314 8.524384 2.163054 9.986770 5.829430 41 H 5.641937 9.388797 2.141532 9.781209 5.300233 42 H 1.081185 6.861779 4.882222 8.273521 3.152428 43 H 7.557390 1.079922 9.796674 2.941692 8.488255 44 H 3.135850 8.551602 5.751298 8.774875 1.080504 45 H 9.162761 2.726970 11.317244 2.161992 9.694712 46 H 7.454686 4.031071 8.803284 2.146684 7.218683 47 H 10.968899 5.068207 13.169578 3.406310 11.139077 48 H 9.609988 5.890341 11.100706 3.406705 9.085960 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805532 6.152492 8.075696 7.531509 8.391743 33 H 5.792470 4.971337 6.891869 6.215631 7.072710 34 H 7.002667 6.439380 8.235027 7.760640 8.567911 35 H 6.183754 4.662285 7.124171 5.845632 6.978153 36 H 7.651055 6.349283 8.708677 7.584810 8.678708 37 H 6.461506 5.534584 7.555117 6.775322 7.690712 38 H 6.961867 5.267045 7.824620 6.356969 7.560508 39 H 8.745041 6.945524 9.631507 8.025123 9.310905 40 H 11.157687 10.230735 12.393445 11.562702 12.577945 41 H 11.162462 9.422368 12.094523 10.502160 11.793652 42 H 9.287584 8.600583 10.443495 9.836054 10.691570 43 H 2.916127 4.304249 4.246808 5.302428 5.276925 44 H 9.946992 8.448492 10.720292 9.340927 10.442139 45 H 1.084505 3.404045 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398328 3.329249 0.000000 34 H 9.946597 2.562207 1.782545 0.000000 35 H 8.226735 3.061651 4.269418 4.699614 0.000000 36 H 9.963269 2.502437 4.747916 4.521913 1.777485 37 H 9.003312 2.488117 4.909124 4.831507 1.774753 38 H 8.740969 4.038715 2.567892 3.507068 3.450583 39 H 10.467893 4.300914 4.513770 4.670743 3.444592 40 H 13.942985 4.520702 6.127514 4.696285 6.453955 41 H 12.943869 5.785611 6.577215 6.217406 5.484789 42 H 12.000600 4.678423 3.636505 2.534682 6.707146 43 H 6.618995 5.166602 4.632092 5.206475 5.932550 44 H 11.472956 6.864987 4.778285 5.186483 7.124797 45 H 4.587356 6.825853 5.996994 7.006703 6.639207 46 H 4.600729 5.592508 4.467757 5.939502 3.821853 47 H 2.674336 8.951086 7.786584 9.075108 8.138910 48 H 2.673181 8.067921 6.701289 8.300528 6.074000 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801172 0.000000 39 H 3.095299 4.632523 2.390031 0.000000 40 H 4.975784 6.201092 5.988405 4.955788 0.000000 41 H 4.460382 6.230060 4.724910 2.501819 4.297649 42 H 6.205275 6.991491 4.582168 5.346265 4.212379 43 H 6.842735 5.655009 6.600553 8.272119 9.365276 44 H 7.148478 8.296886 3.768104 4.599082 6.604742 45 H 7.950836 6.661260 7.481960 9.248862 11.196667 46 H 5.533138 4.945201 4.345758 5.923625 9.468742 47 H 9.688982 8.460665 8.858888 10.691116 13.301300 48 H 7.840260 7.199024 6.449464 8.003742 11.902757 41 42 43 44 45 41 H 0.000000 42 H 6.127909 0.000000 43 H 10.431172 7.513011 0.000000 44 H 5.503101 4.168857 9.340940 0.000000 45 H 11.600619 9.310432 2.267097 10.392811 0.000000 46 H 8.400482 8.022565 4.774045 7.655169 4.295394 47 H 13.147661 11.271164 4.702796 11.667549 2.461273 48 H 10.446543 10.255732 6.322303 9.330598 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733279086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3361 2950. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000680 -0.000003175 -0.000001960 2 9 0.000000452 -0.000002399 -0.000000157 3 9 -0.000000286 0.000001280 0.000000629 4 8 -0.000000365 0.000001418 0.000000689 5 7 -0.000000100 -0.000001166 0.000002967 6 7 0.000000204 -0.000000226 -0.000001516 7 7 -0.000000248 0.000000072 0.000003691 8 7 0.000000110 -0.000001126 0.000005357 9 7 -0.000000433 0.000002778 -0.000001062 10 6 0.000000128 -0.000000062 0.000000333 11 6 0.000000106 -0.000000458 -0.000001537 12 6 0.000000219 -0.000001389 0.000001464 13 6 -0.000000150 0.000000409 0.000000315 14 6 -0.000000050 0.000000986 -0.000002796 15 6 0.000000348 -0.000001007 -0.000001685 16 6 0.000000166 -0.000000918 0.000000243 17 6 -0.000000484 0.000001938 0.000000614 18 6 0.000000226 -0.000001117 -0.000001813 19 6 0.000000075 -0.000000590 0.000000180 20 6 -0.000000493 0.000002256 0.000000800 21 6 0.000000206 -0.000001961 0.000004077 22 6 0.000000772 -0.000002760 -0.000001853 23 6 -0.000000205 0.000000981 0.000000482 24 6 0.000000164 -0.000000303 -0.000001605 25 6 -0.000000496 0.000000067 0.000005374 26 6 0.000000322 -0.000001182 -0.000001962 27 6 -0.000000294 0.000001308 -0.000000987 28 6 0.000000196 -0.000000404 -0.000001704 29 6 -0.000000466 0.000002149 -0.000000927 30 6 -0.000000177 0.000001288 -0.000001290 31 6 -0.000000243 0.000002103 -0.000001334 32 1 0.000000420 -0.000001420 -0.000001973 33 1 0.000000179 -0.000001391 0.000001604 34 1 0.000000451 -0.000002611 0.000001001 35 1 -0.000000248 0.000002023 -0.000002388 36 1 -0.000000112 0.000001476 -0.000002684 37 1 0.000000123 0.000000681 -0.000004016 38 1 -0.000000410 0.000001572 0.000001873 39 1 -0.000000606 0.000002864 0.000000840 40 1 0.000000330 -0.000001589 0.000000068 41 1 -0.000000766 0.000003466 0.000000997 42 1 0.000000422 -0.000003108 0.000003450 43 1 0.000000893 -0.000003719 -0.000002076 44 1 -0.000000574 0.000000993 0.000006188 45 1 0.000000625 -0.000002390 -0.000002476 46 1 -0.000000341 0.000001960 -0.000000713 47 1 0.000000364 -0.000000992 -0.000002203 48 1 -0.000000635 0.000003398 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000075 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= -1.77D-11 DEPred=-1.54D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.41430555D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 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0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-8.182857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757803 -1.550691 2.613046 2 9 0 -3.555455 -0.924259 1.740459 3 9 0 -6.938806 -0.986737 -1.491116 4 8 0 -0.783513 0.306801 -1.221892 5 7 0 -2.203781 2.004652 0.784463 6 7 0 1.569204 -1.036960 0.238663 7 7 0 -1.994699 2.742583 -0.325352 8 7 0 -3.829694 3.466327 0.764835 9 7 0 8.696826 0.780409 -1.731119 10 6 0 -1.506666 -0.179502 -0.116730 11 6 0 -0.867568 -1.537871 0.290938 12 6 0 -1.387730 0.834066 1.046882 13 6 0 -2.976281 -0.397519 -0.489793 14 6 0 -0.783451 -2.491133 -0.903815 15 6 0 0.498717 -1.349541 0.899586 16 6 0 -3.934630 -0.764323 0.453203 17 6 0 -3.420337 -0.237619 -1.803047 18 6 0 2.669093 -0.932659 1.066649 19 6 0 -5.270066 -0.968424 0.153002 20 6 0 -4.752109 -0.433403 -2.158059 21 6 0 -3.306568 2.438618 1.412952 22 6 0 2.416182 -1.173727 2.389664 23 6 0 -5.651871 -0.795536 -1.168821 24 6 0 3.973881 -0.574161 0.479471 25 6 0 -2.993508 3.608023 -0.292599 26 6 0 5.158065 -0.666438 1.223122 27 6 0 4.034250 -0.131950 -0.848385 28 6 0 6.375321 -0.316902 0.660577 29 6 0 5.247062 0.218594 -1.422303 30 6 0 6.420959 0.127792 -0.666372 31 6 0 7.681621 0.489277 -1.256075 32 1 0 -1.519501 -1.969443 1.057594 33 1 0 -0.343397 1.144278 1.131698 34 1 0 -1.718767 0.407367 1.993549 35 1 0 -0.125086 -2.073244 -1.666104 36 1 0 -1.773493 -2.650976 -1.336814 37 1 0 -0.383531 -3.455386 -0.583219 38 1 0 -1.026507 1.241677 -1.341754 39 1 0 -2.695122 0.039218 -2.559155 40 1 0 -5.980298 -1.248878 0.920537 41 1 0 -5.093716 -0.310290 -3.178586 42 1 0 -3.674594 1.985580 2.323048 43 1 0 3.095471 -1.143371 3.228637 44 1 0 -3.115087 4.364793 -1.054181 45 1 0 5.135335 -1.025038 2.246372 46 1 0 3.117381 -0.064739 -1.421883 47 1 0 7.289536 -0.391509 1.238431 48 1 0 5.290727 0.562991 -2.449426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445000 0.000000 3 F 8.740709 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975456 3.364441 6.045422 2.987527 0.000000 6 N 2.561247 5.341369 8.682217 3.078017 4.876957 7 N 5.885801 4.488793 6.301669 2.864226 1.349054 8 N 7.044962 4.506028 5.880959 4.817562 2.186429 9 N 9.345260 12.848196 15.737007 9.505811 11.253895 10 C 3.802586 2.863800 5.661158 1.407417 2.463462 11 C 2.834463 3.114862 6.351330 2.387160 3.818180 12 C 3.569769 2.876071 6.369553 2.406329 1.450888 13 C 4.990070 2.363666 4.129338 2.416664 2.826820 14 C 3.953252 4.138996 6.363689 2.815956 5.007964 15 C 1.744572 4.162240 7.820731 2.981317 4.308985 16 C 5.225153 1.351436 3.585376 3.725961 3.282193 17 C 6.219557 3.611948 3.610832 2.754446 3.633593 18 C 2.535022 6.260918 9.942677 4.323676 5.696694 19 C 6.536517 2.337062 2.342682 4.862683 4.317409 20 C 7.373663 4.107476 2.352155 4.144160 4.593095 21 C 5.820131 3.387941 5.775797 4.225263 1.341441 22 C 1.715290 6.012000 10.129720 5.047113 5.832908 23 C 7.480421 3.588236 1.340386 4.991880 4.852391 24 C 3.981069 7.642222 11.096855 5.128697 6.701254 25 C 7.009097 4.999068 6.173624 4.079917 2.086751 26 C 4.698521 8.732671 12.401773 6.498280 7.843718 27 C 4.972870 8.058132 11.025050 4.852098 6.792959 28 C 6.073786 10.007764 13.503497 7.428432 8.888529 29 C 6.290299 9.423029 12.245528 6.034549 7.973386 30 C 6.755977 10.316418 13.431519 7.228075 8.945036 31 C 8.189678 11.715340 14.696624 8.467170 10.206926 32 H 2.789426 2.388268 6.068814 3.304395 4.041815 33 H 3.266480 3.868688 7.410789 2.536622 2.078904 34 H 3.217323 2.282697 6.429248 3.350205 2.061176 35 H 4.400418 4.969132 6.902022 2.509077 5.191868 36 H 4.818660 3.953043 5.428993 3.121172 5.134183 37 H 3.891866 4.676237 7.063296 3.836918 5.915731 38 H 5.159606 4.537278 6.320081 0.973348 2.547333 39 H 6.418891 4.489447 4.494679 2.348217 3.909492 40 H 6.953969 2.580216 2.608357 5.832385 4.986588 41 H 8.325976 5.190395 2.590269 4.773604 5.423692 42 H 5.677628 2.969978 5.834175 4.872704 2.128590 43 H 2.451439 6.818908 11.089965 6.079204 6.630694 44 H 7.964973 5.998166 6.591707 4.683125 3.127516 45 H 4.424200 8.706087 12.639430 6.988234 8.073340 46 H 4.904723 7.434105 10.098603 3.923648 6.120875 47 H 6.774718 10.869668 14.500015 8.468468 9.801568 48 H 7.116436 9.900605 12.364525 6.202327 8.288792 6 7 8 9 10 6 N 0.000000 7 N 5.225367 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614845 10.960612 13.052112 0.000000 10 C 3.212867 2.969896 4.411993 10.374918 0.000000 11 C 2.488273 4.469063 5.834446 10.046928 1.555573 12 C 3.591296 2.427731 3.601602 10.460327 1.547726 13 C 4.647684 3.294054 4.151110 11.797874 1.531821 14 C 2.992466 5.403104 6.896036 10.062955 2.546799 15 C 1.296329 4.946016 6.476564 8.869402 2.534452 16 C 5.514756 4.082630 4.243410 12.911666 2.561610 17 C 5.450049 3.619065 4.525573 12.160065 2.551309 18 C 1.380651 6.098855 7.853432 6.862628 4.405065 19 C 6.840149 4.972768 4.702768 14.201493 3.854650 20 C 6.787308 4.587921 4.960046 13.510347 3.842446 21 C 6.101782 2.198885 1.322839 12.518638 3.526205 22 C 2.315790 6.493432 7.948656 7.761829 4.760171 23 C 7.360925 5.157968 5.022234 14.445930 4.320777 24 C 2.460619 6.875499 8.792199 5.387743 5.526989 25 C 6.532721 1.321998 1.355525 12.113161 4.072711 26 C 3.739836 8.073489 9.903009 4.831535 6.815493 27 C 2.842036 6.699607 8.797254 4.832311 5.589216 28 C 4.878038 8.966033 10.884209 3.509086 7.921414 29 C 4.226330 7.747059 9.885284 3.508828 6.890272 30 C 5.071022 8.819112 10.875203 2.595990 7.952595 31 C 6.474974 9.978718 12.060567 1.158044 9.282780 32 H 3.328705 4.933715 5.913569 10.941296 2.140816 33 H 3.035350 2.721098 4.204850 9.489666 2.159666 34 H 3.997056 3.302526 3.914459 11.067831 2.200609 35 H 2.751843 5.337159 7.093690 9.272200 2.809909 36 H 4.032468 5.492037 6.787215 11.025310 2.769113 37 H 3.215190 6.409149 7.848784 10.085262 3.494348 38 H 3.798371 2.055040 4.152666 9.742052 1.936747 39 H 5.212525 3.576123 4.907264 11.446025 2.725015 40 H 7.583195 5.776591 5.184834 15.052152 4.715175 41 H 7.523306 5.202392 5.604565 13.909127 4.717944 42 H 6.401392 3.226317 2.155155 13.074431 3.916632 43 H 3.358685 7.324023 8.676263 7.724978 5.770631 44 H 7.265876 2.101910 2.150981 12.362336 4.910850 45 H 4.092473 8.464403 10.136028 5.635981 7.100378 46 H 2.469712 5.934375 8.093949 5.651558 4.806080 47 H 5.842803 9.922952 11.778984 3.488851 8.902504 48 H 4.861625 7.895552 10.096677 3.487800 7.224771 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521232 2.530151 0.000000 14 C 1.530757 3.902219 3.059925 0.000000 15 C 1.507533 2.889379 3.861648 2.489867 0.000000 16 C 3.167266 3.064963 1.393635 3.841002 4.494029 17 C 3.548529 3.660887 1.395490 3.583311 4.888719 18 C 3.670965 4.424875 5.880403 4.269851 2.216357 19 C 4.441315 4.372702 2.449605 4.854402 5.829364 20 C 4.723038 4.816344 2.436794 4.643019 6.144890 21 C 4.797927 2.527951 3.431210 6.002997 5.393875 22 C 3.914111 4.506000 6.162177 4.777050 2.434731 23 C 5.056828 5.074233 2.788956 5.162053 6.512676 24 C 4.940032 5.572426 7.019646 5.312294 3.585314 25 C 5.598246 3.473841 4.010430 6.515953 6.180160 26 C 6.159271 6.717887 8.317090 6.569245 4.720258 27 C 5.225179 5.824353 7.024718 5.364611 4.127702 28 C 7.354375 7.857412 9.422436 7.643468 5.971427 29 C 6.588556 7.106064 8.298948 6.631631 5.513347 30 C 7.537473 8.025564 9.413567 7.669333 6.301404 31 C 8.921391 9.363526 10.722149 8.981335 7.721544 32 H 1.095004 2.806624 2.643399 2.158948 2.117180 33 H 2.859293 1.092729 3.455206 4.189650 2.642378 34 H 2.721649 1.089879 2.897615 4.203669 3.033268 35 H 2.160537 4.172171 3.510140 1.090486 2.737817 36 H 2.170087 4.239851 2.691136 1.092347 3.443567 37 H 2.162246 4.697344 4.010191 1.092017 2.722436 38 H 3.227512 2.449941 2.685968 3.766264 3.750244 39 H 3.734995 3.917213 2.133553 3.577333 4.908375 40 H 5.159450 5.044433 3.426071 5.646121 6.479831 41 H 5.604005 5.735718 3.423558 5.339386 6.999059 42 H 4.942021 2.860827 3.752183 6.229953 5.528634 43 H 4.948877 5.363711 7.158854 5.825775 3.494298 44 H 6.457718 4.456934 4.797647 7.243125 7.037783 45 H 6.334159 6.888064 8.583630 6.863318 4.839149 46 H 4.580796 5.215235 6.173512 4.623015 3.727913 47 H 8.291576 8.765482 10.410273 8.612244 6.866431 48 H 7.060298 7.543171 8.550214 6.972246 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767525 0.000000 19 C 1.383896 2.789571 7.991638 0.000000 20 C 2.756169 1.392114 8.106926 2.428071 0.000000 21 C 3.402119 4.185432 6.869786 4.129253 4.805228 22 C 6.652090 7.247073 1.368373 8.007696 8.521400 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910840 7.745812 1.475049 9.258109 9.116978 25 C 4.534241 4.153625 7.384470 5.130803 4.785994 26 C 9.125757 9.106622 2.508054 10.487243 10.473693 27 C 8.099202 7.516210 2.484380 9.395358 8.888545 28 C 10.321738 10.101022 3.778912 11.674637 11.479459 29 C 9.422691 8.687744 3.763800 10.700494 10.047381 30 C 10.454068 9.913458 4.266663 11.770859 11.286165 31 C 11.808066 11.139166 5.704593 13.109408 12.500503 32 H 2.765944 3.846513 4.315012 3.985857 4.811403 33 H 4.123113 4.471009 3.659644 5.449166 5.722614 34 H 2.942035 4.210165 4.680612 4.229910 5.209981 35 H 4.551633 3.774514 4.071402 5.567818 4.933604 36 H 3.381439 2.958676 5.335337 4.156507 3.803186 37 H 4.574527 4.589575 4.290074 5.532199 5.540485 38 H 3.962712 2.851583 4.917887 5.012647 4.165616 39 H 3.355049 1.083638 6.547198 3.873173 2.148358 40 H 2.153591 3.872204 8.656403 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400547 1.083203 42 H 3.335552 4.693817 7.094859 3.997595 5.205078 43 H 7.567630 8.282148 2.213682 8.914726 9.544897 44 H 5.408483 4.672919 8.125125 5.877450 5.188552 45 H 9.249199 9.498281 2.735439 10.614036 10.840230 46 H 7.330499 6.551101 2.673395 8.581735 7.912443 47 H 11.257773 11.134435 4.655195 12.619611 12.511559 48 H 9.761875 8.771625 4.633866 10.983997 10.096348 21 22 23 24 25 21 C 0.000000 22 C 6.837607 0.000000 23 C 4.756653 8.826059 0.000000 24 C 7.934303 2.536679 9.768366 0.000000 25 C 2.091511 7.702234 5.217853 8.162798 0.000000 26 C 9.018172 3.022596 11.072162 1.401365 9.328267 27 C 8.099943 3.766750 9.714112 1.400856 7.980331 28 C 10.094451 4.404392 12.174938 2.421961 10.202379 29 C 9.280720 4.948084 10.948947 2.422023 8.981729 30 C 10.212164 5.203032 12.118507 2.791753 10.044098 31 C 11.474491 6.616785 13.395535 4.229700 11.163031 32 H 4.769789 4.230505 4.838539 5.697218 5.924850 33 H 3.245736 3.817185 6.102062 4.692262 3.888669 34 H 2.642761 4.444611 5.188147 5.971773 4.134687 35 H 6.321339 4.869951 5.694312 4.863360 6.510850 36 H 5.984605 5.798472 4.302638 6.375293 6.461725 37 H 6.875182 4.677862 5.930695 5.330835 7.535794 38 H 3.770909 5.622256 5.057087 5.622990 3.251063 39 H 4.680664 7.217165 3.372270 7.354256 4.238240 40 H 4.581369 8.524369 2.163054 9.986765 5.829417 41 H 5.642040 9.388796 2.141531 9.781223 5.300280 42 H 1.081185 6.861721 4.882354 8.273465 3.152428 43 H 7.557345 1.079922 9.796663 2.941686 8.488257 44 H 3.135851 8.551620 5.751296 8.774898 1.080504 45 H 9.162818 2.726983 11.317245 2.161990 9.694830 46 H 7.454543 4.031057 8.803288 2.146684 7.218548 47 H 10.968933 5.068213 13.169590 3.406310 11.139179 48 H 9.609860 5.890330 11.100720 3.406704 9.085850 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407691 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437946 32 H 6.805521 6.152503 8.075688 7.531519 8.391744 33 H 5.792507 4.971246 6.891892 6.215549 7.072681 34 H 7.002673 6.439306 8.235025 7.760571 8.567875 35 H 6.183721 4.662334 7.124147 5.845676 6.978160 36 H 7.651024 6.349326 8.708653 7.584849 8.678715 37 H 6.461454 5.534648 7.555077 6.775379 7.690719 38 H 6.961927 5.267023 7.824676 6.356954 7.560531 39 H 8.745062 6.945537 9.631533 8.025141 9.310929 40 H 11.157685 10.230728 12.393445 11.562698 12.577944 41 H 11.162476 9.422388 12.094545 10.502187 11.793679 42 H 9.287567 8.600477 10.443468 9.835946 10.691501 43 H 2.916136 4.304229 4.246811 5.302409 5.276914 44 H 9.947082 8.448436 10.720378 9.340879 10.442162 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398298 3.329260 0.000000 34 H 9.946560 2.562215 1.782545 0.000000 35 H 8.226744 3.061651 4.269403 4.699608 0.000000 36 H 9.963278 2.502437 4.747913 4.521922 1.777485 37 H 9.003320 2.488117 4.909120 4.831506 1.774753 38 H 8.740993 4.038715 2.567897 3.507071 3.450575 39 H 10.467921 4.300892 4.513774 4.670751 3.444579 40 H 13.942986 4.520698 6.127515 4.696291 6.453976 41 H 12.943902 5.785588 6.577221 6.217419 5.484788 42 H 12.000528 4.678462 3.636479 2.534677 6.707190 43 H 6.618984 5.166603 4.632095 5.206449 5.932549 44 H 11.472982 6.864986 4.778289 5.186481 7.124807 45 H 4.587358 6.825829 5.997078 7.006741 6.639144 46 H 4.600730 5.592530 4.467604 5.939393 3.821954 47 H 2.674336 8.951074 7.786636 9.075127 8.138868 48 H 2.673181 8.067938 6.701171 8.300436 6.074072 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963681 4.801167 0.000000 39 H 3.095264 4.632497 2.390031 0.000000 40 H 4.975813 6.201110 5.988395 4.955787 0.000000 41 H 4.460361 6.230040 4.724906 2.501820 4.297649 42 H 6.205355 6.991538 4.582197 5.346362 4.212485 43 H 6.842735 5.655008 6.600579 8.272123 9.365257 44 H 7.148480 8.296891 3.768118 4.599121 6.604714 45 H 7.950774 6.661160 7.482042 9.248880 11.196663 46 H 5.533219 4.945324 4.345682 5.923630 9.468732 47 H 9.688941 8.460597 8.858963 10.691145 13.301302 48 H 7.840325 7.199116 6.449418 8.003759 11.902753 41 42 43 44 45 41 H 0.000000 42 H 6.128042 0.000000 43 H 10.431170 7.512936 0.000000 44 H 5.503132 4.168857 9.340955 0.000000 45 H 11.600626 9.310454 2.267134 10.392950 0.000000 46 H 8.400501 8.022421 4.774019 7.655039 4.295393 47 H 13.147682 11.271162 4.702808 11.667676 2.461277 48 H 10.446575 10.255595 6.322279 9.330494 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484617 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894076 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6721534151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000002 0.000002 0.000001 Rot= 1.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000782 -0.000002996 -0.000002152 2 9 0.000000626 -0.000002430 -0.000000122 3 9 -0.000000350 0.000001300 0.000000620 4 8 -0.000000218 0.000001402 0.000000583 5 7 0.000000045 -0.000001204 0.000003286 6 7 0.000000029 -0.000000074 -0.000001448 7 7 -0.000000058 0.000000694 0.000004269 8 7 0.000000047 -0.000001267 0.000005463 9 7 -0.000000737 0.000002702 -0.000001058 10 6 -0.000000246 0.000000162 0.000000181 11 6 0.000000338 -0.000000235 -0.000001510 12 6 0.000000220 -0.000001566 0.000001359 13 6 -0.000000024 0.000000324 0.000000288 14 6 0.000000017 0.000001030 -0.000002689 15 6 0.000000358 -0.000001393 -0.000001584 16 6 0.000000058 -0.000000779 0.000000146 17 6 -0.000000318 0.000001858 0.000000695 18 6 0.000000384 -0.000001012 -0.000001617 19 6 0.000000130 -0.000000618 0.000000239 20 6 -0.000000619 0.000002206 0.000000684 21 6 -0.000000104 -0.000001970 0.000003614 22 6 0.000000621 -0.000002963 -0.000002006 23 6 -0.000000160 0.000000969 0.000000556 24 6 0.000000164 -0.000000344 -0.000001551 25 6 -0.000000491 -0.000000302 0.000004907 26 6 0.000000472 -0.000001056 -0.000002106 27 6 -0.000000035 0.000001383 -0.000001182 28 6 0.000000026 -0.000000384 -0.000001980 29 6 -0.000000271 0.000002051 -0.000000863 30 6 -0.000000339 0.000001278 -0.000001434 31 6 -0.000000172 0.000002126 -0.000001082 32 1 0.000000364 -0.000001484 -0.000001767 33 1 0.000000294 -0.000001516 0.000001600 34 1 0.000000434 -0.000002535 0.000001047 35 1 -0.000000279 0.000001966 -0.000002395 36 1 -0.000000161 0.000001472 -0.000002724 37 1 0.000000089 0.000000631 -0.000004048 38 1 -0.000000493 0.000001501 0.000001914 39 1 -0.000000662 0.000002991 0.000000821 40 1 0.000000304 -0.000001600 0.000000055 41 1 -0.000000739 0.000003508 0.000000970 42 1 0.000000438 -0.000003130 0.000003432 43 1 0.000000870 -0.000003760 -0.000001993 44 1 -0.000000607 0.000001075 0.000006267 45 1 0.000000661 -0.000002372 -0.000002274 46 1 -0.000000333 0.000001967 -0.000000789 47 1 0.000000318 -0.000000985 -0.000002102 48 1 -0.000000674 0.000003382 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000081 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= 2.86D-11 DEPred=-8.18D-11 R=-3.50D-01 Trust test=-3.50D-01 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.18603086D-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: 0.56208 0.43792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63071 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91102 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 -0.00000 0.00000 -0.00000 0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 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D7 1.30088 -0.00000 0.00001 0.00000 0.00001 1.30089 D8 3.02897 -0.00000 -0.00001 -0.00000 -0.00002 3.02896 D9 0.01403 -0.00000 0.00000 -0.00000 -0.00000 0.01403 D10 -1.01987 -0.00000 -0.00002 -0.00000 -0.00002 -1.01989 D11 1.05746 -0.00000 -0.00002 -0.00000 -0.00002 1.05744 D12 3.12683 -0.00000 -0.00001 -0.00000 -0.00002 3.12681 D13 1.96649 -0.00000 -0.00003 -0.00001 -0.00004 1.96645 D14 -2.23936 -0.00000 -0.00003 -0.00001 -0.00004 -2.23940 D15 -0.17000 -0.00000 -0.00003 -0.00000 -0.00004 -0.17003 D16 -0.01984 0.00000 -0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01908 0.00000 0.00001 0.00000 0.00002 -3.01907 D19 0.12968 0.00000 0.00001 0.00000 0.00002 0.12970 D20 -0.00439 0.00000 -0.00000 0.00000 0.00000 -0.00439 D21 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 -0.00000 -0.00000 0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D25 3.13230 -0.00000 -0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 -0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 -0.00001 0.00000 -0.00000 -0.92873 D31 1.22459 -0.00000 -0.00001 0.00000 -0.00000 1.22458 D32 -3.00908 -0.00000 -0.00001 0.00000 -0.00000 -3.00909 D33 -2.99481 -0.00000 -0.00001 0.00000 -0.00001 -2.99481 D34 -0.84149 -0.00000 -0.00001 0.00000 -0.00001 -0.84150 D35 1.20802 -0.00000 -0.00001 0.00000 -0.00001 1.20802 D36 1.16521 0.00000 -0.00001 0.00000 -0.00000 1.16521 D37 -2.96466 -0.00000 -0.00001 0.00000 -0.00000 -2.96466 D38 -0.91514 0.00000 -0.00001 0.00000 -0.00000 -0.91515 D39 1.29056 0.00000 -0.00000 0.00000 -0.00000 1.29056 D40 -0.78986 -0.00000 -0.00000 0.00000 -0.00000 -0.78986 D41 -2.90113 -0.00000 -0.00000 0.00000 -0.00000 -2.90113 D42 -2.94487 0.00000 -0.00000 0.00000 -0.00000 -2.94487 D43 1.25789 -0.00000 -0.00000 0.00000 -0.00000 1.25788 D44 -0.85338 -0.00000 -0.00000 0.00000 -0.00000 -0.85338 D45 -0.83209 0.00000 -0.00000 0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 -0.00000 0.00000 -0.00000 -2.91251 D47 1.25941 -0.00000 -0.00000 0.00000 -0.00000 1.25941 D48 -3.04262 -0.00000 -0.00000 0.00000 -0.00000 -3.04262 D49 0.10023 -0.00000 -0.00001 -0.00000 -0.00001 0.10022 D50 1.18225 -0.00000 -0.00000 -0.00000 -0.00000 1.18225 D51 -1.95808 -0.00000 -0.00001 -0.00000 -0.00001 -1.95809 D52 -0.93656 0.00000 -0.00000 -0.00000 -0.00000 -0.93656 D53 2.20629 0.00000 -0.00001 -0.00000 -0.00001 2.20628 D54 1.10613 0.00000 -0.00000 0.00000 0.00000 1.10613 D55 -0.99501 0.00000 -0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 0.00000 -0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 -0.00000 -0.00000 0.00000 0.00000 -1.06298 D58 3.11906 -0.00000 -0.00000 0.00000 0.00000 3.11906 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D61 1.05321 0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03913 0.00000 0.00000 0.00000 0.00000 -1.03913 D63 1.86191 0.00000 -0.00000 0.00000 0.00000 1.86191 D64 -1.28298 0.00000 -0.00000 0.00000 0.00000 -1.28298 D65 -2.25666 -0.00000 -0.00000 0.00000 0.00000 -2.25666 D66 0.88163 0.00000 -0.00000 0.00000 0.00000 0.88163 D67 -0.17298 -0.00000 -0.00000 0.00000 0.00000 -0.17297 D68 2.96531 0.00000 -0.00000 0.00000 0.00000 2.96532 D69 0.00761 -0.00000 -0.00000 -0.00000 -0.00000 0.00761 D70 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D74 0.00765 -0.00000 0.00000 -0.00000 0.00000 0.00765 D75 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D76 -3.13275 -0.00000 -0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 -0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 0.00000 -0.00000 0.00000 -0.00000 -0.00400 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 0.00000 0.00000 -0.00000 0.00000 -3.13696 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 -0.00000 -0.00000 0.00000 -0.00000 -3.12663 D87 3.13889 -0.00000 0.00000 -0.00000 0.00000 3.13890 D88 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95705 -0.00000 -0.00005 0.00000 -0.00004 -2.95709 D90 0.18462 -0.00000 -0.00005 0.00000 -0.00004 0.18457 D91 0.19271 -0.00000 -0.00005 0.00000 -0.00005 0.19267 D92 -2.94881 -0.00000 -0.00005 0.00000 -0.00004 -2.94886 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 -0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 0.00000 -0.00000 0.02110 D103 0.00805 -0.00000 -0.00000 0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 -0.00000 0.00000 -0.00635 D108 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 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 0.000027 0.000004 NO Predicted change in Energy=-4.373981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757808 -1.550705 2.613046 2 9 0 -3.555454 -0.924275 1.740456 3 9 0 -6.938804 -0.986711 -1.491122 4 8 0 -0.783508 0.306806 -1.221881 5 7 0 -2.203778 2.004648 0.784476 6 7 0 1.569204 -1.036962 0.238663 7 7 0 -1.994677 2.742594 -0.325326 8 7 0 -3.829711 3.466302 0.764818 9 7 0 8.696820 0.780415 -1.731131 10 6 0 -1.506664 -0.179501 -0.116723 11 6 0 -0.867568 -1.537873 0.290941 12 6 0 -1.387730 0.834060 1.046894 13 6 0 -2.976278 -0.397515 -0.489790 14 6 0 -0.783454 -2.491132 -0.903814 15 6 0 0.498718 -1.349547 0.899587 16 6 0 -3.934628 -0.764326 0.453201 17 6 0 -3.420333 -0.237598 -1.803043 18 6 0 2.669095 -0.932664 1.066649 19 6 0 -5.270064 -0.968421 0.152998 20 6 0 -4.752106 -0.433376 -2.158057 21 6 0 -3.306589 2.438593 1.412938 22 6 0 2.416186 -1.173740 2.389662 23 6 0 -5.651868 -0.795518 -1.168824 24 6 0 3.973881 -0.574164 0.479469 25 6 0 -2.993500 3.608018 -0.292593 26 6 0 5.158061 -0.666394 1.223132 27 6 0 4.034254 -0.131996 -0.848402 28 6 0 6.375315 -0.316857 0.660584 29 6 0 5.247064 0.218549 -1.422323 30 6 0 6.420956 0.127792 -0.666380 31 6 0 7.681617 0.489280 -1.256084 32 1 0 -1.519501 -1.969446 1.057597 33 1 0 -0.343397 1.144270 1.131716 34 1 0 -1.718773 0.407358 1.993558 35 1 0 -0.125089 -2.073244 -1.666104 36 1 0 -1.773497 -2.650972 -1.336813 37 1 0 -0.383536 -3.455387 -0.583222 38 1 0 -1.026495 1.241684 -1.341736 39 1 0 -2.695118 0.039246 -2.559147 40 1 0 -5.980298 -1.248881 0.920529 41 1 0 -5.093711 -0.310250 -3.178584 42 1 0 -3.674633 1.985541 2.323020 43 1 0 3.095476 -1.143391 3.228635 44 1 0 -3.115068 4.364795 -1.054170 45 1 0 5.135330 -1.024956 2.246395 46 1 0 3.117388 -0.064820 -1.421909 47 1 0 7.289527 -0.391427 1.238449 48 1 0 5.290731 0.562911 -2.449457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445004 0.000000 3 F 8.740716 4.679108 0.000000 4 O 4.531297 4.239656 6.295503 0.000000 5 N 4.975459 3.364449 6.045415 2.987525 0.000000 6 N 2.561247 5.341367 8.682217 3.078011 4.876956 7 N 5.885798 4.488809 6.301682 2.864229 1.349055 8 N 7.044972 4.506023 5.880905 4.817545 2.186429 9 N 9.345261 12.848194 15.736997 9.505801 11.253891 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114856 6.351334 2.387160 3.818179 12 C 3.569771 2.876073 6.369549 2.406329 1.450888 13 C 4.990073 2.363666 4.129338 2.416664 2.826817 14 C 3.953251 4.138985 6.363690 2.815959 5.007962 15 C 1.744572 4.162239 7.820734 2.981314 4.308987 16 C 5.225158 1.351436 3.585376 3.725961 3.282195 17 C 6.219561 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260919 9.942678 4.323669 5.696694 19 C 6.536523 2.337062 2.342682 4.862683 4.317408 20 C 7.373669 4.107476 2.352155 4.144160 4.593085 21 C 5.820144 3.387931 5.775748 4.225249 1.341441 22 C 1.715290 6.012004 10.129724 5.047107 5.832910 23 C 7.480427 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642222 11.096852 5.128689 6.701252 25 C 7.009099 4.999076 6.173608 4.079908 2.086751 26 C 4.698521 8.732667 12.401771 6.498265 7.843696 27 C 4.972872 8.058136 11.025046 4.852098 6.792981 28 C 6.073786 10.007760 13.503493 7.428417 8.888509 29 C 6.290300 9.423033 12.245521 6.034547 7.973404 30 C 6.755978 10.316418 13.431513 7.228065 8.945033 31 C 8.189679 11.715339 14.696616 8.467160 10.206923 32 H 2.789426 2.388260 6.068821 3.304396 4.041814 33 H 3.266478 3.868689 7.410786 2.536624 2.078904 34 H 3.217332 2.282697 6.429242 3.350205 2.061176 35 H 4.400417 4.969123 6.902021 2.509081 5.191868 36 H 4.818659 3.953029 5.428994 3.121176 5.134180 37 H 3.891864 4.676225 7.063298 3.836921 5.915731 38 H 5.159600 4.537281 6.320084 0.973348 2.547329 39 H 6.418895 4.489447 4.494679 2.348217 3.909480 40 H 6.953976 2.580216 2.608357 5.832385 4.986589 41 H 8.325981 5.190396 2.590270 4.773604 5.423680 42 H 5.677648 2.969952 5.834104 4.872687 2.128590 43 H 2.451438 6.818912 11.089970 6.079200 6.630698 44 H 7.964972 5.998177 6.591700 4.683116 3.127516 45 H 4.424200 8.706081 12.639431 6.988216 8.073303 46 H 4.904726 7.434114 10.098598 3.923660 6.120919 47 H 6.774717 10.869662 14.500011 8.468449 9.801536 48 H 7.116438 9.900610 12.364517 6.202331 8.288823 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960590 13.052115 0.000000 10 C 3.212865 2.969901 4.411977 10.374913 0.000000 11 C 2.488273 4.469067 5.834433 10.046927 1.555573 12 C 3.591298 2.427730 3.601601 10.460327 1.547726 13 C 4.647681 3.294066 4.151080 11.797867 1.531821 14 C 2.992468 5.403110 6.896016 10.062955 2.546799 15 C 1.296329 4.946014 6.476562 8.869402 2.534452 16 C 5.514755 4.082647 4.243386 12.911661 2.561610 17 C 5.450048 3.619073 4.525525 12.160054 2.551310 18 C 1.380651 6.098843 7.853437 6.862629 4.405063 19 C 6.840148 4.972785 4.702734 14.201486 3.854650 20 C 6.787307 4.587930 4.959989 13.510335 3.842446 21 C 6.101783 2.198885 1.322839 12.518648 3.526190 22 C 2.315790 6.493423 7.948668 7.761831 4.760170 23 C 7.360924 5.157982 5.022184 14.445920 4.320777 24 C 2.460619 6.875483 8.792203 5.387743 5.526986 25 C 6.532713 1.321998 1.355526 12.113146 4.072704 26 C 3.739839 8.073449 9.902993 4.831535 6.815485 27 C 2.842032 6.699618 8.797282 4.832310 5.589220 28 C 4.878040 8.965993 10.884196 3.509087 7.921406 29 C 4.226327 7.747065 9.885309 3.508827 6.890274 30 C 5.071022 8.819092 10.875208 2.595990 7.952592 31 C 6.474974 9.978697 12.060571 1.158044 9.282775 32 H 3.328705 4.933720 5.913556 10.941295 2.140817 33 H 3.035352 2.721091 4.204857 9.489668 2.159667 34 H 3.997062 3.302526 3.914460 11.067838 2.200609 35 H 2.751844 5.337166 7.093671 9.272199 2.809909 36 H 4.032469 5.492047 6.787187 11.025309 2.769113 37 H 3.215194 6.409154 7.848765 10.085265 3.494348 38 H 3.798361 2.055041 4.152651 9.742035 1.936747 39 H 5.212524 3.576124 4.907214 11.446011 2.725015 40 H 7.583194 5.776609 5.184807 15.052147 4.715175 41 H 7.523305 5.202398 5.604502 13.909112 4.717944 42 H 6.401398 3.226317 2.155155 13.074453 3.916612 43 H 3.358685 7.324014 8.676282 7.724983 5.770632 44 H 7.265866 2.101910 2.150981 12.362312 4.910845 45 H 4.092479 8.464348 10.135997 5.635981 7.100366 46 H 2.469704 5.934415 8.093997 5.651557 4.806092 47 H 5.842806 9.922899 11.778957 3.488852 8.902492 48 H 4.861620 7.895576 10.096717 3.487799 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840996 4.494030 17 C 3.548534 3.660883 1.395490 3.583317 4.888722 18 C 3.670965 4.424877 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854398 5.829366 20 C 4.723043 4.816340 2.436794 4.643025 6.144893 21 C 4.797915 2.527951 3.431179 6.002978 5.393876 22 C 3.914111 4.506003 6.162178 4.777050 2.434731 23 C 5.056831 5.074230 2.788956 5.162054 6.512679 24 C 4.940031 5.572427 7.019643 5.312295 3.585314 25 C 5.598240 3.473840 4.010421 6.515945 6.180156 26 C 6.159274 6.717872 8.317083 6.569259 4.720260 27 C 5.225174 5.824373 7.024718 5.364597 4.127700 28 C 7.354378 7.857399 9.422429 7.643480 5.971429 29 C 6.588552 7.106081 8.298946 6.631619 5.513346 30 C 7.537472 8.025566 9.413562 7.669333 6.301404 31 C 8.921390 9.363527 10.722143 8.981335 7.721544 32 H 1.095004 2.806622 2.643403 2.158948 2.117179 33 H 2.859292 1.092729 3.455205 4.189652 2.642379 34 H 2.721650 1.089879 2.897612 4.203669 3.033274 35 H 2.160537 4.172174 3.510137 1.090486 2.737817 36 H 2.170087 4.239850 2.691133 1.092347 3.443567 37 H 2.162246 4.697344 4.010190 1.092017 2.722436 38 H 3.227512 2.449939 2.685971 3.766267 3.750238 39 H 3.735002 3.917209 2.133553 3.577345 4.908378 40 H 5.159449 5.044432 3.426071 5.646115 6.479832 41 H 5.604011 5.735713 3.423558 5.339395 6.999063 42 H 4.942005 2.860827 3.752140 6.229926 5.528638 43 H 4.948876 5.363715 7.158855 5.825773 3.494297 44 H 6.457714 4.456933 4.797643 7.243119 7.037778 45 H 6.334167 6.888037 8.583623 6.863344 4.839155 46 H 4.580788 5.215273 6.173516 4.622985 3.727909 47 H 8.291580 8.765460 10.410264 8.612263 6.866433 48 H 7.060291 7.543198 8.550213 6.972224 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383896 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402090 4.185388 6.869795 4.129216 4.805178 22 C 6.652092 7.247074 1.368373 8.007700 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745808 1.475049 9.258107 9.116974 25 C 4.534239 4.153603 7.384464 5.130798 4.785971 26 C 9.125754 9.106615 2.508055 10.487240 10.473688 27 C 8.099203 7.516206 2.484381 9.395357 8.888540 28 C 10.321733 10.101013 3.778912 11.674633 11.479452 29 C 9.422691 8.687738 3.763801 10.700492 10.047373 30 C 10.454065 9.913450 4.266664 11.770855 11.286156 31 C 11.808062 11.139157 5.704594 13.109403 12.500492 32 H 2.765945 3.846521 4.315013 3.985860 4.811412 33 H 4.123113 4.471007 3.659645 5.449165 5.722612 34 H 2.942033 4.210161 4.680620 4.229906 5.209976 35 H 4.551627 3.774517 4.071403 5.567813 4.933606 36 H 3.381430 2.958684 5.335339 4.156500 3.803194 37 H 4.574521 4.589582 4.290078 5.532195 5.540492 38 H 3.962716 2.851585 4.917875 5.012651 4.165619 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400547 1.083203 42 H 3.335504 4.693763 7.094877 3.997535 5.205013 43 H 7.567634 8.282150 2.213683 8.914730 9.544899 44 H 5.408487 4.672903 8.125115 5.877453 5.188536 45 H 9.249195 9.498276 2.735441 10.614035 10.840228 46 H 7.330504 6.551100 2.673395 8.581736 7.912439 47 H 11.257767 11.134425 4.655195 12.619606 12.511551 48 H 9.761876 8.771619 4.633866 10.983995 10.096339 21 22 23 24 25 21 C 0.000000 22 C 6.837623 0.000000 23 C 4.756606 8.826062 0.000000 24 C 7.934313 2.536680 9.768364 0.000000 25 C 2.091511 7.702233 5.217838 8.162789 0.000000 26 C 9.018164 3.022594 11.072159 1.401365 9.328235 27 C 8.099973 3.766754 9.714108 1.400856 7.980348 28 C 10.094445 4.404392 12.174933 2.421961 10.202347 29 C 9.280748 4.948087 10.948942 2.422024 8.981742 30 C 10.212174 5.203034 12.118500 2.791753 10.044087 31 C 11.474501 6.616787 13.395528 4.229700 11.163018 32 H 4.769776 4.230505 4.838546 5.697218 5.924846 33 H 3.245745 3.817184 6.102059 4.692264 3.888670 34 H 2.642763 4.444620 5.188142 5.971780 4.134687 35 H 6.321322 4.869951 5.694310 4.863361 6.510841 36 H 5.984578 5.798472 4.302638 6.375294 6.461715 37 H 6.875165 4.677863 5.930697 5.330840 7.535786 38 H 3.770895 5.622247 5.057091 5.622976 3.251053 39 H 4.680622 7.217165 3.372270 7.354251 4.238211 40 H 4.581338 8.524373 2.163054 9.986765 5.829417 41 H 5.641987 9.388798 2.141532 9.781218 5.300250 42 H 1.081185 6.861747 4.882286 8.273485 3.152428 43 H 7.557367 1.079922 9.796667 2.941689 8.488260 44 H 3.135850 8.551615 5.751289 8.774883 1.080504 45 H 9.162796 2.726978 11.317244 2.161991 9.694781 46 H 7.454591 4.031063 8.803286 2.146684 7.218591 47 H 10.968916 5.068210 13.169585 3.406310 11.139133 48 H 9.609901 5.890334 11.100713 3.406705 9.085880 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152499 8.075691 7.531515 8.391744 33 H 5.792487 4.971273 6.891876 6.215572 7.072684 34 H 7.002667 6.439329 8.235021 7.760591 8.567883 35 H 6.183735 4.662318 7.124158 5.845662 6.978160 36 H 7.651037 6.349312 8.708664 7.584837 8.678715 37 H 6.461478 5.534629 7.555098 6.775364 7.690723 38 H 6.961900 5.267026 7.824649 6.356953 7.560516 39 H 8.745055 6.945532 9.631523 8.025134 9.310919 40 H 11.157684 10.230728 12.393443 11.562698 12.577942 41 H 11.162472 9.422381 12.094537 10.502177 11.793669 42 H 9.287573 8.600513 10.443476 9.835982 10.691524 43 H 2.916133 4.304237 4.246810 5.302417 5.276919 44 H 9.947042 8.448448 10.720337 9.340886 10.442143 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398301 3.329256 0.000000 34 H 9.946568 2.562212 1.782545 0.000000 35 H 8.226743 3.061651 4.269409 4.699610 0.000000 36 H 9.963277 2.502437 4.747914 4.521918 1.777485 37 H 9.003324 2.488117 4.909122 4.831506 1.774753 38 H 8.740977 4.038715 2.567894 3.507069 3.450579 39 H 10.467910 4.300902 4.513772 4.670747 3.444588 40 H 13.942983 4.520699 6.127514 4.696288 6.453969 41 H 12.943889 5.785598 6.577218 6.217413 5.484793 42 H 12.000550 4.678442 3.636492 2.534679 6.707168 43 H 6.618989 5.166602 4.632096 5.206460 5.932548 44 H 11.472960 6.864984 4.778288 5.186482 7.124801 45 H 4.587357 6.825839 5.997042 7.006723 6.639169 46 H 4.600729 5.592522 4.467655 5.939429 3.821918 47 H 2.674336 8.951079 7.786609 9.075114 8.138886 48 H 2.673181 8.067931 6.701207 8.300465 6.074048 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801169 0.000000 39 H 3.095280 4.632510 2.390031 0.000000 40 H 4.975804 6.201103 5.988399 4.955787 0.000000 41 H 4.460372 6.230051 4.724908 2.501819 4.297649 42 H 6.205316 6.991514 4.582182 5.346313 4.212429 43 H 6.842734 5.655007 6.600570 8.272123 9.365263 44 H 7.148475 8.296886 3.768110 4.599096 6.604721 45 H 7.950799 6.661202 7.482008 9.248874 11.196663 46 H 5.533190 4.945283 4.345705 5.923628 9.468734 47 H 9.688959 8.460628 8.858929 10.691134 13.301299 48 H 7.840303 7.199088 6.449428 8.003751 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127975 0.000000 43 H 10.431172 7.512971 0.000000 44 H 5.503109 4.168857 9.340952 0.000000 45 H 11.600624 9.310447 2.267119 10.392893 0.000000 46 H 8.400494 8.022471 4.774030 7.655079 4.295394 47 H 13.147674 11.271161 4.702803 11.667620 2.461275 48 H 10.446563 10.255641 6.322289 9.330520 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731299074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 -0.000003146 -0.000001979 2 9 0.000000509 -0.000002423 -0.000000093 3 9 -0.000000299 0.000001270 0.000000612 4 8 -0.000000309 0.000001400 0.000000658 5 7 0.000000017 -0.000001107 0.000003229 6 7 0.000000265 -0.000000171 -0.000001522 7 7 -0.000000288 0.000000171 0.000003968 8 7 -0.000000035 -0.000001279 0.000005345 9 7 -0.000000542 0.000002735 -0.000001061 10 6 -0.000000033 0.000000012 0.000000221 11 6 0.000000136 -0.000000401 -0.000001604 12 6 0.000000205 -0.000001385 0.000001444 13 6 -0.000000097 0.000000320 0.000000344 14 6 -0.000000038 0.000001001 -0.000002741 15 6 0.000000285 -0.000001117 -0.000001613 16 6 0.000000153 -0.000000879 0.000000048 17 6 -0.000000395 0.000001910 0.000000693 18 6 0.000000331 -0.000001104 -0.000001655 19 6 0.000000122 -0.000000605 0.000000251 20 6 -0.000000515 0.000002245 0.000000726 21 6 0.000000173 -0.000001993 0.000003787 22 6 0.000000688 -0.000002766 -0.000002010 23 6 -0.000000243 0.000001004 0.000000541 24 6 0.000000181 -0.000000332 -0.000001560 25 6 -0.000000377 0.000000163 0.000005241 26 6 0.000000274 -0.000001122 -0.000002049 27 6 -0.000000194 0.000001319 -0.000001008 28 6 0.000000123 -0.000000448 -0.000001685 29 6 -0.000000540 0.000002126 -0.000000987 30 6 -0.000000287 0.000001258 -0.000001306 31 6 -0.000000060 0.000002173 -0.000001319 32 1 0.000000409 -0.000001434 -0.000001891 33 1 0.000000197 -0.000001444 0.000001600 34 1 0.000000456 -0.000002588 0.000001043 35 1 -0.000000257 0.000002007 -0.000002391 36 1 -0.000000136 0.000001478 -0.000002703 37 1 0.000000110 0.000000650 -0.000004024 38 1 -0.000000442 0.000001536 0.000001873 39 1 -0.000000640 0.000002912 0.000000822 40 1 0.000000316 -0.000001596 0.000000054 41 1 -0.000000763 0.000003478 0.000000979 42 1 0.000000435 -0.000003116 0.000003430 43 1 0.000000864 -0.000003740 -0.000002060 44 1 -0.000000597 0.000001040 0.000006207 45 1 0.000000653 -0.000002400 -0.000002412 46 1 -0.000000322 0.000001989 -0.000000739 47 1 0.000000373 -0.000001015 -0.000002175 48 1 -0.000000634 0.000003416 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001708 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 0.000000042 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= -3.09D-11 DEPred=-4.37D-11 R= 7.07D-01 Trust test= 7.07D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.69864544D-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: 0.55729 0.44271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64819 R41 2.64723 0.00000 -0.00000 0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92747 A22 1.89920 -0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 0.00000 2.06664 A61 2.08192 0.00000 -0.00000 0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 -0.00000 0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A73 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3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 0.000019 0.000004 NO Predicted change in Energy=-1.524093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550699 2.613050 2 9 0 -3.555455 -0.924268 1.740458 3 9 0 -6.938802 -0.986721 -1.491122 4 8 0 -0.783507 0.306803 -1.221880 5 7 0 -2.203779 2.004652 0.784470 6 7 0 1.569204 -1.036960 0.238666 7 7 0 -1.994676 2.742595 -0.325333 8 7 0 -3.829714 3.466302 0.764804 9 7 0 8.696819 0.780413 -1.731133 10 6 0 -1.506664 -0.179501 -0.116722 11 6 0 -0.867568 -1.537871 0.290947 12 6 0 -1.387731 0.834064 1.046892 13 6 0 -2.976278 -0.397516 -0.489789 14 6 0 -0.783455 -2.491135 -0.903805 15 6 0 0.498719 -1.349543 0.899591 16 6 0 -3.934628 -0.764325 0.453203 17 6 0 -3.420331 -0.237605 -1.803043 18 6 0 2.669096 -0.932661 1.066651 19 6 0 -5.270064 -0.968422 0.152999 20 6 0 -4.752103 -0.433385 -2.158058 21 6 0 -3.306593 2.438596 1.412929 22 6 0 2.416188 -1.173735 2.389665 23 6 0 -5.651867 -0.795524 -1.168824 24 6 0 3.973882 -0.574162 0.479470 25 6 0 -2.993500 3.608018 -0.292604 26 6 0 5.158066 -0.666427 1.223121 27 6 0 4.034249 -0.131960 -0.848390 28 6 0 6.375320 -0.316891 0.660573 29 6 0 5.247059 0.218585 -1.422311 30 6 0 6.420956 0.127793 -0.666380 31 6 0 7.681617 0.489280 -1.256085 32 1 0 -1.519500 -1.969442 1.057605 33 1 0 -0.343398 1.144275 1.131714 34 1 0 -1.718774 0.407365 1.993558 35 1 0 -0.125090 -2.073250 -1.666097 36 1 0 -1.773499 -2.650976 -1.336802 37 1 0 -0.383537 -3.455389 -0.583209 38 1 0 -1.026495 1.241681 -1.341739 39 1 0 -2.695116 0.039238 -2.559147 40 1 0 -5.980298 -1.248881 0.920530 41 1 0 -5.093708 -0.310263 -3.178585 42 1 0 -3.674638 1.985546 2.323010 43 1 0 3.095478 -1.143383 3.228637 44 1 0 -3.115068 4.364793 -1.054183 45 1 0 5.135338 -1.025018 2.246374 46 1 0 3.117380 -0.064757 -1.421888 47 1 0 7.289535 -0.391488 1.238428 48 1 0 5.290722 0.562974 -2.449436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445007 0.000000 3 F 8.740717 4.679108 0.000000 4 O 4.531298 4.239656 6.295503 0.000000 5 N 4.975462 3.364448 6.045418 2.987525 0.000000 6 N 2.561247 5.341368 8.682215 3.078010 4.876956 7 N 5.885800 4.488810 6.301686 2.864230 1.349055 8 N 7.044976 4.506021 5.880905 4.817544 2.186429 9 N 9.345260 12.848195 15.736996 9.505800 11.253891 10 C 3.802588 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114857 6.351333 2.387160 3.818179 12 C 3.569774 2.876073 6.369550 2.406329 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138984 6.363687 2.815960 5.007963 15 C 1.744572 4.162240 7.820733 2.981313 4.308987 16 C 5.225160 1.351436 3.585376 3.725961 3.282196 17 C 6.219562 3.611948 3.610832 2.754446 3.633585 18 C 2.535022 6.260920 9.942677 4.323669 5.696696 19 C 6.536525 2.337062 2.342682 4.862683 4.317410 20 C 7.373669 4.107476 2.352155 4.144160 4.593088 21 C 5.820148 3.387929 5.775747 4.225248 1.341441 22 C 1.715290 6.012007 10.129724 5.047108 5.832914 23 C 7.480429 3.588236 1.340386 4.991880 4.852387 24 C 3.981069 7.642224 11.096851 5.128688 6.701253 25 C 7.009102 4.999075 6.173612 4.079907 2.086752 26 C 4.698521 8.732673 12.401771 6.498269 7.843713 27 C 4.972871 8.058132 11.025043 4.852090 6.792962 28 C 6.073786 10.007765 13.503493 7.428421 8.888524 29 C 6.290299 9.423029 12.245518 6.034541 7.973388 30 C 6.755977 10.316418 13.431511 7.228065 8.945033 31 C 8.189678 11.715340 14.696615 8.467160 10.206923 32 H 2.789425 2.388261 6.068821 3.304396 4.041814 33 H 3.266481 3.868688 7.410787 2.536624 2.078905 34 H 3.217336 2.282697 6.429243 3.350206 2.061176 35 H 4.400417 4.969122 6.902017 2.509082 5.191869 36 H 4.818658 3.953026 5.428989 3.121178 5.134181 37 H 3.891862 4.676224 7.063295 3.836922 5.915731 38 H 5.159602 4.537281 6.320084 0.973348 2.547330 39 H 6.418896 4.489447 4.494679 2.348217 3.909482 40 H 6.953979 2.580217 2.608357 5.832385 4.986590 41 H 8.325982 5.190396 2.590270 4.773604 5.423682 42 H 5.677653 2.969948 5.834101 4.872686 2.128590 43 H 2.451438 6.818915 11.089971 6.079200 6.630701 44 H 7.964975 5.998177 6.591704 4.683116 3.127517 45 H 4.424201 8.706090 12.639431 6.988224 8.073333 46 H 4.904724 7.434105 10.098594 3.923644 6.120883 47 H 6.774717 10.869669 14.500012 8.468456 9.801560 48 H 7.116437 9.900604 12.364513 6.202320 8.288796 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614845 10.960589 13.052116 0.000000 10 C 3.212864 2.969902 4.411976 10.374913 0.000000 11 C 2.488273 4.469068 5.834432 10.046927 1.555573 12 C 3.591298 2.427731 3.601601 10.460328 1.547726 13 C 4.647681 3.294068 4.151078 11.797866 1.531821 14 C 2.992469 5.403112 6.896014 10.062957 2.546799 15 C 1.296329 4.946014 6.476563 8.869402 2.534453 16 C 5.514755 4.082649 4.243384 12.911662 2.561610 17 C 5.450046 3.619076 4.525524 12.160052 2.551309 18 C 1.380651 6.098844 7.853440 6.862628 4.405064 19 C 6.840148 4.972788 4.702732 14.201486 3.854650 20 C 6.787305 4.587934 4.959989 13.510333 3.842446 21 C 6.101784 2.198885 1.322839 12.518650 3.526188 22 C 2.315790 6.493425 7.948673 7.761830 4.760172 23 C 7.360923 5.157986 5.022183 14.445919 4.320777 24 C 2.460619 6.875483 8.792205 5.387743 5.526986 25 C 6.532713 1.321998 1.355526 12.113145 4.072704 26 C 3.739836 8.073466 9.903015 4.831536 6.815490 27 C 2.842035 6.699596 8.797261 4.832310 5.589214 28 C 4.878038 8.966008 10.884215 3.509087 7.921410 29 C 4.226329 7.747046 9.885290 3.508827 6.890269 30 C 5.071021 8.819091 10.875209 2.595990 7.952591 31 C 6.474974 9.978696 12.060572 1.158044 9.282775 32 H 3.328705 4.933721 5.913555 10.941295 2.140817 33 H 3.035352 2.721090 4.204858 9.489669 2.159667 34 H 3.997063 3.302526 3.914460 11.067839 2.200609 35 H 2.751845 5.337168 7.093670 9.272201 2.809910 36 H 4.032470 5.492049 6.787184 11.025312 2.769113 37 H 3.215195 6.409156 7.848763 10.085268 3.494348 38 H 3.798360 2.055042 4.152650 9.742035 1.936747 39 H 5.212522 3.576127 4.907213 11.446010 2.725015 40 H 7.583194 5.776612 5.184806 15.052147 4.715175 41 H 7.523303 5.202403 5.604502 13.909110 4.717944 42 H 6.401399 3.226317 2.155155 13.074455 3.916610 43 H 3.358685 7.324015 8.676287 7.724981 5.770633 44 H 7.265865 2.101910 2.150981 12.362310 4.910846 45 H 4.092475 8.464378 10.136034 5.635982 7.100374 46 H 2.469710 5.934372 8.093956 5.651557 4.806080 47 H 5.842803 9.922923 11.778989 3.488852 8.902499 48 H 4.861623 7.895542 10.096683 3.487799 7.224768 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840994 4.494030 17 C 3.548533 3.660884 1.395490 3.583315 4.888721 18 C 3.670965 4.424879 5.880402 4.269853 2.216357 19 C 4.441315 4.372701 2.449605 4.854395 5.829366 20 C 4.723042 4.816341 2.436794 4.643022 6.144892 21 C 4.797914 2.527951 3.431177 6.002976 5.393877 22 C 3.914110 4.506006 6.162179 4.777049 2.434731 23 C 5.056830 5.074230 2.788956 5.162051 6.512679 24 C 4.940031 5.572429 7.019642 5.312296 3.585314 25 C 5.598240 3.473840 4.010422 6.515945 6.180157 26 C 6.159271 6.717886 8.317086 6.569250 4.720258 27 C 5.225177 5.824360 7.024713 5.364610 4.127702 28 C 7.354376 7.857411 9.422431 7.643472 5.971428 29 C 6.588554 7.106069 8.298942 6.631631 5.513347 30 C 7.537472 8.025566 9.413561 7.669335 6.301404 31 C 8.921390 9.363528 10.722142 8.981337 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859292 1.092729 3.455205 4.189653 2.642380 34 H 2.721650 1.089879 2.897613 4.203669 3.033276 35 H 2.160537 4.172175 3.510136 1.090486 2.737817 36 H 2.170087 4.239849 2.691132 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722436 38 H 3.227512 2.449940 2.685971 3.766268 3.750238 39 H 3.735002 3.917209 2.133553 3.577344 4.908377 40 H 5.159448 5.044433 3.426071 5.646112 6.479833 41 H 5.604010 5.735714 3.423558 5.339392 6.999062 42 H 4.942003 2.860827 3.752137 6.229923 5.528639 43 H 4.948876 5.363718 7.158857 5.825773 3.494297 44 H 6.457714 4.456934 4.797644 7.243120 7.037779 45 H 6.334161 6.888061 8.583628 6.863326 4.839151 46 H 4.580794 5.215245 6.173508 4.623011 3.727912 47 H 8.291577 8.765479 10.410268 8.612250 6.866431 48 H 7.060296 7.543178 8.550207 6.972244 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383896 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402088 4.185387 6.869799 4.129215 4.805177 22 C 6.652094 7.247075 1.368373 8.007702 8.521402 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910839 7.745807 1.475049 9.258108 9.116972 25 C 4.534240 4.153604 7.384466 5.130800 4.785974 26 C 9.125757 9.106616 2.508054 10.487243 10.473688 27 C 8.099199 7.516202 2.484380 9.395354 8.888536 28 C 10.321736 10.101014 3.778911 11.674635 11.479451 29 C 9.422688 8.687734 3.763800 10.700489 10.047370 30 C 10.454064 9.913448 4.266663 11.770855 11.286155 31 C 11.808062 11.139155 5.704593 13.109403 12.500491 32 H 2.765945 3.846521 4.315012 3.985860 4.811412 33 H 4.123113 4.471008 3.659647 5.449166 5.722612 34 H 2.942033 4.210162 4.680622 4.229906 5.209977 35 H 4.551625 3.774514 4.071403 5.567810 4.933602 36 H 3.381427 2.958682 5.335339 4.156496 3.803190 37 H 4.574519 4.589580 4.290077 5.532192 5.540490 38 H 3.962715 2.851585 4.917876 5.012651 4.165619 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335500 4.693761 7.094881 3.997531 5.205010 43 H 7.567636 8.282150 2.213682 8.914733 9.544900 44 H 5.408488 4.672906 8.125116 5.877455 5.188540 45 H 9.249201 9.498278 2.735440 10.614039 10.840229 46 H 7.330496 6.551093 2.673395 8.581730 7.912433 47 H 11.257772 11.134427 4.655195 12.619609 12.511552 48 H 9.761871 8.771613 4.633866 10.983990 10.096335 21 22 23 24 25 21 C 0.000000 22 C 6.837628 0.000000 23 C 4.756605 8.826063 0.000000 24 C 7.934315 2.536680 9.768363 0.000000 25 C 2.091511 7.702236 5.217841 8.162790 0.000000 26 C 9.018184 3.022595 11.072160 1.401364 9.328255 27 C 8.099955 3.766751 9.714105 1.400856 7.980325 28 C 10.094463 4.404392 12.174934 2.421961 10.202365 29 C 9.280732 4.948085 10.948939 2.422024 8.981721 30 C 10.212176 5.203033 12.118499 2.791753 10.044086 31 C 11.474503 6.616786 13.395527 4.229700 11.163017 32 H 4.769774 4.230505 4.838546 5.697218 5.924846 33 H 3.245746 3.817187 6.102060 4.692265 3.888670 34 H 2.642763 4.444624 5.188143 5.971782 4.134688 35 H 6.321321 4.869950 5.694306 4.863362 6.510842 36 H 5.984575 5.798471 4.302634 6.375295 6.461715 37 H 6.875164 4.677861 5.930693 5.330840 7.535787 38 H 3.770894 5.622248 5.057091 5.622976 3.251053 39 H 4.680621 7.217165 3.372270 7.354249 4.238213 40 H 4.581336 8.524376 2.163054 9.986765 5.829419 41 H 5.641986 9.388797 2.141532 9.781216 5.300254 42 H 1.081185 6.861753 4.882283 8.273488 3.152428 43 H 7.557373 1.079922 9.796669 2.941687 8.488263 44 H 3.135850 8.551617 5.751293 8.774883 1.080504 45 H 9.162830 2.726982 11.317246 2.161991 9.694816 46 H 7.454555 4.031059 8.803281 2.146684 7.218546 47 H 10.968945 5.068212 13.169586 3.406310 11.139162 48 H 9.609872 5.890331 11.100709 3.406705 9.085843 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805522 6.152502 8.075688 7.531518 8.391744 33 H 5.792504 4.971256 6.891891 6.215558 7.072684 34 H 7.002680 6.439317 8.235032 7.760581 8.567884 35 H 6.183726 4.662333 7.124150 5.845675 6.978162 36 H 7.651028 6.349324 8.708657 7.584848 8.678716 37 H 6.461463 5.534648 7.555085 6.775381 7.690724 38 H 6.961909 5.267012 7.824658 6.356941 7.560515 39 H 8.745055 6.945527 9.631523 8.025129 9.310917 40 H 11.157687 10.230726 12.393446 11.562695 12.577942 41 H 11.162470 9.422377 12.094535 10.502173 11.793666 42 H 9.287593 8.600497 10.443495 9.835968 10.691526 43 H 2.916136 4.304232 4.246811 5.302412 5.276916 44 H 9.947062 8.448424 10.720355 9.340863 10.442141 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398302 3.329255 0.000000 34 H 9.946569 2.562211 1.782545 0.000000 35 H 8.226746 3.061651 4.269410 4.699611 0.000000 36 H 9.963280 2.502437 4.747914 4.521918 1.777485 37 H 9.003326 2.488116 4.909122 4.831506 1.774753 38 H 8.740976 4.038715 2.567894 3.507070 3.450580 39 H 10.467908 4.300903 4.513773 4.670748 3.444586 40 H 13.942984 4.520699 6.127514 4.696289 6.453967 41 H 12.943887 5.785598 6.577218 6.217413 5.484789 42 H 12.000553 4.678439 3.636493 2.534679 6.707166 43 H 6.618986 5.166602 4.632098 5.206464 5.932548 44 H 11.472958 6.864985 4.778288 5.186482 7.124802 45 H 4.587358 6.825832 5.997070 7.006746 6.639151 46 H 4.600729 5.592528 4.467620 5.939407 3.821949 47 H 2.674336 8.951075 7.786632 9.075132 8.138873 48 H 2.673181 8.067936 6.701183 8.300448 6.074069 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963688 4.801170 0.000000 39 H 3.095280 4.632509 2.390031 0.000000 40 H 4.975800 6.201101 5.988399 4.955788 0.000000 41 H 4.460369 6.230048 4.724908 2.501819 4.297649 42 H 6.205312 6.991511 4.582181 5.346311 4.212426 43 H 6.842734 5.655006 6.600571 8.272123 9.365266 44 H 7.148476 8.296886 3.768110 4.599099 6.604723 45 H 7.950781 6.661173 7.482024 9.248875 11.196667 46 H 5.533214 4.945320 4.345677 5.923620 9.468729 47 H 9.688946 8.460608 8.858943 10.691135 13.301303 48 H 7.840322 7.199115 6.449408 8.003746 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127972 0.000000 43 H 10.431172 7.512978 0.000000 44 H 5.503113 4.168857 9.340955 0.000000 45 H 11.600623 9.310481 2.267130 10.392928 0.000000 46 H 8.400489 8.022438 4.774023 7.655033 4.295394 47 H 13.147674 11.271190 4.702807 11.667649 2.461276 48 H 10.446559 10.255615 6.322283 9.330480 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730720832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1486 400. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000718 -0.000003141 -0.000002099 2 9 0.000000470 -0.000002418 -0.000000202 3 9 -0.000000335 0.000001281 0.000000608 4 8 -0.000000318 0.000001433 0.000000650 5 7 0.000000001 -0.000001171 0.000002993 6 7 -0.000000067 -0.000000207 -0.000001474 7 7 -0.000000136 0.000000290 0.000003993 8 7 -0.000000056 -0.000001205 0.000005253 9 7 -0.000000547 0.000002760 -0.000001049 10 6 -0.000000005 -0.000000017 0.000000344 11 6 0.000000189 -0.000000346 -0.000001495 12 6 0.000000231 -0.000001382 0.000001471 13 6 -0.000000202 0.000000347 0.000000276 14 6 -0.000000032 0.000000962 -0.000002770 15 6 0.000000463 -0.000001072 -0.000001703 16 6 0.000000214 -0.000000894 0.000000220 17 6 -0.000000393 0.000001920 0.000000699 18 6 0.000000203 -0.000001106 -0.000001752 19 6 0.000000128 -0.000000601 0.000000214 20 6 -0.000000540 0.000002249 0.000000743 21 6 0.000000205 -0.000002035 0.000003946 22 6 0.000000733 -0.000002844 -0.000001746 23 6 -0.000000186 0.000000990 0.000000523 24 6 0.000000204 -0.000000323 -0.000001595 25 6 -0.000000428 0.000000003 0.000005289 26 6 0.000000510 -0.000001105 -0.000001948 27 6 -0.000000218 0.000001346 -0.000001208 28 6 0.000000133 -0.000000316 -0.000001947 29 6 -0.000000207 0.000002080 -0.000000806 30 6 -0.000000111 0.000001314 -0.000001370 31 6 -0.000000437 0.000002035 -0.000001179 32 1 0.000000398 -0.000001421 -0.000001923 33 1 0.000000166 -0.000001421 0.000001603 34 1 0.000000456 -0.000002588 0.000000989 35 1 -0.000000256 0.000002012 -0.000002387 36 1 -0.000000130 0.000001471 -0.000002705 37 1 0.000000108 0.000000673 -0.000004033 38 1 -0.000000417 0.000001558 0.000001869 39 1 -0.000000632 0.000002906 0.000000836 40 1 0.000000320 -0.000001600 0.000000067 41 1 -0.000000771 0.000003489 0.000000978 42 1 0.000000366 -0.000003149 0.000003450 43 1 0.000000908 -0.000003732 -0.000002045 44 1 -0.000000587 0.000001025 0.000006217 45 1 0.000000613 -0.000002369 -0.000002383 46 1 -0.000000364 0.000001938 -0.000000736 47 1 0.000000312 -0.000000980 -0.000002163 48 1 -0.000000674 0.000003363 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001707 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 0.000000039 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= -1.77D-11 DEPred=-1.52D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.00531306D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92747 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0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.317298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550717 2.613047 2 9 0 -3.555455 -0.924288 1.740454 3 9 0 -6.938803 -0.986696 -1.491126 4 8 0 -0.783504 0.306806 -1.221873 5 7 0 -2.203776 2.004647 0.784482 6 7 0 1.569203 -1.036963 0.238666 7 7 0 -1.994657 2.742601 -0.325312 8 7 0 -3.829717 3.466290 0.764802 9 7 0 8.696813 0.780425 -1.731140 10 6 0 -1.506663 -0.179502 -0.116717 11 6 0 -0.867568 -1.537875 0.290945 12 6 0 -1.387731 0.834057 1.046902 13 6 0 -2.976277 -0.397513 -0.489788 14 6 0 -0.783457 -2.491134 -0.903810 15 6 0 0.498719 -1.349552 0.899590 16 6 0 -3.934628 -0.764330 0.453200 17 6 0 -3.420330 -0.237586 -1.803040 18 6 0 2.669096 -0.932668 1.066649 19 6 0 -5.270064 -0.968421 0.152994 20 6 0 -4.752103 -0.433359 -2.158057 21 6 0 -3.306602 2.438580 1.412925 22 6 0 2.416189 -1.173751 2.389662 23 6 0 -5.651867 -0.795507 -1.168827 24 6 0 3.973881 -0.574165 0.479467 25 6 0 -2.993487 3.608018 -0.292592 26 6 0 5.158059 -0.666370 1.223136 27 6 0 4.034254 -0.132020 -0.848411 28 6 0 6.375312 -0.316831 0.660586 29 6 0 5.247062 0.218527 -1.422334 30 6 0 6.420953 0.127796 -0.666385 31 6 0 7.681612 0.489287 -1.256091 32 1 0 -1.519501 -1.969448 1.057602 33 1 0 -0.343398 1.144264 1.131730 34 1 0 -1.718780 0.407353 1.993563 35 1 0 -0.125091 -2.073247 -1.666100 36 1 0 -1.773501 -2.650972 -1.336809 37 1 0 -0.383542 -3.455391 -0.583219 38 1 0 -1.026486 1.241687 -1.341724 39 1 0 -2.695114 0.039264 -2.559141 40 1 0 -5.980299 -1.248886 0.920523 41 1 0 -5.093708 -0.310224 -3.178582 42 1 0 -3.674661 1.985520 2.322997 43 1 0 3.095481 -1.143409 3.228634 44 1 0 -3.115046 4.364799 -1.054166 45 1 0 5.135329 -1.024912 2.246406 46 1 0 3.117390 -0.064862 -1.421923 47 1 0 7.289521 -0.391381 1.238456 48 1 0 5.290729 0.562873 -2.449473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531297 4.239656 6.295503 0.000000 5 N 4.975466 3.364458 6.045412 2.987523 0.000000 6 N 2.561246 5.341365 8.682216 3.078005 4.876953 7 N 5.885798 4.488825 6.301695 2.864230 1.349055 8 N 7.044983 4.506028 5.880876 4.817533 2.186429 9 N 9.345261 12.848193 15.736988 9.505791 11.253883 10 C 3.802589 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351336 2.387160 3.818179 12 C 3.569777 2.876076 6.369547 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138975 6.363691 2.815961 5.007962 15 C 1.744572 4.162238 7.820736 2.981312 4.308987 16 C 5.225163 1.351436 3.585376 3.725961 3.282199 17 C 6.219566 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260920 9.942679 4.323664 5.696693 19 C 6.536529 2.337062 2.342682 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593079 21 C 5.820158 3.387932 5.775718 4.225239 1.341441 22 C 1.715290 6.012008 10.129728 5.047105 5.832915 23 C 7.480434 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642223 11.096851 5.128682 6.701249 25 C 7.009103 4.999088 6.173605 4.079900 2.086752 26 C 4.698521 8.732667 12.401770 6.498254 7.843683 27 C 4.972873 8.058138 11.025041 4.852095 6.792988 28 C 6.073786 10.007759 13.503490 7.428406 8.888495 29 C 6.290301 9.423034 12.245514 6.034543 7.973409 30 C 6.755979 10.316418 13.431507 7.228057 8.945028 31 C 8.189680 11.715338 14.696609 8.467151 10.206916 32 H 2.789425 2.388254 6.068827 3.304396 4.041814 33 H 3.266479 3.868690 7.410785 2.536627 2.078904 34 H 3.217344 2.282698 6.429236 3.350206 2.061176 35 H 4.400415 4.969116 6.902020 2.509083 5.191868 36 H 4.818657 3.953017 5.428994 3.121178 5.134179 37 H 3.891861 4.676214 7.063300 3.836923 5.915730 38 H 5.159597 4.537285 6.320088 0.973348 2.547326 39 H 6.418899 4.489447 4.494680 2.348217 3.909470 40 H 6.953983 2.580217 2.608357 5.832385 4.986593 41 H 8.325987 5.190396 2.590270 4.773604 5.423671 42 H 5.677668 2.969941 5.834058 4.872676 2.128591 43 H 2.451437 6.818918 11.089975 6.079198 6.630705 44 H 7.964974 5.998192 6.591704 4.683110 3.127517 45 H 4.424201 8.706081 12.639433 6.988205 8.073283 46 H 4.904727 7.434117 10.098593 3.923662 6.120938 47 H 6.774717 10.869660 14.500008 8.468437 9.801517 48 H 7.116439 9.900612 12.364508 6.202328 8.288834 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614844 10.960566 13.052109 0.000000 10 C 3.212862 2.969906 4.411968 10.374908 0.000000 11 C 2.488272 4.469069 5.834426 10.046926 1.555573 12 C 3.591298 2.427730 3.601601 10.460326 1.547726 13 C 4.647679 3.294078 4.151063 11.797860 1.531821 14 C 2.992469 5.403115 6.896004 10.062956 2.546799 15 C 1.296329 4.946011 6.476562 8.869401 2.534452 16 C 5.514753 4.082663 4.243377 12.911657 2.561610 17 C 5.450046 3.619080 4.525495 12.160044 2.551310 18 C 1.380651 6.098832 7.853440 6.862629 4.405062 19 C 6.840147 4.972801 4.702719 14.201481 3.854650 20 C 6.787306 4.587939 4.959955 13.510324 3.842446 21 C 6.101783 2.198885 1.322838 12.518649 3.526180 22 C 2.315790 6.493417 7.948679 7.761832 4.760172 23 C 7.360923 5.157995 5.022157 14.445912 4.320777 24 C 2.460619 6.875468 8.792203 5.387744 5.526984 25 C 6.532704 1.321998 1.355526 12.113125 4.072701 26 C 3.739841 8.073421 9.902983 4.831535 6.815480 27 C 2.842030 6.699615 8.797291 4.832310 5.589220 28 C 4.878041 8.965964 10.884185 3.509087 7.921400 29 C 4.226325 7.747059 9.885315 3.508827 6.890273 30 C 5.071021 8.819072 10.875205 2.595990 7.952588 31 C 6.474973 9.978675 12.060566 1.158044 9.282771 32 H 3.328705 4.933724 5.913550 10.941295 2.140817 33 H 3.035352 2.721086 4.204861 9.489669 2.159667 34 H 3.997067 3.302525 3.914461 11.067843 2.200609 35 H 2.751845 5.337170 7.093659 9.272198 2.809910 36 H 4.032470 5.492055 6.787170 11.025309 2.769113 37 H 3.215198 6.409159 7.848754 10.085271 3.494348 38 H 3.798352 2.055041 4.152640 9.742019 1.936748 39 H 5.212522 3.576124 4.907181 11.446000 2.725016 40 H 7.583193 5.776626 5.184798 15.052143 4.715175 41 H 7.523305 5.202404 5.604463 13.909100 4.717944 42 H 6.401402 3.226317 2.155155 13.074465 3.916599 43 H 3.358685 7.324009 8.676298 7.724986 5.770634 44 H 7.265854 2.101910 2.150981 12.362283 4.910844 45 H 4.092483 8.464313 10.135980 5.635981 7.100360 46 H 2.469700 5.934428 8.094016 5.651556 4.806096 47 H 5.842808 9.922862 11.778941 3.488853 8.902485 48 H 4.861617 7.895577 10.096729 3.487798 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840990 4.494030 17 C 3.548537 3.660880 1.395490 3.583322 4.888724 18 C 3.670965 4.424879 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854393 5.829367 20 C 4.723047 4.816337 2.436794 4.643030 6.144895 21 C 4.797908 2.527950 3.431160 6.002966 5.393878 22 C 3.914111 4.506008 6.162180 4.777048 2.434731 23 C 5.056833 5.074227 2.788956 5.162054 6.512681 24 C 4.940031 5.572428 7.019640 5.312296 3.585314 25 C 5.598237 3.473839 4.010419 6.515940 6.180153 26 C 6.159277 6.717865 8.317079 6.569268 4.720262 27 C 5.225172 5.824383 7.024716 5.364590 4.127699 28 C 7.354379 7.857393 9.422424 7.643487 5.971430 29 C 6.588549 7.106088 8.298943 6.631613 5.513345 30 C 7.537472 8.025566 9.413557 7.669334 6.301404 31 C 8.921389 9.363527 10.722137 8.981336 7.721544 32 H 1.095004 2.806620 2.643406 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642379 34 H 2.721651 1.089879 2.897610 4.203669 3.033281 35 H 2.160537 4.172176 3.510136 1.090486 2.737816 36 H 2.170088 4.239848 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722437 38 H 3.227511 2.449938 2.685974 3.766269 3.750234 39 H 3.735008 3.917205 2.133553 3.577355 4.908380 40 H 5.159448 5.044432 3.426071 5.646109 6.479834 41 H 5.604016 5.735709 3.423558 5.339402 6.999066 42 H 4.941995 2.860827 3.752112 6.229910 5.528642 43 H 4.948876 5.363722 7.158859 5.825772 3.494297 44 H 6.457712 4.456933 4.797645 7.243117 7.037774 45 H 6.334172 6.888025 8.583620 6.863359 4.839159 46 H 4.580783 5.215291 6.173516 4.622969 3.727906 47 H 8.291582 8.765450 10.410258 8.612273 6.866435 48 H 7.060288 7.543210 8.550210 6.972214 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402076 4.185359 6.869802 4.129197 4.805145 22 C 6.652096 7.247076 1.368373 8.007705 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745804 1.475049 9.258107 9.116971 25 C 4.534245 4.153591 7.384458 5.130803 4.785960 26 C 9.125752 9.106611 2.508055 10.487239 10.473685 27 C 8.099202 7.516201 2.484381 9.395355 8.888534 28 C 10.321730 10.101006 3.778912 11.674630 11.479446 29 C 9.422689 8.687731 3.763801 10.700488 10.047366 30 C 10.454062 9.913442 4.266664 11.770852 11.286149 31 C 11.808059 11.139148 5.704594 13.109399 12.500483 32 H 2.765945 3.846528 4.315013 3.985862 4.811419 33 H 4.123113 4.471006 3.659645 5.449165 5.722610 34 H 2.942030 4.210156 4.680628 4.229902 5.209971 35 H 4.551622 3.774520 4.071402 5.567808 4.933609 36 H 3.381422 2.958690 5.335339 4.156494 3.803199 37 H 4.574515 4.589588 4.290080 5.532190 5.540498 38 H 3.962720 2.851588 4.917866 5.012656 4.165622 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335476 4.693726 7.094891 3.997498 5.204969 43 H 7.567639 8.282152 2.213683 8.914736 9.544903 44 H 5.408497 4.672897 8.125104 5.877463 5.188531 45 H 9.249195 9.498273 2.735442 10.614036 10.840228 46 H 7.330504 6.551096 2.673396 8.581734 7.912433 47 H 11.257764 11.134418 4.655195 12.619603 12.511546 48 H 9.761874 8.771611 4.633867 10.983990 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756578 8.826066 0.000000 24 C 7.934318 2.536681 9.768362 0.000000 25 C 2.091511 7.702234 5.217835 8.162778 0.000000 26 C 9.018161 3.022593 11.072157 1.401365 9.328212 27 C 8.099987 3.766757 9.714104 1.400857 7.980348 28 C 10.094442 4.404391 12.174929 2.421961 10.202322 29 C 9.280760 4.948090 10.948936 2.422024 8.981738 30 C 10.212178 5.203036 12.118495 2.791754 10.044071 31 C 11.474504 6.616788 13.395521 4.229700 11.162999 32 H 4.769769 4.230505 4.838551 5.697218 5.924845 33 H 3.245751 3.817186 6.102058 4.692265 3.888669 34 H 2.642764 4.444632 5.188136 5.971788 4.134688 35 H 6.321312 4.869949 5.694309 4.863361 6.510837 36 H 5.984561 5.798471 4.302638 6.375295 6.461711 37 H 6.875155 4.677862 5.930697 5.330844 7.535783 38 H 3.770885 5.622241 5.057095 5.622964 3.251045 39 H 4.680593 7.217166 3.372270 7.354246 4.238193 40 H 4.581323 8.524379 2.163054 9.986765 5.829426 41 H 5.641951 9.388800 2.141532 9.781214 5.300234 42 H 1.081185 6.861770 4.882242 8.273499 3.152428 43 H 7.557387 1.079922 9.796672 2.941690 8.488263 44 H 3.135850 8.551612 5.751293 8.774867 1.080504 45 H 9.162786 2.726975 11.317245 2.161991 9.694751 46 H 7.454613 4.031066 8.803281 2.146684 7.218604 47 H 10.968908 5.068209 13.169581 3.406310 11.139101 48 H 9.609917 5.890337 11.100705 3.406705 9.085884 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152497 8.075693 7.531513 8.391744 33 H 5.792477 4.971287 6.891868 6.215584 7.072685 34 H 7.002668 6.439343 8.235022 7.760603 8.567889 35 H 6.183742 4.662309 7.124163 5.845655 6.978160 36 H 7.651045 6.349304 8.708670 7.584830 8.678715 37 H 6.461493 5.534621 7.555111 6.775359 7.690727 38 H 6.961881 5.267021 7.824629 6.356946 7.560501 39 H 8.745049 6.945526 9.631515 8.025126 9.310910 40 H 11.157685 10.230727 12.393442 11.562695 12.577940 41 H 11.162468 9.422374 12.094530 10.502167 11.793660 42 H 9.287581 8.600533 10.443485 9.836001 10.691537 43 H 2.916131 4.304242 4.246809 5.302422 5.276921 44 H 9.947012 8.448444 10.720305 9.340877 10.442119 45 H 1.084505 3.404045 2.133954 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398302 3.329251 0.000000 34 H 9.946574 2.562210 1.782545 0.000000 35 H 8.226743 3.061651 4.269413 4.699612 0.000000 36 H 9.963278 2.502438 4.747914 4.521916 1.777485 37 H 9.003329 2.488116 4.909123 4.831507 1.774753 38 H 8.740961 4.038715 2.567893 3.507068 3.450582 39 H 10.467899 4.300910 4.513770 4.670743 3.444597 40 H 13.942980 4.520700 6.127514 4.696285 6.453964 41 H 12.943878 5.785606 6.577216 6.217406 5.484798 42 H 12.000563 4.678431 3.636501 2.534681 6.707155 43 H 6.618992 5.166601 4.632099 5.206473 5.932546 44 H 11.472933 6.864985 4.778286 5.186482 7.124797 45 H 4.587357 6.825845 5.997022 7.006719 6.639181 46 H 4.600729 5.592517 4.467682 5.939450 3.821899 47 H 2.674336 8.951082 7.786595 9.075112 8.138894 48 H 2.673181 8.067928 6.701226 8.300480 6.074036 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963691 4.801171 0.000000 39 H 3.095292 4.632521 2.390031 0.000000 40 H 4.975795 6.201096 5.988404 4.955787 0.000000 41 H 4.460381 6.230060 4.724910 2.501819 4.297650 42 H 6.205291 6.991500 4.582172 5.346279 4.212396 43 H 6.842733 5.655005 6.600565 8.272125 9.365270 44 H 7.148473 8.296884 3.768104 4.599081 6.604736 45 H 7.950813 6.661226 7.481985 9.248870 11.196665 46 H 5.533174 4.945263 4.345711 5.923623 9.468733 47 H 9.688969 8.460647 8.858906 10.691125 13.301298 48 H 7.840291 7.199076 6.449426 8.003742 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127928 0.000000 43 H 10.431175 7.513001 0.000000 44 H 5.503098 4.168857 9.340951 0.000000 45 H 11.600623 9.310450 2.267111 10.392856 0.000000 46 H 8.400487 8.022496 4.774036 7.655090 4.295394 47 H 13.147668 11.271166 4.702800 11.667579 2.461274 48 H 10.446551 10.255662 6.322295 9.330519 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735482124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000760 -0.000003228 -0.000001752 2 9 0.000000493 -0.000002424 -0.000000022 3 9 -0.000000202 0.000001270 0.000000631 4 8 -0.000000341 0.000001375 0.000000699 5 7 0.000000018 -0.000001128 0.000003272 6 7 0.000000826 -0.000000113 -0.000001649 7 7 -0.000000423 0.000000080 0.000003669 8 7 -0.000000057 -0.000001448 0.000005224 9 7 -0.000000226 0.000002798 -0.000001189 10 6 0.000000106 -0.000000017 0.000000134 11 6 0.000000026 -0.000000554 -0.000001755 12 6 0.000000187 -0.000001374 0.000001502 13 6 0.000000025 0.000000369 0.000000448 14 6 -0.000000072 0.000001024 -0.000002745 15 6 -0.000000077 -0.000001088 -0.000001476 16 6 0.000000072 -0.000000915 0.000000079 17 6 -0.000000564 0.000001948 0.000000524 18 6 0.000000581 -0.000001157 -0.000001537 19 6 0.000000053 -0.000000598 0.000000182 20 6 -0.000000449 0.000002263 0.000000814 21 6 0.000000131 -0.000001848 0.000003951 22 6 0.000000681 -0.000002583 -0.000002373 23 6 -0.000000274 0.000000991 0.000000512 24 6 0.000000015 -0.000000325 -0.000001560 25 6 -0.000000293 0.000000406 0.000005439 26 6 -0.000000040 -0.000001190 -0.000002097 27 6 -0.000000214 0.000001250 -0.000000699 28 6 0.000000276 -0.000000416 -0.000001729 29 6 -0.000000582 0.000002181 -0.000000996 30 6 0.000000002 0.000001314 -0.000001367 31 6 -0.000000629 0.000002036 -0.000001104 32 1 0.000000410 -0.000001415 -0.000001935 33 1 0.000000229 -0.000001406 0.000001581 34 1 0.000000451 -0.000002639 0.000001090 35 1 -0.000000233 0.000002041 -0.000002413 36 1 -0.000000133 0.000001489 -0.000002678 37 1 0.000000133 0.000000657 -0.000003996 38 1 -0.000000447 0.000001539 0.000001898 39 1 -0.000000614 0.000002877 0.000000815 40 1 0.000000337 -0.000001592 0.000000049 41 1 -0.000000754 0.000003460 0.000001012 42 1 0.000000470 -0.000003138 0.000003403 43 1 0.000000811 -0.000003737 -0.000002123 44 1 -0.000000577 0.000001002 0.000006196 45 1 0.000000667 -0.000002426 -0.000002490 46 1 -0.000000307 0.000002010 -0.000000733 47 1 0.000000372 -0.000001043 -0.000002203 48 1 -0.000000627 0.000003421 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000098 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= -4.55D-12 DEPred=-1.32D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.85354168D-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: 0.22439 0.77561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 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1.92505 A55 2.13964 -0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A62 2.13462 0.00000 -0.00000 0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 0.00000 2.15753 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 -0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 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0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 -0.00000 0.00000 -0.00000 1.30089 D8 3.02895 0.00000 0.00001 -0.00000 0.00000 3.02895 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00001 -0.00000 0.00001 -1.01990 D11 1.05743 0.00000 0.00001 -0.00000 0.00001 1.05744 D12 3.12680 0.00000 0.00001 -0.00000 0.00001 3.12680 D13 1.96643 0.00000 0.00001 -0.00000 0.00001 1.96644 D14 -2.23942 0.00000 0.00001 -0.00000 0.00001 -2.23941 D15 -0.17005 0.00000 0.00001 -0.00000 0.00001 -0.17004 D16 -0.01984 -0.00000 0.00000 -0.00000 0.00000 -0.01984 D17 3.12892 -0.00000 -0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 -0.00000 -0.00001 0.00000 -0.00000 -3.01906 D19 0.12971 -0.00000 -0.00001 0.00000 -0.00000 0.12971 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.05321 D62 -1.03912 0.00000 -0.00000 0.00000 -0.00000 -1.03913 D63 1.86192 0.00000 -0.00000 0.00000 -0.00000 1.86192 D64 -1.28297 0.00000 -0.00000 0.00000 -0.00000 -1.28298 D65 -2.25666 0.00000 -0.00000 0.00000 0.00000 -2.25666 D66 0.88163 0.00000 -0.00000 0.00000 -0.00000 0.88163 D67 -0.17297 0.00000 -0.00000 0.00000 0.00000 -0.17297 D68 2.96532 -0.00000 -0.00000 0.00000 -0.00000 2.96532 D69 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D71 -3.13518 0.00000 -0.00000 0.00000 -0.00000 -3.13518 D72 -0.00234 0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 -0.00000 0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 -0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95712 0.00000 0.00004 0.00000 0.00004 -2.95707 D90 0.18455 0.00000 0.00004 0.00000 0.00004 0.18459 D91 0.19264 0.00000 0.00005 0.00000 0.00005 0.19269 D92 -2.94888 0.00000 0.00004 0.00000 0.00005 -2.94884 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.115213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550704 2.613050 2 9 0 -3.555456 -0.924274 1.740457 3 9 0 -6.938802 -0.986715 -1.491123 4 8 0 -0.783506 0.306804 -1.221878 5 7 0 -2.203778 2.004651 0.784473 6 7 0 1.569204 -1.036959 0.238667 7 7 0 -1.994669 2.742598 -0.325328 8 7 0 -3.829717 3.466298 0.764798 9 7 0 8.696817 0.780417 -1.731136 10 6 0 -1.506663 -0.179501 -0.116720 11 6 0 -0.867568 -1.537871 0.290948 12 6 0 -1.387732 0.834063 1.046895 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783455 -2.491135 -0.903804 15 6 0 0.498719 -1.349545 0.899592 16 6 0 -3.934628 -0.764327 0.453202 17 6 0 -3.420331 -0.237600 -1.803042 18 6 0 2.669096 -0.932663 1.066651 19 6 0 -5.270064 -0.968422 0.152998 20 6 0 -4.752103 -0.433379 -2.158057 21 6 0 -3.306597 2.438591 1.412924 22 6 0 2.416189 -1.173740 2.389664 23 6 0 -5.651867 -0.795520 -1.168825 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993495 3.608018 -0.292603 26 6 0 5.158065 -0.666417 1.223123 27 6 0 4.034249 -0.131971 -0.848394 28 6 0 6.375319 -0.316880 0.660574 29 6 0 5.247059 0.218575 -1.422316 30 6 0 6.420955 0.127794 -0.666382 31 6 0 7.681615 0.489282 -1.256087 32 1 0 -1.519500 -1.969442 1.057606 33 1 0 -0.343399 1.144273 1.131720 34 1 0 -1.718777 0.407363 1.993559 35 1 0 -0.125090 -2.073250 -1.666095 36 1 0 -1.773499 -2.650975 -1.336801 37 1 0 -0.383539 -3.455389 -0.583209 38 1 0 -1.026492 1.241683 -1.341735 39 1 0 -2.695115 0.039245 -2.559145 40 1 0 -5.980299 -1.248883 0.920528 41 1 0 -5.093708 -0.310253 -3.178584 42 1 0 -3.674649 1.985538 2.323002 43 1 0 3.095480 -1.143391 3.228636 44 1 0 -3.115059 4.364795 -1.054181 45 1 0 5.135338 -1.024999 2.246379 46 1 0 3.117381 -0.064776 -1.421894 47 1 0 7.289533 -0.391469 1.238431 48 1 0 5.290722 0.562957 -2.449443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531298 4.239656 6.295503 0.000000 5 N 4.975466 3.364452 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682215 3.078008 4.876955 7 N 5.885801 4.488816 6.301691 2.864230 1.349055 8 N 7.044981 4.506024 5.880895 4.817539 2.186429 9 N 9.345260 12.848195 15.736993 9.505797 11.253889 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569777 2.876074 6.369549 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138980 6.363687 2.815960 5.007962 15 C 1.744572 4.162240 7.820734 2.981313 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260921 9.942678 4.323668 5.696696 19 C 6.536527 2.337062 2.342682 4.862683 4.317411 20 C 7.373672 4.107476 2.352155 4.144160 4.593085 21 C 5.820154 3.387930 5.775736 4.225244 1.341441 22 C 1.715290 6.012008 10.129726 5.047108 5.832916 23 C 7.480431 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642224 11.096851 5.128686 6.701253 25 C 7.009104 4.999081 6.173611 4.079905 2.086752 26 C 4.698521 8.732673 12.401771 6.498266 7.843708 27 C 4.972871 8.058133 11.025042 4.852090 6.792967 28 C 6.073786 10.007765 13.503492 7.428417 8.888519 29 C 6.290300 9.423030 12.245516 6.034540 7.973391 30 C 6.755977 10.316419 13.431509 7.228062 8.945032 31 C 8.189678 11.715340 14.696612 8.467157 10.206921 32 H 2.789425 2.388258 6.068823 3.304396 4.041814 33 H 3.266482 3.868689 7.410787 2.536625 2.078904 34 H 3.217341 2.282697 6.429241 3.350206 2.061176 35 H 4.400415 4.969120 6.902017 2.509083 5.191869 36 H 4.818657 3.953022 5.428990 3.121178 5.134180 37 H 3.891861 4.676219 7.063296 3.836922 5.915731 38 H 5.159601 4.537283 6.320086 0.973348 2.547328 39 H 6.418897 4.489447 4.494679 2.348217 3.909477 40 H 6.953981 2.580217 2.608357 5.832385 4.986592 41 H 8.325984 5.190396 2.590270 4.773604 5.423679 42 H 5.677661 2.969944 5.834084 4.872681 2.128590 43 H 2.451438 6.818918 11.089973 6.079200 6.630705 44 H 7.964976 5.998183 6.591706 4.683114 3.127517 45 H 4.424201 8.706089 12.639432 6.988220 8.073325 46 H 4.904725 7.434107 10.098593 3.923646 6.120892 47 H 6.774718 10.869669 14.500011 8.468451 9.801553 48 H 7.116437 9.900605 12.364510 6.202320 8.288801 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960580 13.052114 0.000000 10 C 3.212864 2.969904 4.411972 10.374912 0.000000 11 C 2.488273 4.469068 5.834430 10.046927 1.555573 12 C 3.591298 2.427730 3.601601 10.460328 1.547726 13 C 4.647680 3.294073 4.151072 11.797864 1.531821 14 C 2.992469 5.403113 6.896010 10.062956 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082655 4.243381 12.911660 2.561610 17 C 5.450046 3.619079 4.525512 12.160049 2.551310 18 C 1.380651 6.098840 7.853441 6.862628 4.405064 19 C 6.840147 4.972794 4.702727 14.201484 3.854650 20 C 6.787305 4.587937 4.959976 13.510330 3.842446 21 C 6.101784 2.198885 1.322839 12.518650 3.526185 22 C 2.315790 6.493424 7.948678 7.761830 4.760173 23 C 7.360923 5.157990 5.022173 14.445916 4.320777 24 C 2.460619 6.875478 8.792206 5.387743 5.526986 25 C 6.532709 1.321998 1.355526 12.113138 4.072703 26 C 3.739837 8.073456 9.903011 4.831535 6.815488 27 C 2.842034 6.699597 8.797266 4.832310 5.589214 28 C 4.878039 8.965997 10.884211 3.509087 7.921408 29 C 4.226328 7.747044 9.885294 3.508827 6.890269 30 C 5.071021 8.819084 10.875208 2.595990 7.952590 31 C 6.474973 9.978688 12.060571 1.158044 9.282774 32 H 3.328705 4.933722 5.913553 10.941295 2.140817 33 H 3.035352 2.721088 4.204859 9.489670 2.159667 34 H 3.997065 3.302526 3.914461 11.067841 2.200609 35 H 2.751845 5.337169 7.093665 9.272200 2.809910 36 H 4.032470 5.492052 6.787178 11.025311 2.769113 37 H 3.215196 6.409157 7.848759 10.085269 3.494348 38 H 3.798357 2.055042 4.152645 9.742029 1.936747 39 H 5.212522 3.576127 4.907200 11.446006 2.725015 40 H 7.583194 5.776618 5.184803 15.052146 4.715175 41 H 7.523303 5.202405 5.604487 13.909106 4.717944 42 H 6.401400 3.226317 2.155155 13.074460 3.916605 43 H 3.358685 7.324015 8.676294 7.724982 5.770634 44 H 7.265861 2.101910 2.150981 12.362300 4.910845 45 H 4.092476 8.464364 10.136027 5.635981 7.100372 46 H 2.469708 5.934379 8.093965 5.651556 4.806082 47 H 5.842804 9.922909 11.778982 3.488852 8.902496 48 H 4.861622 7.895544 10.096689 3.487799 7.224769 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548534 3.660883 1.395490 3.583317 4.888722 18 C 3.670965 4.424880 5.880402 4.269853 2.216357 19 C 4.441314 4.372701 2.449605 4.854394 5.829366 20 C 4.723044 4.816339 2.436794 4.643024 6.144893 21 C 4.797911 2.527950 3.431170 6.002972 5.393878 22 C 3.914111 4.506009 6.162180 4.777048 2.434731 23 C 5.056831 5.074230 2.788956 5.162051 6.512679 24 C 4.940031 5.572429 7.019642 5.312296 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180156 26 C 6.159273 6.717883 8.317085 6.569253 4.720259 27 C 5.225176 5.824364 7.024713 5.364606 4.127701 28 C 7.354376 7.857408 9.422430 7.643475 5.971428 29 C 6.588553 7.106073 8.298941 6.631627 5.513346 30 C 7.537472 8.025567 9.413560 7.669334 6.301404 31 C 8.921390 9.363528 10.722140 8.981337 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033278 35 H 2.160537 4.172176 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766269 3.750237 39 H 3.735004 3.917208 2.133553 3.577348 4.908378 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604012 5.735712 3.423558 5.339395 6.999063 42 H 4.942000 2.860827 3.752126 6.229918 5.528641 43 H 4.948876 5.363721 7.158858 5.825772 3.494297 44 H 6.457713 4.456933 4.797645 7.243119 7.037777 45 H 6.334163 6.888056 8.583627 6.863332 4.839153 46 H 4.580792 5.215254 6.173508 4.623003 3.727911 47 H 8.291578 8.765474 10.410266 8.612254 6.866432 48 H 7.060294 7.543184 8.550206 6.972238 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402083 4.185376 6.869802 4.129208 4.805164 22 C 6.652096 7.247076 1.368373 8.007704 8.521403 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745806 1.475049 9.258107 9.116972 25 C 4.534243 4.153600 7.384464 5.130803 4.785970 26 C 9.125757 9.106615 2.508055 10.487242 10.473687 27 C 8.099199 7.516200 2.484381 9.395354 8.888535 28 C 10.321735 10.101012 3.778912 11.674634 11.479450 29 C 9.422687 8.687732 3.763800 10.700488 10.047368 30 C 10.454064 9.913446 4.266663 11.770854 11.286153 31 C 11.808061 11.139152 5.704593 13.109402 12.500488 32 H 2.765945 3.846524 4.315012 3.985861 4.811414 33 H 4.123113 4.471007 3.659648 5.449165 5.722612 34 H 2.942032 4.210160 4.680626 4.229905 5.209975 35 H 4.551624 3.774516 4.071403 5.567809 4.933604 36 H 3.381425 2.958684 5.335338 4.156495 3.803193 37 H 4.574517 4.589582 4.290078 5.532191 5.540492 38 H 3.962717 2.851587 4.917872 5.012653 4.165620 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335490 4.693746 7.094887 3.997518 5.204993 43 H 7.567638 8.282152 2.213683 8.914735 9.544902 44 H 5.408492 4.672903 8.125112 5.877460 5.188538 45 H 9.249201 9.498277 2.735440 10.614039 10.840229 46 H 7.330497 6.551092 2.673395 8.581730 7.912432 47 H 11.257771 11.134425 4.655195 12.619609 12.511550 48 H 9.761870 8.771611 4.633866 10.983989 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756595 8.826065 0.000000 24 C 7.934318 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217840 8.162786 0.000000 26 C 9.018183 3.022595 11.072159 1.401364 9.328246 27 C 8.099962 3.766752 9.714104 1.400856 7.980327 28 C 10.094462 4.404392 12.174933 2.421961 10.202355 29 C 9.280738 4.948086 10.948937 2.422024 8.981721 30 C 10.212178 5.203034 12.118498 2.791753 10.044080 31 C 11.474504 6.616786 13.395524 4.229700 11.163011 32 H 4.769772 4.230505 4.838547 5.697218 5.924846 33 H 3.245748 3.817189 6.102059 4.692266 3.888669 34 H 2.642764 4.444629 5.188140 5.971786 4.134688 35 H 6.321317 4.869949 5.694306 4.863361 6.510840 36 H 5.984569 5.798471 4.302634 6.375295 6.461714 37 H 6.875160 4.677860 5.930694 5.330841 7.535785 38 H 3.770890 5.622247 5.057093 5.622972 3.251050 39 H 4.680610 7.217166 3.372270 7.354248 4.238206 40 H 4.581331 8.524377 2.163054 9.986765 5.829423 41 H 5.641972 9.388799 2.141532 9.781216 5.300248 42 H 1.081185 6.861763 4.882266 8.273494 3.152428 43 H 7.557381 1.079922 9.796671 2.941688 8.488265 44 H 3.135850 8.551617 5.751295 8.774877 1.080504 45 H 9.162826 2.726981 11.317246 2.161991 9.694804 46 H 7.454565 4.031061 8.803280 2.146684 7.218554 47 H 10.968941 5.068212 13.169585 3.406310 11.139149 48 H 9.609879 5.890333 11.100707 3.406705 9.085847 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792500 4.971263 6.891888 6.215564 7.072686 34 H 7.002680 6.439324 8.235033 7.760587 8.567887 35 H 6.183728 4.662328 7.124152 5.845671 6.978161 36 H 7.651031 6.349320 8.708659 7.584845 8.678716 37 H 6.461469 5.534644 7.555090 6.775377 7.690725 38 H 6.961902 5.267011 7.824651 6.356939 7.560510 39 H 8.745053 6.945526 9.631521 8.025127 9.310915 40 H 11.157687 10.230725 12.393445 11.562694 12.577942 41 H 11.162469 9.422376 12.094534 10.502170 11.793664 42 H 9.287596 8.600506 10.443498 9.835976 10.691531 43 H 2.916135 4.304234 4.246811 5.302414 5.276917 44 H 9.947050 8.448424 10.720343 9.340861 10.442133 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398303 3.329253 0.000000 34 H 9.946571 2.562210 1.782545 0.000000 35 H 8.226745 3.061651 4.269412 4.699612 0.000000 36 H 9.963279 2.502437 4.747914 4.521917 1.777485 37 H 9.003327 2.488116 4.909122 4.831506 1.774753 38 H 8.740971 4.038715 2.567894 3.507069 3.450581 39 H 10.467905 4.300905 4.513772 4.670746 3.444590 40 H 13.942982 4.520699 6.127514 4.696287 6.453965 41 H 12.943884 5.785601 6.577218 6.217411 5.484791 42 H 12.000558 4.678435 3.636496 2.534680 6.707162 43 H 6.618988 5.166602 4.632101 5.206470 5.932547 44 H 11.472949 6.864985 4.778287 5.186482 7.124800 45 H 4.587357 6.825835 5.997063 7.006744 6.639156 46 H 4.600729 5.592525 4.467632 5.939416 3.821939 47 H 2.674336 8.951076 7.786626 9.075131 8.138876 48 H 2.673181 8.067934 6.701192 8.300455 6.074063 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801171 0.000000 39 H 3.095284 4.632513 2.390032 0.000000 40 H 4.975797 6.201098 5.988402 4.955787 0.000000 41 H 4.460373 6.230052 4.724909 2.501819 4.297649 42 H 6.205303 6.991506 4.582177 5.346298 4.212414 43 H 6.842733 5.655004 6.600570 8.272124 9.365268 44 H 7.148475 8.296885 3.768107 4.599093 6.604730 45 H 7.950787 6.661183 7.482015 9.248874 11.196668 46 H 5.533207 4.945310 4.345681 5.923620 9.468729 47 H 9.688950 8.460615 8.858934 10.691132 13.301303 48 H 7.840316 7.199109 6.449409 8.003743 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127955 0.000000 43 H 10.431174 7.512990 0.000000 44 H 5.503109 4.168857 9.340955 0.000000 45 H 11.600623 9.310482 2.267127 10.392913 0.000000 46 H 8.400487 8.022450 4.774026 7.655039 4.295394 47 H 13.147672 11.271191 4.702806 11.667633 2.461276 48 H 10.446555 10.255625 6.322286 9.330482 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731800895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000753 -0.000003165 -0.000001945 2 9 0.000000481 -0.000002421 -0.000000170 3 9 -0.000000306 0.000001286 0.000000611 4 8 -0.000000325 0.000001401 0.000000672 5 7 0.000000035 -0.000001205 0.000003079 6 7 0.000000072 -0.000000199 -0.000001525 7 7 -0.000000203 0.000000263 0.000003952 8 7 -0.000000040 -0.000001254 0.000005219 9 7 -0.000000520 0.000002753 -0.000001072 10 6 0.000000004 -0.000000004 0.000000291 11 6 0.000000144 -0.000000416 -0.000001562 12 6 0.000000216 -0.000001390 0.000001466 13 6 -0.000000131 0.000000355 0.000000337 14 6 -0.000000032 0.000000993 -0.000002763 15 6 0.000000471 -0.000001052 -0.000001738 16 6 0.000000176 -0.000000875 0.000000186 17 6 -0.000000429 0.000001934 0.000000659 18 6 0.000000183 -0.000001128 -0.000001738 19 6 0.000000111 -0.000000603 0.000000201 20 6 -0.000000511 0.000002260 0.000000756 21 6 0.000000155 -0.000001963 0.000003908 22 6 0.000000701 -0.000002797 -0.000001846 23 6 -0.000000212 0.000000966 0.000000538 24 6 0.000000195 -0.000000308 -0.000001572 25 6 -0.000000456 0.000000103 0.000005333 26 6 0.000000426 -0.000001121 -0.000001943 27 6 -0.000000240 0.000001321 -0.000001126 28 6 0.000000158 -0.000000334 -0.000001870 29 6 -0.000000313 0.000002098 -0.000000890 30 6 -0.000000144 0.000001286 -0.000001326 31 6 -0.000000336 0.000002083 -0.000001207 32 1 0.000000400 -0.000001426 -0.000001922 33 1 0.000000194 -0.000001433 0.000001593 34 1 0.000000455 -0.000002596 0.000001014 35 1 -0.000000254 0.000002013 -0.000002392 36 1 -0.000000129 0.000001476 -0.000002693 37 1 0.000000117 0.000000668 -0.000004024 38 1 -0.000000431 0.000001555 0.000001880 39 1 -0.000000627 0.000002907 0.000000826 40 1 0.000000324 -0.000001600 0.000000060 41 1 -0.000000767 0.000003485 0.000000984 42 1 0.000000402 -0.000003158 0.000003442 43 1 0.000000880 -0.000003736 -0.000002065 44 1 -0.000000575 0.000001023 0.000006216 45 1 0.000000617 -0.000002364 -0.000002417 46 1 -0.000000355 0.000001933 -0.000000734 47 1 0.000000326 -0.000000974 -0.000002167 48 1 -0.000000658 0.000003359 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 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= 5.91D-12 DEPred=-6.12D-11 R=-9.67D-02 Trust test=-9.67D-02 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.44378060D-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: 0.78245 0.21755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 0.00000 1.89556 A36 1.98878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.947720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550705 2.613050 2 9 0 -3.555456 -0.924277 1.740457 3 9 0 -6.938802 -0.986712 -1.491125 4 8 0 -0.783506 0.306806 -1.221876 5 7 0 -2.203779 2.004651 0.784475 6 7 0 1.569204 -1.036959 0.238667 7 7 0 -1.994667 2.742600 -0.325323 8 7 0 -3.829720 3.466294 0.764798 9 7 0 8.696817 0.780415 -1.731138 10 6 0 -1.506663 -0.179500 -0.116719 11 6 0 -0.867568 -1.537871 0.290948 12 6 0 -1.387732 0.834062 1.046898 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783455 -2.491134 -0.903805 15 6 0 0.498719 -1.349545 0.899592 16 6 0 -3.934628 -0.764328 0.453202 17 6 0 -3.420330 -0.237597 -1.803041 18 6 0 2.669097 -0.932663 1.066651 19 6 0 -5.270064 -0.968423 0.152996 20 6 0 -4.752103 -0.433375 -2.158057 21 6 0 -3.306601 2.438587 1.412923 22 6 0 2.416190 -1.173741 2.389664 23 6 0 -5.651866 -0.795518 -1.168826 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993495 3.608019 -0.292600 26 6 0 5.158065 -0.666408 1.223125 27 6 0 4.034251 -0.131981 -0.848398 28 6 0 6.375318 -0.316871 0.660576 29 6 0 5.247060 0.218564 -1.422320 30 6 0 6.420956 0.127793 -0.666383 31 6 0 7.681615 0.489280 -1.256089 32 1 0 -1.519500 -1.969443 1.057606 33 1 0 -0.343400 1.144272 1.131723 34 1 0 -1.718778 0.407361 1.993561 35 1 0 -0.125090 -2.073248 -1.666096 36 1 0 -1.773499 -2.650974 -1.336802 37 1 0 -0.383538 -3.455388 -0.583211 38 1 0 -1.026491 1.241685 -1.341731 39 1 0 -2.695115 0.039250 -2.559144 40 1 0 -5.980298 -1.248885 0.920527 41 1 0 -5.093707 -0.310247 -3.178584 42 1 0 -3.674656 1.985531 2.322998 43 1 0 3.095481 -1.143393 3.228636 44 1 0 -3.115058 4.364797 -1.054177 45 1 0 5.135336 -1.024981 2.246385 46 1 0 3.117383 -0.064793 -1.421900 47 1 0 7.289532 -0.391452 1.238436 48 1 0 5.290724 0.562938 -2.449450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531298 4.239657 6.295503 0.000000 5 N 4.975465 3.364454 6.045415 2.987524 0.000000 6 N 2.561247 5.341367 8.682216 3.078008 4.876956 7 N 5.885800 4.488819 6.301693 2.864230 1.349055 8 N 7.044981 4.506024 5.880888 4.817537 2.186429 9 N 9.345260 12.848196 15.736992 9.505797 11.253891 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569777 2.876075 6.369549 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138979 6.363688 2.815961 5.007962 15 C 1.744572 4.162240 7.820735 2.981313 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260921 9.942678 4.323667 5.696696 19 C 6.536528 2.337062 2.342681 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593084 21 C 5.820155 3.387929 5.775729 4.225242 1.341441 22 C 1.715290 6.012009 10.129727 5.047107 5.832916 23 C 7.480432 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642225 11.096851 5.128686 6.701254 25 C 7.009104 4.999083 6.173609 4.079904 2.086752 26 C 4.698521 8.732672 12.401771 6.498264 7.843705 27 C 4.972871 8.058135 11.025042 4.852092 6.792973 28 C 6.073786 10.007765 13.503492 7.428415 8.888516 29 C 6.290300 9.423032 12.245516 6.034541 7.973397 30 C 6.755978 10.316419 13.431509 7.228062 8.945034 31 C 8.189679 11.715340 14.696612 8.467157 10.206923 32 H 2.789425 2.388257 6.068824 3.304396 4.041813 33 H 3.266481 3.868689 7.410786 2.536626 2.078904 34 H 3.217341 2.282697 6.429240 3.350206 2.061176 35 H 4.400416 4.969119 6.902017 2.509083 5.191869 36 H 4.818657 3.953021 5.428990 3.121179 5.134180 37 H 3.891861 4.676218 7.063297 3.836922 5.915731 38 H 5.159600 4.537283 6.320087 0.973348 2.547328 39 H 6.418897 4.489447 4.494679 2.348217 3.909476 40 H 6.953981 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677663 2.969941 5.834073 4.872679 2.128590 43 H 2.451438 6.818918 11.089974 6.079200 6.630706 44 H 7.964975 5.998186 6.591706 4.683113 3.127517 45 H 4.424201 8.706088 12.639433 6.988217 8.073318 46 H 4.904725 7.434110 10.098593 3.923650 6.120903 47 H 6.774717 10.869668 14.500011 8.468449 9.801548 48 H 7.116438 9.900607 12.364510 6.202323 8.288811 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960580 13.052118 0.000000 10 C 3.212864 2.969905 4.411971 10.374912 0.000000 11 C 2.488273 4.469069 5.834428 10.046927 1.555573 12 C 3.591299 2.427730 3.601601 10.460330 1.547726 13 C 4.647680 3.294075 4.151069 11.797864 1.531821 14 C 2.992469 5.403115 6.896007 10.062956 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082658 4.243378 12.911660 2.561610 17 C 5.450046 3.619080 4.525506 12.160048 2.551310 18 C 1.380651 6.098839 7.853442 6.862629 4.405064 19 C 6.840147 4.972797 4.702723 14.201484 3.854650 20 C 6.787306 4.587939 4.959968 13.510329 3.842446 21 C 6.101785 2.198885 1.322838 12.518654 3.526183 22 C 2.315790 6.493422 7.948679 7.761831 4.760173 23 C 7.360923 5.157993 5.022167 14.445916 4.320777 24 C 2.460618 6.875477 8.792208 5.387743 5.526986 25 C 6.532709 1.321998 1.355525 12.113139 4.072702 26 C 3.739838 8.073450 9.903008 4.831535 6.815487 27 C 2.842033 6.699602 8.797274 4.832310 5.589216 28 C 4.878039 8.965992 10.884209 3.509087 7.921407 29 C 4.226327 7.747049 9.885301 3.508827 6.890271 30 C 5.071021 8.819084 10.875211 2.595990 7.952591 31 C 6.474973 9.978688 12.060574 1.158044 9.282774 32 H 3.328705 4.933723 5.913551 10.941295 2.140817 33 H 3.035353 2.721088 4.204860 9.489672 2.159667 34 H 3.997066 3.302526 3.914461 11.067844 2.200609 35 H 2.751845 5.337170 7.093663 9.272199 2.809910 36 H 4.032470 5.492054 6.787175 11.025310 2.769113 37 H 3.215196 6.409158 7.848757 10.085267 3.494348 38 H 3.798356 2.055042 4.152643 9.742029 1.936747 39 H 5.212522 3.576128 4.907194 11.446005 2.725015 40 H 7.583194 5.776621 5.184800 15.052146 4.715175 41 H 7.523304 5.202406 5.604479 13.909105 4.717944 42 H 6.401402 3.226317 2.155155 13.074466 3.916602 43 H 3.358685 7.324013 8.676297 7.724983 5.770634 44 H 7.265860 2.101910 2.150981 12.362300 4.910845 45 H 4.092478 8.464354 10.136020 5.635981 7.100370 46 H 2.469706 5.934391 8.093978 5.651556 4.806086 47 H 5.842805 9.922901 11.778977 3.488853 8.902495 48 H 4.861621 7.895554 10.096701 3.487799 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494030 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424881 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854393 5.829367 20 C 4.723045 4.816339 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431166 6.002970 5.393878 22 C 3.914111 4.506009 6.162180 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162052 6.512680 24 C 4.940031 5.572431 7.019642 5.312295 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159273 6.717881 8.317084 6.569255 4.720260 27 C 5.225175 5.824370 7.024714 5.364602 4.127701 28 C 7.354377 7.857407 9.422429 7.643477 5.971428 29 C 6.588552 7.106078 8.298942 6.631624 5.513346 30 C 7.537472 8.025569 9.413560 7.669334 6.301404 31 C 8.921390 9.363530 10.722140 8.981336 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033279 35 H 2.160537 4.172176 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735005 3.917207 2.133553 3.577350 4.908379 40 H 5.159448 5.044433 3.426071 5.646109 6.479833 41 H 5.604013 5.735711 3.423558 5.339397 6.999064 42 H 4.941997 2.860827 3.752120 6.229914 5.528641 43 H 4.948876 5.363722 7.158858 5.825772 3.494297 44 H 6.457713 4.456933 4.797646 7.243119 7.037776 45 H 6.334165 6.888050 8.583625 6.863337 4.839154 46 H 4.580790 5.215263 6.173510 4.622996 3.727910 47 H 8.291579 8.765471 10.410265 8.612257 6.866432 48 H 7.060293 7.543191 8.550208 6.972232 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402080 4.185370 6.869803 4.129203 4.805157 22 C 6.652096 7.247076 1.368373 8.007704 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745806 1.475049 9.258108 9.116972 25 C 4.534244 4.153598 7.384463 5.130803 4.785968 26 C 9.125756 9.106614 2.508055 10.487242 10.473687 27 C 8.099200 7.516201 2.484381 9.395355 8.888535 28 C 10.321735 10.101011 3.778912 11.674634 11.479449 29 C 9.422688 8.687732 3.763801 10.700489 10.047367 30 C 10.454064 9.913446 4.266663 11.770854 11.286152 31 C 11.808062 11.139152 5.704594 13.109402 12.500487 32 H 2.765945 3.846525 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659649 5.449165 5.722611 34 H 2.942032 4.210159 4.680627 4.229904 5.209974 35 H 4.551623 3.774516 4.071403 5.567808 4.933604 36 H 3.381424 2.958686 5.335338 4.156494 3.803194 37 H 4.574516 4.589584 4.290077 5.532191 5.540493 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335483 4.693739 7.094890 3.997509 5.204984 43 H 7.567639 8.282152 2.213683 8.914735 9.544902 44 H 5.408494 4.672902 8.125111 5.877461 5.188537 45 H 9.249200 9.498277 2.735440 10.614039 10.840229 46 H 7.330499 6.551093 2.673395 8.581731 7.912432 47 H 11.257770 11.134424 4.655195 12.619608 12.511550 48 H 9.761872 8.771611 4.633866 10.983990 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837636 0.000000 23 C 4.756588 8.826065 0.000000 24 C 7.934320 2.536680 9.768363 0.000000 25 C 2.091511 7.702237 5.217839 8.162786 0.000000 26 C 9.018181 3.022595 11.072159 1.401365 9.328241 27 C 8.099969 3.766753 9.714104 1.400856 7.980333 28 C 10.094461 4.404392 12.174932 2.421961 10.202351 29 C 9.280746 4.948087 10.948937 2.422024 8.981727 30 C 10.212181 5.203034 12.118497 2.791753 10.044081 31 C 11.474508 6.616787 13.395524 4.229700 11.163012 32 H 4.769770 4.230505 4.838548 5.697218 5.924845 33 H 3.245749 3.817189 6.102059 4.692268 3.888669 34 H 2.642764 4.444630 5.188139 5.971787 4.134688 35 H 6.321315 4.869949 5.694306 4.863361 6.510839 36 H 5.984566 5.798471 4.302635 6.375294 6.461713 37 H 6.875158 4.677860 5.930695 5.330840 7.535785 38 H 3.770889 5.622245 5.057093 5.622971 3.251049 39 H 4.680604 7.217165 3.372270 7.354248 4.238203 40 H 4.581327 8.524378 2.163054 9.986766 5.829424 41 H 5.641965 9.388799 2.141532 9.781215 5.300245 42 H 1.081185 6.861766 4.882257 8.273498 3.152428 43 H 7.557384 1.079922 9.796671 2.941688 8.488266 44 H 3.135850 8.551616 5.751295 8.774877 1.080504 45 H 9.162820 2.726980 11.317246 2.161991 9.694794 46 H 7.454577 4.031062 8.803280 2.146684 7.218566 47 H 10.968938 5.068211 13.169585 3.406310 11.139142 48 H 9.609890 5.890333 11.100707 3.406705 9.085857 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531516 8.391744 33 H 5.792497 4.971270 6.891886 6.215570 7.072688 34 H 7.002679 6.439329 8.235032 7.760592 8.567889 35 H 6.183731 4.662324 7.124154 5.845668 6.978160 36 H 7.651033 6.349317 8.708661 7.584841 8.678715 37 H 6.461472 5.534638 7.555093 6.775372 7.690724 38 H 6.961899 5.267014 7.824647 6.356942 7.560510 39 H 8.745052 6.945526 9.631520 8.025127 9.310914 40 H 11.157687 10.230726 12.393445 11.562695 12.577942 41 H 11.162469 9.422375 12.094533 10.502170 11.793663 42 H 9.287596 8.600514 10.443499 9.835985 10.691537 43 H 2.916134 4.304236 4.246811 5.302415 5.276918 44 H 9.947044 8.448430 10.720337 9.340867 10.442133 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398305 3.329253 0.000000 34 H 9.946574 2.562210 1.782545 0.000000 35 H 8.226744 3.061651 4.269412 4.699612 0.000000 36 H 9.963278 2.502437 4.747915 4.521916 1.777485 37 H 9.003326 2.488116 4.909123 4.831506 1.774753 38 H 8.740970 4.038715 2.567894 3.507069 3.450582 39 H 10.467904 4.300906 4.513772 4.670745 3.444591 40 H 13.942983 4.520699 6.127514 4.696287 6.453964 41 H 12.943883 5.785602 6.577217 6.217410 5.484792 42 H 12.000564 4.678432 3.636498 2.534681 6.707158 43 H 6.618988 5.166602 4.632101 5.206471 5.932547 44 H 11.472948 6.864985 4.778287 5.186482 7.124799 45 H 4.587357 6.825837 5.997056 7.006740 6.639161 46 H 4.600729 5.592524 4.467645 5.939424 3.821931 47 H 2.674336 8.951077 7.786622 9.075129 8.138880 48 H 2.673181 8.067933 6.701201 8.300462 6.074057 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095287 4.632515 2.390031 0.000000 40 H 4.975796 6.201098 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205297 6.991503 4.582175 5.346291 4.212405 43 H 6.842733 5.655004 6.600569 8.272124 9.365269 44 H 7.148475 8.296885 3.768106 4.599091 6.604732 45 H 7.950792 6.661191 7.482010 9.248873 11.196668 46 H 5.533200 4.945299 4.345688 5.923621 9.468730 47 H 9.688953 8.460620 8.858929 10.691131 13.301302 48 H 7.840310 7.199100 6.449414 8.003743 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127945 0.000000 43 H 10.431174 7.512995 0.000000 44 H 5.503107 4.168857 9.340955 0.000000 45 H 11.600623 9.310479 2.267123 10.392902 0.000000 46 H 8.400487 8.022461 4.774028 7.655051 4.295394 47 H 13.147671 11.271190 4.702805 11.667624 2.461275 48 H 10.446554 10.255636 6.322287 9.330492 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732276352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000762 -0.000003181 -0.000001884 2 9 0.000000485 -0.000002408 -0.000000176 3 9 -0.000000290 0.000001277 0.000000612 4 8 -0.000000319 0.000001384 0.000000684 5 7 0.000000094 -0.000001274 0.000003113 6 7 0.000000063 -0.000000239 -0.000001498 7 7 -0.000000236 0.000000211 0.000003808 8 7 0.000000083 -0.000001228 0.000005231 9 7 -0.000000529 0.000002740 -0.000001059 10 6 0.000000030 0.000000006 0.000000284 11 6 0.000000114 -0.000000449 -0.000001570 12 6 0.000000211 -0.000001426 0.000001454 13 6 -0.000000096 0.000000374 0.000000383 14 6 -0.000000029 0.000001012 -0.000002764 15 6 0.000000554 -0.000000990 -0.000001822 16 6 0.000000140 -0.000000891 0.000000221 17 6 -0.000000462 0.000001929 0.000000598 18 6 0.000000062 -0.000001168 -0.000001800 19 6 0.000000107 -0.000000593 0.000000183 20 6 -0.000000511 0.000002250 0.000000766 21 6 0.000000056 -0.000001847 0.000003911 22 6 0.000000712 -0.000002765 -0.000001811 23 6 -0.000000214 0.000000979 0.000000545 24 6 0.000000231 -0.000000305 -0.000001546 25 6 -0.000000549 0.000000112 0.000005411 26 6 0.000000453 -0.000001165 -0.000001945 27 6 -0.000000249 0.000001372 -0.000001130 28 6 0.000000182 -0.000000372 -0.000001895 29 6 -0.000000324 0.000002155 -0.000000893 30 6 -0.000000182 0.000001267 -0.000001281 31 6 -0.000000296 0.000002108 -0.000001234 32 1 0.000000393 -0.000001431 -0.000001918 33 1 0.000000196 -0.000001422 0.000001588 34 1 0.000000449 -0.000002597 0.000001031 35 1 -0.000000255 0.000002011 -0.000002390 36 1 -0.000000134 0.000001479 -0.000002693 37 1 0.000000116 0.000000671 -0.000004020 38 1 -0.000000435 0.000001573 0.000001874 39 1 -0.000000620 0.000002897 0.000000822 40 1 0.000000327 -0.000001595 0.000000058 41 1 -0.000000761 0.000003475 0.000000983 42 1 0.000000432 -0.000003157 0.000003468 43 1 0.000000880 -0.000003729 -0.000002059 44 1 -0.000000565 0.000001001 0.000006209 45 1 0.000000620 -0.000002412 -0.000002440 46 1 -0.000000364 0.000001975 -0.000000717 47 1 0.000000330 -0.000001019 -0.000002190 48 1 -0.000000660 0.000003405 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001709 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 0.000000054 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= 1.68D-11 DEPred=-3.95D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.53906763D-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: 0.30728 0.69272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.243219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550706 2.613050 2 9 0 -3.555456 -0.924275 1.740457 3 9 0 -6.938802 -0.986713 -1.491124 4 8 0 -0.783506 0.306804 -1.221877 5 7 0 -2.203778 2.004651 0.784473 6 7 0 1.569203 -1.036959 0.238667 7 7 0 -1.994667 2.742599 -0.325326 8 7 0 -3.829717 3.466297 0.764796 9 7 0 8.696816 0.780419 -1.731136 10 6 0 -1.506663 -0.179501 -0.116719 11 6 0 -0.867568 -1.537872 0.290948 12 6 0 -1.387732 0.834063 1.046896 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783456 -2.491135 -0.903804 15 6 0 0.498719 -1.349545 0.899593 16 6 0 -3.934628 -0.764327 0.453202 17 6 0 -3.420330 -0.237599 -1.803042 18 6 0 2.669096 -0.932663 1.066651 19 6 0 -5.270064 -0.968422 0.152997 20 6 0 -4.752103 -0.433377 -2.158057 21 6 0 -3.306599 2.438590 1.412922 22 6 0 2.416189 -1.173742 2.389664 23 6 0 -5.651867 -0.795519 -1.168825 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993494 3.608018 -0.292604 26 6 0 5.158065 -0.666415 1.223123 27 6 0 4.034249 -0.131973 -0.848395 28 6 0 6.375318 -0.316878 0.660574 29 6 0 5.247059 0.218573 -1.422317 30 6 0 6.420955 0.127795 -0.666382 31 6 0 7.681615 0.489283 -1.256088 32 1 0 -1.519500 -1.969442 1.057607 33 1 0 -0.343399 1.144272 1.131721 34 1 0 -1.718777 0.407363 1.993560 35 1 0 -0.125091 -2.073250 -1.666095 36 1 0 -1.773500 -2.650976 -1.336801 37 1 0 -0.383539 -3.455390 -0.583208 38 1 0 -1.026491 1.241683 -1.341733 39 1 0 -2.695115 0.039246 -2.559144 40 1 0 -5.980299 -1.248883 0.920528 41 1 0 -5.093707 -0.310250 -3.178584 42 1 0 -3.674652 1.985536 2.322999 43 1 0 3.095481 -1.143394 3.228636 44 1 0 -3.115057 4.364795 -1.054181 45 1 0 5.135338 -1.024995 2.246380 46 1 0 3.117381 -0.064780 -1.421895 47 1 0 7.289533 -0.391464 1.238432 48 1 0 5.290722 0.562953 -2.449445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975467 3.364453 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682215 3.078007 4.876955 7 N 5.885801 4.488818 6.301692 2.864230 1.349055 8 N 7.044982 4.506024 5.880891 4.817538 2.186429 9 N 9.345260 12.848195 15.736992 9.505796 11.253888 10 C 3.802590 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569778 2.876075 6.369549 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138980 6.363688 2.815961 5.007962 15 C 1.744572 4.162240 7.820735 2.981313 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282197 17 C 6.219565 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260921 9.942678 4.323667 5.696696 19 C 6.536528 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820156 3.387930 5.775733 4.225243 1.341441 22 C 1.715290 6.012009 10.129727 5.047107 5.832917 23 C 7.480432 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642224 11.096851 5.128685 6.701253 25 C 7.009105 4.999082 6.173610 4.079904 2.086752 26 C 4.698521 8.732673 12.401771 6.498265 7.843707 27 C 4.972871 8.058134 11.025041 4.852090 6.792967 28 C 6.073786 10.007765 13.503492 7.428416 8.888518 29 C 6.290300 9.423030 12.245516 6.034539 7.973391 30 C 6.755977 10.316419 13.431509 7.228061 8.945031 31 C 8.189678 11.715340 14.696612 8.467156 10.206920 32 H 2.789425 2.388258 6.068824 3.304396 4.041813 33 H 3.266482 3.868689 7.410786 2.536626 2.078904 34 H 3.217343 2.282697 6.429240 3.350206 2.061176 35 H 4.400415 4.969119 6.902017 2.509083 5.191868 36 H 4.818657 3.953022 5.428990 3.121179 5.134180 37 H 3.891860 4.676219 7.063296 3.836922 5.915731 38 H 5.159601 4.537283 6.320087 0.973348 2.547328 39 H 6.418898 4.489447 4.494679 2.348217 3.909476 40 H 6.953982 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677664 2.969943 5.834079 4.872680 2.128590 43 H 2.451438 6.818919 11.089974 6.079200 6.630706 44 H 7.964977 5.998185 6.591706 4.683113 3.127517 45 H 4.424201 8.706090 12.639433 6.988219 8.073323 46 H 4.904725 7.434108 10.098592 3.923646 6.120893 47 H 6.774717 10.869669 14.500011 8.468450 9.801551 48 H 7.116438 9.900605 12.364510 6.202320 8.288802 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960578 13.052113 0.000000 10 C 3.212863 2.969904 4.411971 10.374911 0.000000 11 C 2.488273 4.469068 5.834429 10.046927 1.555573 12 C 3.591298 2.427730 3.601601 10.460327 1.547726 13 C 4.647680 3.294074 4.151070 11.797863 1.531821 14 C 2.992469 5.403114 6.896008 10.062957 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082656 4.243380 12.911660 2.561610 17 C 5.450046 3.619079 4.525509 12.160048 2.551310 18 C 1.380651 6.098839 7.853441 6.862629 4.405063 19 C 6.840147 4.972795 4.702725 14.201484 3.854650 20 C 6.787305 4.587938 4.959972 13.510329 3.842446 21 C 6.101784 2.198885 1.322838 12.518650 3.526184 22 C 2.315790 6.493424 7.948679 7.761830 4.760173 23 C 7.360923 5.157991 5.022170 14.445915 4.320777 24 C 2.460619 6.875476 8.792206 5.387743 5.526986 25 C 6.532708 1.321998 1.355525 12.113136 4.072702 26 C 3.739838 8.073453 9.903010 4.831535 6.815487 27 C 2.842034 6.699597 8.797267 4.832310 5.589214 28 C 4.878039 8.965994 10.884210 3.509087 7.921407 29 C 4.226328 7.747044 9.885294 3.508827 6.890269 30 C 5.071022 8.819082 10.875208 2.595990 7.952590 31 C 6.474973 9.978686 12.060570 1.158044 9.282773 32 H 3.328705 4.933723 5.913552 10.941295 2.140817 33 H 3.035352 2.721088 4.204860 9.489670 2.159667 34 H 3.997065 3.302526 3.914461 11.067842 2.200609 35 H 2.751845 5.337169 7.093664 9.272200 2.809910 36 H 4.032470 5.492052 6.787176 11.025311 2.769113 37 H 3.215196 6.409157 7.848758 10.085269 3.494348 38 H 3.798356 2.055042 4.152644 9.742027 1.936747 39 H 5.212521 3.576127 4.907197 11.446005 2.725015 40 H 7.583194 5.776620 5.184802 15.052146 4.715175 41 H 7.523303 5.202405 5.604483 13.909105 4.717944 42 H 6.401401 3.226317 2.155155 13.074461 3.916604 43 H 3.358685 7.324015 8.676297 7.724982 5.770634 44 H 7.265859 2.101910 2.150981 12.362297 4.910845 45 H 4.092477 8.464361 10.136025 5.635981 7.100371 46 H 2.469708 5.934380 8.093967 5.651556 4.806082 47 H 5.842804 9.922906 11.778980 3.488853 8.902496 48 H 4.861622 7.895544 10.096690 3.487799 7.224769 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548535 3.660883 1.395490 3.583317 4.888722 18 C 3.670965 4.424880 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854394 5.829367 20 C 4.723044 4.816339 2.436794 4.643025 6.144893 21 C 4.797910 2.527950 3.431168 6.002971 5.393878 22 C 3.914111 4.506009 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162052 6.512680 24 C 4.940031 5.572429 7.019642 5.312296 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159273 6.717883 8.317085 6.569254 4.720259 27 C 5.225176 5.824365 7.024713 5.364606 4.127701 28 C 7.354376 7.857408 9.422429 7.643476 5.971428 29 C 6.588553 7.106074 8.298941 6.631627 5.513346 30 C 7.537472 8.025567 9.413560 7.669335 6.301404 31 C 8.921390 9.363528 10.722140 8.981337 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033279 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735004 3.917207 2.133553 3.577349 4.908378 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604013 5.735712 3.423558 5.339396 6.999063 42 H 4.941998 2.860827 3.752123 6.229916 5.528641 43 H 4.948876 5.363722 7.158859 5.825771 3.494297 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334164 6.888054 8.583626 6.863333 4.839153 46 H 4.580791 5.215255 6.173508 4.623002 3.727911 47 H 8.291578 8.765473 10.410266 8.612255 6.866432 48 H 7.060294 7.543185 8.550206 6.972237 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402082 4.185373 6.869802 4.129205 4.805161 22 C 6.652097 7.247076 1.368373 8.007704 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745805 1.475049 9.258107 9.116972 25 C 4.534243 4.153599 7.384463 5.130803 4.785969 26 C 9.125757 9.106615 2.508055 10.487242 10.473687 27 C 8.099199 7.516200 2.484381 9.395354 8.888534 28 C 10.321735 10.101011 3.778912 11.674634 11.479449 29 C 9.422687 8.687731 3.763801 10.700488 10.047367 30 C 10.454064 9.913446 4.266664 11.770853 11.286152 31 C 11.808061 11.139152 5.704594 13.109401 12.500487 32 H 2.765945 3.846524 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659648 5.449165 5.722612 34 H 2.942032 4.210159 4.680627 4.229904 5.209974 35 H 4.551623 3.774516 4.071402 5.567808 4.933604 36 H 3.381424 2.958686 5.335338 4.156494 3.803194 37 H 4.574517 4.589583 4.290077 5.532191 5.540493 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335487 4.693742 7.094888 3.997513 5.204988 43 H 7.567639 8.282152 2.213683 8.914736 9.544902 44 H 5.408493 4.672902 8.125111 5.877460 5.188537 45 H 9.249201 9.498277 2.735440 10.614039 10.840229 46 H 7.330497 6.551092 2.673395 8.581730 7.912431 47 H 11.257771 11.134424 4.655195 12.619608 12.511550 48 H 9.761870 8.771610 4.633866 10.983989 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837636 0.000000 23 C 4.756591 8.826065 0.000000 24 C 7.934318 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217839 8.162785 0.000000 26 C 9.018182 3.022595 11.072159 1.401365 9.328244 27 C 8.099963 3.766753 9.714103 1.400856 7.980327 28 C 10.094461 4.404392 12.174932 2.421961 10.202353 29 C 9.280739 4.948086 10.948937 2.422024 8.981721 30 C 10.212178 5.203034 12.118497 2.791753 10.044079 31 C 11.474504 6.616786 13.395524 4.229700 11.163009 32 H 4.769771 4.230505 4.838548 5.697218 5.924845 33 H 3.245749 3.817190 6.102059 4.692266 3.888669 34 H 2.642764 4.444631 5.188139 5.971786 4.134688 35 H 6.321316 4.869949 5.694306 4.863361 6.510839 36 H 5.984567 5.798470 4.302635 6.375295 6.461713 37 H 6.875159 4.677859 5.930695 5.330841 7.535785 38 H 3.770889 5.622246 5.057093 5.622971 3.251049 39 H 4.680607 7.217166 3.372270 7.354248 4.238204 40 H 4.581329 8.524378 2.163054 9.986766 5.829423 41 H 5.641968 9.388799 2.141532 9.781215 5.300246 42 H 1.081185 6.861765 4.882262 8.273495 3.152428 43 H 7.557384 1.079922 9.796671 2.941688 8.488266 44 H 3.135850 8.551617 5.751294 8.774876 1.080504 45 H 9.162825 2.726980 11.317246 2.161991 9.694801 46 H 7.454567 4.031061 8.803279 2.146684 7.218555 47 H 10.968941 5.068212 13.169585 3.406310 11.139146 48 H 9.609881 5.890333 11.100706 3.406705 9.085847 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792500 4.971264 6.891887 6.215565 7.072686 34 H 7.002681 6.439325 8.235033 7.760588 8.567887 35 H 6.183729 4.662327 7.124153 5.845671 6.978161 36 H 7.651032 6.349320 8.708660 7.584844 8.678716 37 H 6.461470 5.534643 7.555091 6.775377 7.690726 38 H 6.961901 5.267011 7.824649 6.356939 7.560509 39 H 8.745052 6.945525 9.631520 8.025126 9.310914 40 H 11.157687 10.230725 12.393445 11.562694 12.577942 41 H 11.162469 9.422375 12.094533 10.502170 11.793663 42 H 9.287597 8.600508 10.443499 9.835978 10.691533 43 H 2.916135 4.304235 4.246811 5.302414 5.276918 44 H 9.947047 8.448423 10.720339 9.340860 10.442130 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398303 3.329253 0.000000 34 H 9.946572 2.562210 1.782545 0.000000 35 H 8.226745 3.061651 4.269412 4.699611 0.000000 36 H 9.963279 2.502437 4.747915 4.521916 1.777485 37 H 9.003328 2.488117 4.909122 4.831506 1.774753 38 H 8.740969 4.038715 2.567894 3.507069 3.450581 39 H 10.467904 4.300906 4.513772 4.670745 3.444590 40 H 13.942982 4.520699 6.127514 4.696287 6.453965 41 H 12.943883 5.785602 6.577217 6.217410 5.484792 42 H 12.000559 4.678434 3.636497 2.534680 6.707160 43 H 6.618988 5.166602 4.632102 5.206471 5.932546 44 H 11.472946 6.864985 4.778287 5.186482 7.124799 45 H 4.587357 6.825835 5.997061 7.006744 6.639157 46 H 4.600729 5.592525 4.467635 5.939417 3.821938 47 H 2.674336 8.951077 7.786625 9.075131 8.138877 48 H 2.673181 8.067934 6.701193 8.300456 6.074062 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095286 4.632514 2.390031 0.000000 40 H 4.975797 6.201098 5.988402 4.955787 0.000000 41 H 4.460374 6.230053 4.724909 2.501819 4.297649 42 H 6.205300 6.991505 4.582176 5.346294 4.212410 43 H 6.842733 5.655003 6.600569 8.272124 9.365269 44 H 7.148475 8.296885 3.768106 4.599091 6.604731 45 H 7.950788 6.661185 7.482013 9.248874 11.196668 46 H 5.533206 4.945308 4.345681 5.923619 9.468728 47 H 9.688951 8.460617 8.858932 10.691131 13.301303 48 H 7.840315 7.199108 6.449408 8.003742 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127949 0.000000 43 H 10.431174 7.512994 0.000000 44 H 5.503108 4.168857 9.340956 0.000000 45 H 11.600623 9.310482 2.267126 10.392909 0.000000 46 H 8.400487 8.022452 4.774026 7.655040 4.295394 47 H 13.147671 11.271191 4.702805 11.667629 2.461276 48 H 10.446554 10.255627 6.322286 9.330481 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732133984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2356 2249. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000726 -0.000003173 -0.000001796 2 9 0.000000509 -0.000002450 -0.000000119 3 9 -0.000000248 0.000001287 0.000000621 4 8 -0.000000300 0.000001363 0.000000674 5 7 0.000000126 -0.000001318 0.000003240 6 7 0.000000289 -0.000000186 -0.000001435 7 7 -0.000000079 0.000000427 0.000003767 8 7 0.000000111 -0.000001439 0.000005141 9 7 -0.000000500 0.000002725 -0.000001088 10 6 0.000000065 0.000000005 0.000000209 11 6 0.000000072 -0.000000466 -0.000001621 12 6 0.000000242 -0.000001472 0.000001438 13 6 -0.000000003 0.000000386 0.000000403 14 6 -0.000000033 0.000001018 -0.000002759 15 6 0.000000517 -0.000001024 -0.000001815 16 6 0.000000042 -0.000000916 0.000000243 17 6 -0.000000524 0.000001951 0.000000508 18 6 0.000000065 -0.000001139 -0.000001833 19 6 0.000000086 -0.000000618 0.000000147 20 6 -0.000000537 0.000002265 0.000000800 21 6 -0.000000180 -0.000001750 0.000003826 22 6 0.000000736 -0.000002748 -0.000001965 23 6 -0.000000209 0.000000986 0.000000534 24 6 0.000000170 -0.000000305 -0.000001528 25 6 -0.000000610 0.000000164 0.000005530 26 6 0.000000364 -0.000001021 -0.000001951 27 6 -0.000000216 0.000001224 -0.000001090 28 6 0.000000158 -0.000000275 -0.000001784 29 6 -0.000000391 0.000002007 -0.000000972 30 6 -0.000000224 0.000001251 -0.000001283 31 6 -0.000000246 0.000002136 -0.000001242 32 1 0.000000377 -0.000001440 -0.000001894 33 1 0.000000228 -0.000001414 0.000001589 34 1 0.000000428 -0.000002617 0.000001069 35 1 -0.000000250 0.000002023 -0.000002391 36 1 -0.000000144 0.000001481 -0.000002694 37 1 0.000000117 0.000000667 -0.000004016 38 1 -0.000000456 0.000001582 0.000001903 39 1 -0.000000611 0.000002921 0.000000825 40 1 0.000000338 -0.000001604 0.000000053 41 1 -0.000000751 0.000003492 0.000001001 42 1 0.000000436 -0.000003196 0.000003436 43 1 0.000000864 -0.000003741 -0.000002062 44 1 -0.000000539 0.000000992 0.000006227 45 1 0.000000619 -0.000002317 -0.000002400 46 1 -0.000000327 0.000001893 -0.000000744 47 1 0.000000330 -0.000000930 -0.000002158 48 1 -0.000000637 0.000003315 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000120 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= -1.32D-11 DEPred=-7.24D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.99801426D-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: 0.31330 0.68670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10251 0.00000 -0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 0.00000 0.00000 2.08719 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 -0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10048 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 0.00000 -0.00000 0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 -0.00000 0.00000 3.12660 D5 -2.90007 0.00000 0.00000 -0.00000 -0.00000 -2.90007 D6 -0.82120 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00400 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 -0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 -0.00000 0.00000 -0.00000 -3.12663 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95707 -0.00000 -0.00000 -0.00000 -0.00000 -2.95708 D90 0.18459 -0.00000 -0.00000 -0.00000 -0.00000 0.18459 D91 0.19268 -0.00000 -0.00000 -0.00000 -0.00000 0.19268 D92 -2.94884 -0.00000 -0.00000 -0.00000 -0.00001 -2.94884 D93 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.412965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550703 2.613050 2 9 0 -3.555457 -0.924278 1.740456 3 9 0 -6.938801 -0.986713 -1.491126 4 8 0 -0.783505 0.306806 -1.221876 5 7 0 -2.203780 2.004650 0.784475 6 7 0 1.569204 -1.036959 0.238667 7 7 0 -1.994668 2.742600 -0.325323 8 7 0 -3.829720 3.466295 0.764799 9 7 0 8.696818 0.780413 -1.731138 10 6 0 -1.506663 -0.179500 -0.116719 11 6 0 -0.867568 -1.537871 0.290948 12 6 0 -1.387733 0.834062 1.046898 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783455 -2.491134 -0.903805 15 6 0 0.498719 -1.349544 0.899592 16 6 0 -3.934628 -0.764328 0.453201 17 6 0 -3.420330 -0.237597 -1.803042 18 6 0 2.669096 -0.932662 1.066650 19 6 0 -5.270064 -0.968423 0.152995 20 6 0 -4.752102 -0.433375 -2.158058 21 6 0 -3.306601 2.438588 1.412924 22 6 0 2.416189 -1.173739 2.389664 23 6 0 -5.651866 -0.795519 -1.168827 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993496 3.608018 -0.292600 26 6 0 5.158065 -0.666408 1.223125 27 6 0 4.034251 -0.131980 -0.848398 28 6 0 6.375318 -0.316873 0.660575 29 6 0 5.247060 0.218564 -1.422320 30 6 0 6.420956 0.127792 -0.666383 31 6 0 7.681616 0.489279 -1.256089 32 1 0 -1.519500 -1.969442 1.057606 33 1 0 -0.343400 1.144272 1.131723 34 1 0 -1.718779 0.407361 1.993561 35 1 0 -0.125091 -2.073247 -1.666096 36 1 0 -1.773499 -2.650975 -1.336802 37 1 0 -0.383537 -3.455388 -0.583210 38 1 0 -1.026491 1.241685 -1.341731 39 1 0 -2.695114 0.039250 -2.559144 40 1 0 -5.980299 -1.248885 0.920525 41 1 0 -5.093706 -0.310247 -3.178585 42 1 0 -3.674655 1.985532 2.323000 43 1 0 3.095481 -1.143390 3.228636 44 1 0 -3.115059 4.364796 -1.054177 45 1 0 5.135337 -1.024983 2.246384 46 1 0 3.117383 -0.064791 -1.421900 47 1 0 7.289532 -0.391455 1.238435 48 1 0 5.290724 0.562939 -2.449450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975464 3.364454 6.045415 2.987524 0.000000 6 N 2.561247 5.341368 8.682215 3.078008 4.876956 7 N 5.885799 4.488819 6.301692 2.864230 1.349055 8 N 7.044980 4.506024 5.880890 4.817538 2.186429 9 N 9.345261 12.848197 15.736992 9.505797 11.253892 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569776 2.876075 6.369549 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138979 6.363688 2.815961 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260922 9.942678 4.323666 5.696696 19 C 6.536528 2.337062 2.342681 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593084 21 C 5.820154 3.387930 5.775731 4.225243 1.341442 22 C 1.715290 6.012009 10.129727 5.047106 5.832915 23 C 7.480432 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642226 11.096851 5.128685 6.701254 25 C 7.009102 4.999082 6.173610 4.079904 2.086752 26 C 4.698521 8.732673 12.401771 6.498264 7.843706 27 C 4.972872 8.058136 11.025042 4.852092 6.792973 28 C 6.073786 10.007766 13.503492 7.428415 8.888517 29 C 6.290300 9.423033 12.245516 6.034541 7.973398 30 C 6.755978 10.316420 13.431509 7.228062 8.945035 31 C 8.189679 11.715341 14.696612 8.467157 10.206924 32 H 2.789426 2.388257 6.068824 3.304396 4.041813 33 H 3.266479 3.868690 7.410786 2.536626 2.078904 34 H 3.217341 2.282697 6.429240 3.350206 2.061176 35 H 4.400416 4.969118 6.902016 2.509083 5.191868 36 H 4.818658 3.953020 5.428990 3.121180 5.134180 37 H 3.891862 4.676218 7.063296 3.836922 5.915730 38 H 5.159599 4.537283 6.320086 0.973348 2.547328 39 H 6.418897 4.489447 4.494679 2.348217 3.909476 40 H 6.953982 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677662 2.969942 5.834077 4.872680 2.128590 43 H 2.451438 6.818919 11.089974 6.079199 6.630704 44 H 7.964974 5.998185 6.591706 4.683113 3.127517 45 H 4.424201 8.706089 12.639433 6.988217 8.073319 46 H 4.904726 7.434110 10.098593 3.923649 6.120903 47 H 6.774717 10.869669 14.500011 8.468449 9.801549 48 H 7.116438 9.900608 12.364510 6.202323 8.288811 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960582 13.052119 0.000000 10 C 3.212864 2.969905 4.411971 10.374913 0.000000 11 C 2.488273 4.469069 5.834429 10.046927 1.555573 12 C 3.591300 2.427731 3.601601 10.460331 1.547726 13 C 4.647680 3.294074 4.151070 11.797864 1.531821 14 C 2.992469 5.403114 6.896008 10.062955 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082657 4.243380 12.911661 2.561610 17 C 5.450046 3.619079 4.525508 12.160049 2.551310 18 C 1.380651 6.098839 7.853442 6.862629 4.405063 19 C 6.840148 4.972796 4.702725 14.201485 3.854650 20 C 6.787305 4.587938 4.959971 13.510329 3.842446 21 C 6.101785 2.198885 1.322838 12.518656 3.526184 22 C 2.315790 6.493422 7.948678 7.761831 4.760172 23 C 7.360923 5.157992 5.022169 14.445916 4.320777 24 C 2.460619 6.875478 8.792208 5.387743 5.526986 25 C 6.532710 1.321998 1.355525 12.113141 4.072703 26 C 3.739838 8.073451 9.903008 4.831535 6.815487 27 C 2.842033 6.699603 8.797274 4.832310 5.589216 28 C 4.878039 8.965993 10.884210 3.509087 7.921407 29 C 4.226328 7.747050 9.885302 3.508827 6.890271 30 C 5.071021 8.819085 10.875212 2.595990 7.952591 31 C 6.474973 9.978690 12.060575 1.158044 9.282775 32 H 3.328705 4.933723 5.913552 10.941295 2.140817 33 H 3.035354 2.721088 4.204860 9.489674 2.159667 34 H 3.997067 3.302526 3.914461 11.067846 2.200609 35 H 2.751845 5.337169 7.093663 9.272199 2.809909 36 H 4.032470 5.492053 6.787176 11.025310 2.769113 37 H 3.215195 6.409158 7.848758 10.085267 3.494348 38 H 3.798356 2.055042 4.152644 9.742030 1.936747 39 H 5.212521 3.576127 4.907196 11.446005 2.725015 40 H 7.583194 5.776620 5.184801 15.052147 4.715175 41 H 7.523303 5.202405 5.604481 13.909105 4.717944 42 H 6.401402 3.226317 2.155155 13.074467 3.916603 43 H 3.358685 7.324012 8.676295 7.724982 5.770633 44 H 7.265860 2.101910 2.150981 12.362302 4.910845 45 H 4.092478 8.464356 10.136020 5.635981 7.100370 46 H 2.469707 5.934391 8.093977 5.651557 4.806086 47 H 5.842805 9.922903 11.778978 3.488853 8.902495 48 H 4.861621 7.895554 10.096701 3.487799 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548535 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424881 5.880402 4.269852 2.216356 19 C 4.441315 4.372700 2.449605 4.854393 5.829367 20 C 4.723045 4.816339 2.436794 4.643025 6.144894 21 C 4.797910 2.527951 3.431167 6.002971 5.393878 22 C 3.914111 4.506008 6.162180 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162051 6.512680 24 C 4.940031 5.572431 7.019642 5.312295 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159273 6.717882 8.317084 6.569255 4.720259 27 C 5.225176 5.824370 7.024714 5.364603 4.127701 28 C 7.354377 7.857408 9.422429 7.643476 5.971428 29 C 6.588553 7.106079 8.298943 6.631624 5.513346 30 C 7.537472 8.025570 9.413560 7.669334 6.301404 31 C 8.921390 9.363531 10.722141 8.981336 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203668 3.033279 35 H 2.160537 4.172176 3.510134 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162246 4.697344 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766269 3.750236 39 H 3.735005 3.917207 2.133553 3.577349 4.908378 40 H 5.159448 5.044433 3.426071 5.646109 6.479834 41 H 5.604013 5.735711 3.423558 5.339397 6.999063 42 H 4.941998 2.860827 3.752122 6.229915 5.528642 43 H 4.948876 5.363721 7.158858 5.825772 3.494297 44 H 6.457713 4.456933 4.797645 7.243119 7.037776 45 H 6.334165 6.888051 8.583626 6.863336 4.839154 46 H 4.580790 5.215263 6.173510 4.622997 3.727910 47 H 8.291579 8.765472 10.410265 8.612256 6.866432 48 H 7.060293 7.543192 8.550208 6.972233 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185372 6.869803 4.129205 4.805159 22 C 6.652097 7.247076 1.368373 8.007704 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534244 4.153598 7.384463 5.130803 4.785968 26 C 9.125757 9.106614 2.508055 10.487243 10.473687 27 C 8.099201 7.516201 2.484381 9.395355 8.888534 28 C 10.321735 10.101011 3.778912 11.674634 11.479449 29 C 9.422689 8.687732 3.763801 10.700489 10.047367 30 C 10.454065 9.913446 4.266664 11.770854 11.286152 31 C 11.808062 11.139152 5.704594 13.109402 12.500487 32 H 2.765945 3.846525 4.315012 3.985861 4.811416 33 H 4.123113 4.471007 3.659648 5.449165 5.722612 34 H 2.942032 4.210159 4.680628 4.229904 5.209974 35 H 4.551622 3.774516 4.071402 5.567807 4.933604 36 H 3.381423 2.958686 5.335338 4.156493 3.803194 37 H 4.574516 4.589584 4.290077 5.532191 5.540493 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335486 4.693741 7.094889 3.997512 5.204986 43 H 7.567639 8.282151 2.213683 8.914736 9.544902 44 H 5.408493 4.672902 8.125111 5.877461 5.188537 45 H 9.249200 9.498276 2.735441 10.614039 10.840228 46 H 7.330499 6.551093 2.673395 8.581731 7.912432 47 H 11.257771 11.134424 4.655195 12.619608 12.511550 48 H 9.761872 8.771611 4.633866 10.983990 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756590 8.826065 0.000000 24 C 7.934321 2.536680 9.768362 0.000000 25 C 2.091510 7.702236 5.217839 8.162787 0.000000 26 C 9.018182 3.022595 11.072159 1.401365 9.328242 27 C 8.099970 3.766753 9.714104 1.400857 7.980334 28 C 10.094462 4.404392 12.174932 2.421961 10.202353 29 C 9.280746 4.948087 10.948937 2.422024 8.981728 30 C 10.212182 5.203034 12.118497 2.791753 10.044083 31 C 11.474509 6.616787 13.395524 4.229700 11.163013 32 H 4.769771 4.230505 4.838549 5.697218 5.924845 33 H 3.245749 3.817188 6.102059 4.692268 3.888670 34 H 2.642764 4.444630 5.188139 5.971788 4.134688 35 H 6.321316 4.869950 5.694306 4.863361 6.510839 36 H 5.984567 5.798471 4.302634 6.375294 6.461714 37 H 6.875159 4.677860 5.930695 5.330840 7.535785 38 H 3.770889 5.622244 5.057093 5.622971 3.251049 39 H 4.680605 7.217165 3.372270 7.354247 4.238203 40 H 4.581329 8.524379 2.163054 9.986766 5.829424 41 H 5.641967 9.388799 2.141532 9.781215 5.300245 42 H 1.081185 6.861765 4.882260 8.273498 3.152428 43 H 7.557382 1.079922 9.796671 2.941688 8.488264 44 H 3.135850 8.551615 5.751294 8.774877 1.080504 45 H 9.162821 2.726980 11.317246 2.161991 9.694796 46 H 7.454576 4.031061 8.803280 2.146684 7.218566 47 H 10.968939 5.068211 13.169585 3.406310 11.139144 48 H 9.609891 5.890333 11.100707 3.406705 9.085858 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531517 8.391744 33 H 5.792498 4.971270 6.891887 6.215571 7.072689 34 H 7.002680 6.439330 8.235033 7.760593 8.567890 35 H 6.183731 4.662324 7.124154 5.845668 6.978161 36 H 7.651033 6.349317 8.708661 7.584842 8.678715 37 H 6.461471 5.534638 7.555092 6.775372 7.690724 38 H 6.961899 5.267014 7.824648 6.356943 7.560510 39 H 8.745052 6.945525 9.631519 8.025127 9.310914 40 H 11.157688 10.230727 12.393446 11.562696 12.577942 41 H 11.162469 9.422375 12.094533 10.502169 11.793663 42 H 9.287597 8.600514 10.443500 9.835985 10.691537 43 H 2.916134 4.304235 4.246811 5.302415 5.276918 44 H 9.947045 8.448430 10.720338 9.340868 10.442134 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398307 3.329252 0.000000 34 H 9.946575 2.562209 1.782545 0.000000 35 H 8.226744 3.061651 4.269413 4.699611 0.000000 36 H 9.963278 2.502437 4.747915 4.521916 1.777485 37 H 9.003325 2.488117 4.909122 4.831506 1.774753 38 H 8.740971 4.038715 2.567894 3.507069 3.450582 39 H 10.467904 4.300907 4.513772 4.670745 3.444590 40 H 13.942983 4.520699 6.127514 4.696287 6.453964 41 H 12.943882 5.785603 6.577217 6.217410 5.484791 42 H 12.000564 4.678433 3.636498 2.534680 6.707159 43 H 6.618988 5.166602 4.632099 5.206471 5.932547 44 H 11.472950 6.864985 4.778287 5.186482 7.124799 45 H 4.587357 6.825836 5.997057 7.006742 6.639160 46 H 4.600729 5.592524 4.467644 5.939424 3.821932 47 H 2.674336 8.951077 7.786623 9.075130 8.138879 48 H 2.673181 8.067933 6.701202 8.300463 6.074058 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963691 4.801171 0.000000 39 H 3.095287 4.632515 2.390031 0.000000 40 H 4.975796 6.201098 5.988402 4.955788 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205299 6.991504 4.582176 5.346293 4.212408 43 H 6.842733 5.655004 6.600567 8.272123 9.365270 44 H 7.148475 8.296885 3.768106 4.599091 6.604731 45 H 7.950791 6.661189 7.482010 9.248873 11.196668 46 H 5.533201 4.945300 4.345688 5.923620 9.468730 47 H 9.688953 8.460619 8.858930 10.691130 13.301303 48 H 7.840311 7.199101 6.449414 8.003743 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127948 0.000000 43 H 10.431174 7.512993 0.000000 44 H 5.503107 4.168857 9.340953 0.000000 45 H 11.600623 9.310479 2.267124 10.392903 0.000000 46 H 8.400487 8.022461 4.774027 7.655050 4.295394 47 H 13.147671 11.271191 4.702805 11.667626 2.461276 48 H 10.446554 10.255636 6.322287 9.330493 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731812020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2795 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000758 -0.000003150 -0.000002122 2 9 0.000000473 -0.000002408 -0.000000178 3 9 -0.000000351 0.000001272 0.000000600 4 8 -0.000000367 0.000001453 0.000000687 5 7 -0.000000083 -0.000000961 0.000003013 6 7 0.000000059 -0.000000198 -0.000001570 7 7 -0.000000351 0.000000125 0.000004144 8 7 -0.000000266 -0.000001157 0.000005363 9 7 -0.000000419 0.000002782 -0.000001119 10 6 -0.000000061 -0.000000038 0.000000300 11 6 0.000000225 -0.000000429 -0.000001503 12 6 0.000000170 -0.000001330 0.000001495 13 6 -0.000000178 0.000000325 0.000000308 14 6 -0.000000044 0.000001027 -0.000002735 15 6 0.000000096 -0.000001137 -0.000001598 16 6 0.000000302 -0.000000841 0.000000053 17 6 -0.000000344 0.000001917 0.000000810 18 6 0.000000572 -0.000001098 -0.000001610 19 6 0.000000121 -0.000000612 0.000000284 20 6 -0.000000470 0.000002275 0.000000710 21 6 0.000000426 -0.000002262 0.000003960 22 6 0.000000664 -0.000002778 -0.000001920 23 6 -0.000000244 0.000000977 0.000000526 24 6 0.000000136 -0.000000302 -0.000001610 25 6 -0.000000150 0.000000087 0.000005083 26 6 0.000000348 -0.000001157 -0.000001986 27 6 -0.000000166 0.000001334 -0.000001026 28 6 0.000000218 -0.000000327 -0.000001932 29 6 -0.000000311 0.000002127 -0.000000883 30 6 -0.000000134 0.000001295 -0.000001352 31 6 -0.000000543 0.000002027 -0.000001102 32 1 0.000000455 -0.000001415 -0.000001975 33 1 0.000000145 -0.000001440 0.000001599 34 1 0.000000484 -0.000002571 0.000000990 35 1 -0.000000260 0.000001996 -0.000002410 36 1 -0.000000112 0.000001478 -0.000002696 37 1 0.000000117 0.000000658 -0.000004033 38 1 -0.000000393 0.000001513 0.000001857 39 1 -0.000000659 0.000002892 0.000000822 40 1 0.000000305 -0.000001601 0.000000060 41 1 -0.000000776 0.000003479 0.000000975 42 1 0.000000405 -0.000003109 0.000003421 43 1 0.000000903 -0.000003735 -0.000002057 44 1 -0.000000617 0.000001079 0.000006186 45 1 0.000000625 -0.000002393 -0.000002415 46 1 -0.000000365 0.000001958 -0.000000750 47 1 0.000000318 -0.000000994 -0.000002176 48 1 -0.000000659 0.000003371 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001709 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 0.000000042 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= 4.55D-12 DEPred=-1.41D-11 R=-3.22D-01 Trust test=-3.22D-01 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.77643914D-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=F Rises=F RFO-DIIS coefs: 0.89568 0.10432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.230252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550705 2.613051 2 9 0 -3.555457 -0.924277 1.740456 3 9 0 -6.938801 -0.986713 -1.491128 4 8 0 -0.783505 0.306806 -1.221874 5 7 0 -2.203780 2.004651 0.784475 6 7 0 1.569204 -1.036959 0.238668 7 7 0 -1.994666 2.742601 -0.325322 8 7 0 -3.829722 3.466294 0.764795 9 7 0 8.696816 0.780415 -1.731140 10 6 0 -1.506663 -0.179500 -0.116717 11 6 0 -0.867568 -1.537871 0.290950 12 6 0 -1.387734 0.834063 1.046899 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783455 -2.491134 -0.903802 15 6 0 0.498719 -1.349544 0.899594 16 6 0 -3.934628 -0.764328 0.453201 17 6 0 -3.420329 -0.237597 -1.803041 18 6 0 2.669097 -0.932663 1.066651 19 6 0 -5.270064 -0.968423 0.152995 20 6 0 -4.752101 -0.433375 -2.158058 21 6 0 -3.306604 2.438587 1.412921 22 6 0 2.416191 -1.173741 2.389665 23 6 0 -5.651866 -0.795519 -1.168827 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993495 3.608019 -0.292602 26 6 0 5.158066 -0.666412 1.223123 27 6 0 4.034250 -0.131977 -0.848397 28 6 0 6.375319 -0.316875 0.660573 29 6 0 5.247059 0.218568 -1.422319 30 6 0 6.420955 0.127793 -0.666384 31 6 0 7.681615 0.489281 -1.256091 32 1 0 -1.519499 -1.969442 1.057609 33 1 0 -0.343401 1.144273 1.131725 34 1 0 -1.718780 0.407362 1.993562 35 1 0 -0.125091 -2.073248 -1.666094 36 1 0 -1.773500 -2.650975 -1.336799 37 1 0 -0.383538 -3.455388 -0.583208 38 1 0 -1.026490 1.241685 -1.341730 39 1 0 -2.695113 0.039249 -2.559143 40 1 0 -5.980299 -1.248885 0.920525 41 1 0 -5.093705 -0.310247 -3.178585 42 1 0 -3.674660 1.985531 2.322996 43 1 0 3.095483 -1.143394 3.228636 44 1 0 -3.115056 4.364797 -1.054179 45 1 0 5.135338 -1.024989 2.246382 46 1 0 3.117381 -0.064787 -1.421897 47 1 0 7.289533 -0.391459 1.238432 48 1 0 5.290722 0.562945 -2.449448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531298 4.239657 6.295503 0.000000 5 N 4.975468 3.364454 6.045415 2.987524 0.000000 6 N 2.561247 5.341368 8.682215 3.078007 4.876956 7 N 5.885801 4.488820 6.301694 2.864230 1.349055 8 N 7.044984 4.506024 5.880887 4.817536 2.186429 9 N 9.345260 12.848197 15.736990 9.505795 11.253891 10 C 3.802590 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569779 2.876075 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138978 6.363687 2.815961 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942678 4.323666 5.696698 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593083 21 C 5.820158 3.387929 5.775728 4.225241 1.341441 22 C 1.715290 6.012012 10.129728 5.047106 5.832919 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642227 11.096851 5.128685 6.701255 25 C 7.009105 4.999084 6.173610 4.079903 2.086752 26 C 4.698521 8.732675 12.401771 6.498263 7.843708 27 C 4.972871 8.058136 11.025040 4.852090 6.792972 28 C 6.073786 10.007767 13.503491 7.428415 8.888519 29 C 6.290300 9.423032 12.245514 6.034539 7.973396 30 C 6.755978 10.316421 13.431508 7.228060 8.945035 31 C 8.189678 11.715342 14.696610 8.467155 10.206923 32 H 2.789425 2.388258 6.068825 3.304396 4.041813 33 H 3.266482 3.868689 7.410786 2.536626 2.078904 34 H 3.217345 2.282697 6.429239 3.350206 2.061176 35 H 4.400415 4.969118 6.902015 2.509083 5.191868 36 H 4.818657 3.953019 5.428989 3.121180 5.134180 37 H 3.891860 4.676218 7.063296 3.836922 5.915731 38 H 5.159600 4.537284 6.320087 0.973348 2.547327 39 H 6.418898 4.489447 4.494679 2.348216 3.909475 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423676 42 H 5.677667 2.969940 5.834071 4.872678 2.128590 43 H 2.451438 6.818922 11.089976 6.079199 6.630708 44 H 7.964976 5.998187 6.591707 4.683113 3.127517 45 H 4.424201 8.706092 12.639433 6.988217 8.073323 46 H 4.904725 7.434109 10.098591 3.923647 6.120899 47 H 6.774718 10.869671 14.500011 8.468449 9.801552 48 H 7.116438 9.900607 12.364507 6.202320 8.288808 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960578 13.052118 0.000000 10 C 3.212864 2.969905 4.411970 10.374911 0.000000 11 C 2.488273 4.469069 5.834428 10.046926 1.555573 12 C 3.591300 2.427730 3.601601 10.460331 1.547726 13 C 4.647680 3.294076 4.151068 11.797863 1.531821 14 C 2.992469 5.403115 6.896006 10.062955 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082659 4.243378 12.911660 2.561610 17 C 5.450045 3.619081 4.525505 12.160046 2.551310 18 C 1.380651 6.098839 7.853444 6.862628 4.405064 19 C 6.840148 4.972798 4.702723 14.201483 3.854650 20 C 6.787305 4.587940 4.959967 13.510326 3.842446 21 C 6.101786 2.198885 1.322838 12.518656 3.526182 22 C 2.315790 6.493423 7.948682 7.761831 4.760173 23 C 7.360922 5.157994 5.022166 14.445914 4.320777 24 C 2.460619 6.875477 8.792209 5.387743 5.526986 25 C 6.532709 1.321998 1.355525 12.113137 4.072702 26 C 3.739838 8.073452 9.903012 4.831535 6.815488 27 C 2.842033 6.699599 8.797272 4.832310 5.589215 28 C 4.878039 8.965993 10.884212 3.509087 7.921407 29 C 4.226328 7.747046 9.885299 3.508827 6.890270 30 C 5.071021 8.819083 10.875212 2.595990 7.952591 31 C 6.474973 9.978687 12.060574 1.158044 9.282774 32 H 3.328705 4.933723 5.913552 10.941295 2.140817 33 H 3.035355 2.721087 4.204860 9.489674 2.159667 34 H 3.997068 3.302526 3.914461 11.067846 2.200609 35 H 2.751845 5.337170 7.093662 9.272199 2.809909 36 H 4.032470 5.492054 6.787174 11.025310 2.769113 37 H 3.215195 6.409158 7.848757 10.085267 3.494348 38 H 3.798355 2.055042 4.152643 9.742027 1.936747 39 H 5.212520 3.576128 4.907193 11.446002 2.725015 40 H 7.583194 5.776623 5.184800 15.052146 4.715175 41 H 7.523302 5.202406 5.604477 13.909101 4.717944 42 H 6.401403 3.226317 2.155155 13.074468 3.916601 43 H 3.358685 7.324014 8.676300 7.724983 5.770635 44 H 7.265859 2.101910 2.150981 12.362297 4.910845 45 H 4.092478 8.464358 10.136026 5.635981 7.100371 46 H 2.469707 5.934385 8.093973 5.651556 4.806084 47 H 5.842805 9.922903 11.778982 3.488853 8.902496 48 H 4.861621 7.895548 10.096697 3.487798 7.224770 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507533 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424883 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829367 20 C 4.723045 4.816339 2.436794 4.643025 6.144893 21 C 4.797909 2.527950 3.431165 6.002969 5.393879 22 C 3.914111 4.506011 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162051 6.512680 24 C 4.940031 5.572432 7.019642 5.312295 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159273 6.717884 8.317085 6.569254 4.720260 27 C 5.225176 5.824370 7.024713 5.364604 4.127701 28 C 7.354377 7.857410 9.422429 7.643476 5.971428 29 C 6.588553 7.106078 8.298941 6.631625 5.513346 30 C 7.537472 8.025570 9.413559 7.669333 6.301404 31 C 8.921390 9.363531 10.722139 8.981336 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510134 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735005 3.917207 2.133553 3.577349 4.908378 40 H 5.159448 5.044433 3.426071 5.646108 6.479834 41 H 5.604013 5.735711 3.423558 5.339396 6.999063 42 H 4.941997 2.860827 3.752119 6.229913 5.528643 43 H 4.948877 5.363724 7.158860 5.825771 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334165 6.888055 8.583627 6.863335 4.839154 46 H 4.580790 5.215261 6.173508 4.622998 3.727910 47 H 8.291578 8.765475 10.410266 8.612255 6.866432 48 H 7.060293 7.543190 8.550206 6.972234 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185368 6.869806 4.129202 4.805156 22 C 6.652098 7.247076 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534245 4.153598 7.384464 5.130804 4.785968 26 C 9.125758 9.106614 2.508055 10.487243 10.473686 27 C 8.099200 7.516199 2.484381 9.395354 8.888533 28 C 10.321736 10.101010 3.778912 11.674634 11.479448 29 C 9.422688 8.687730 3.763801 10.700488 10.047365 30 C 10.454064 9.913444 4.266664 11.770854 11.286150 31 C 11.808061 11.139150 5.704593 13.109401 12.500485 32 H 2.765945 3.846525 4.315012 3.985862 4.811416 33 H 4.123113 4.471007 3.659651 5.449165 5.722611 34 H 2.942032 4.210159 4.680630 4.229904 5.209973 35 H 4.551621 3.774515 4.071402 5.567806 4.933602 36 H 3.381422 2.958686 5.335338 4.156492 3.803194 37 H 4.574516 4.589584 4.290076 5.532190 5.540493 38 H 3.962718 2.851587 4.917870 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335482 4.693736 7.094893 3.997507 5.204981 43 H 7.567641 8.282152 2.213683 8.914738 9.544903 44 H 5.408495 4.672902 8.125111 5.877463 5.188537 45 H 9.249202 9.498276 2.735441 10.614041 10.840229 46 H 7.330498 6.551091 2.673395 8.581730 7.912430 47 H 11.257771 11.134423 4.655195 12.619609 12.511549 48 H 9.761870 8.771608 4.633866 10.983988 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756587 8.826066 0.000000 24 C 7.934323 2.536680 9.768362 0.000000 25 C 2.091511 7.702239 5.217839 8.162786 0.000000 26 C 9.018186 3.022595 11.072159 1.401365 9.328243 27 C 8.099968 3.766753 9.714103 1.400856 7.980330 28 C 10.094465 4.404392 12.174932 2.421961 10.202353 29 C 9.280745 4.948087 10.948935 2.422024 8.981724 30 C 10.212183 5.203034 12.118496 2.791753 10.044080 31 C 11.474509 6.616786 13.395522 4.229699 11.163010 32 H 4.769770 4.230505 4.838549 5.697218 5.924846 33 H 3.245750 3.817191 6.102059 4.692270 3.888669 34 H 2.642764 4.444634 5.188139 5.971790 4.134688 35 H 6.321314 4.869949 5.694304 4.863361 6.510838 36 H 5.984564 5.798470 4.302634 6.375294 6.461713 37 H 6.875158 4.677859 5.930694 5.330839 7.535785 38 H 3.770888 5.622245 5.057094 5.622970 3.251048 39 H 4.680602 7.217165 3.372270 7.354246 4.238202 40 H 4.581327 8.524381 2.163054 9.986767 5.829425 41 H 5.641963 9.388799 2.141532 9.781214 5.300244 42 H 1.081185 6.861771 4.882254 8.273501 3.152428 43 H 7.557388 1.079922 9.796673 2.941688 8.488267 44 H 3.135850 8.551617 5.751296 8.774876 1.080504 45 H 9.162827 2.726980 11.317247 2.161991 9.694799 46 H 7.454573 4.031061 8.803278 2.146684 7.218560 47 H 10.968944 5.068212 13.169585 3.406310 11.139145 48 H 9.609887 5.890333 11.100704 3.406705 9.085852 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531517 8.391744 33 H 5.792501 4.971270 6.891889 6.215571 7.072690 34 H 7.002684 6.439330 8.235036 7.760593 8.567892 35 H 6.183730 4.662325 7.124153 5.845669 6.978160 36 H 7.651032 6.349318 8.708660 7.584842 8.678715 37 H 6.461470 5.534639 7.555091 6.775373 7.690723 38 H 6.961898 5.267011 7.824647 6.356939 7.560508 39 H 8.745051 6.945523 9.631518 8.025124 9.310911 40 H 11.157689 10.230726 12.393446 11.562695 12.577942 41 H 11.162468 9.422373 12.094531 10.502167 11.793660 42 H 9.287602 8.600515 10.443504 9.835985 10.691539 43 H 2.916135 4.304235 4.246811 5.302415 5.276918 44 H 9.947045 8.448425 10.720338 9.340862 10.442130 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398307 3.329252 0.000000 34 H 9.946576 2.562210 1.782545 0.000000 35 H 8.226744 3.061651 4.269414 4.699612 0.000000 36 H 9.963278 2.502437 4.747915 4.521916 1.777485 37 H 9.003325 2.488117 4.909123 4.831507 1.774753 38 H 8.740968 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300907 4.513772 4.670745 3.444589 40 H 13.942983 4.520700 6.127514 4.696286 6.453962 41 H 12.943879 5.785603 6.577217 6.217409 5.484790 42 H 12.000566 4.678432 3.636499 2.534681 6.707157 43 H 6.618988 5.166602 4.632103 5.206475 5.932546 44 H 11.472946 6.864986 4.778286 5.186482 7.124798 45 H 4.587357 6.825836 5.997061 7.006746 6.639159 46 H 4.600729 5.592524 4.467642 5.939423 3.821934 47 H 2.674336 8.951077 7.786626 9.075134 8.138878 48 H 2.673181 8.067933 6.701200 8.300462 6.074059 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095287 4.632515 2.390032 0.000000 40 H 4.975794 6.201097 5.988403 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205295 6.991502 4.582174 5.346289 4.212404 43 H 6.842732 5.655002 6.600568 8.272124 9.365272 44 H 7.148476 8.296885 3.768106 4.599090 6.604733 45 H 7.950790 6.661187 7.482010 9.248872 11.196670 46 H 5.533202 4.945302 4.345683 5.923617 9.468729 47 H 9.688952 8.460617 8.858929 10.691129 13.301304 48 H 7.840312 7.199103 6.449410 8.003739 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127942 0.000000 43 H 10.431175 7.513001 0.000000 44 H 5.503107 4.168857 9.340956 0.000000 45 H 11.600622 9.310487 2.267125 10.392906 0.000000 46 H 8.400484 8.022459 4.774027 7.655044 4.295394 47 H 13.147669 11.271197 4.702805 11.667626 2.461276 48 H 10.446550 10.255634 6.322287 9.330485 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731718504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3358 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 494 439. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000757 -0.000003124 -0.000002012 2 9 0.000000488 -0.000002427 -0.000000155 3 9 -0.000000318 0.000001280 0.000000611 4 8 -0.000000326 0.000001465 0.000000676 5 7 -0.000000024 -0.000001080 0.000002962 6 7 0.000000072 -0.000000217 -0.000001606 7 7 -0.000000354 0.000000101 0.000004068 8 7 -0.000000165 -0.000001134 0.000005346 9 7 -0.000000454 0.000002748 -0.000001084 10 6 -0.000000052 -0.000000012 0.000000287 11 6 0.000000206 -0.000000410 -0.000001540 12 6 0.000000175 -0.000001349 0.000001478 13 6 -0.000000177 0.000000341 0.000000322 14 6 -0.000000043 0.000001006 -0.000002755 15 6 0.000000349 -0.000001124 -0.000001631 16 6 0.000000240 -0.000000845 0.000000097 17 6 -0.000000383 0.000001925 0.000000741 18 6 0.000000338 -0.000001119 -0.000001636 19 6 0.000000116 -0.000000613 0.000000252 20 6 -0.000000485 0.000002267 0.000000722 21 6 0.000000382 -0.000002146 0.000003956 22 6 0.000000648 -0.000002773 -0.000001877 23 6 -0.000000239 0.000000968 0.000000532 24 6 0.000000136 -0.000000315 -0.000001601 25 6 -0.000000262 0.000000101 0.000005158 26 6 0.000000438 -0.000001096 -0.000001944 27 6 -0.000000191 0.000001327 -0.000001150 28 6 0.000000184 -0.000000293 -0.000001982 29 6 -0.000000241 0.000002083 -0.000000840 30 6 -0.000000093 0.000001295 -0.000001351 31 6 -0.000000554 0.000002044 -0.000001119 32 1 0.000000414 -0.000001425 -0.000001937 33 1 0.000000183 -0.000001445 0.000001592 34 1 0.000000476 -0.000002596 0.000001008 35 1 -0.000000257 0.000002006 -0.000002395 36 1 -0.000000124 0.000001474 -0.000002697 37 1 0.000000117 0.000000664 -0.000004029 38 1 -0.000000418 0.000001519 0.000001879 39 1 -0.000000648 0.000002905 0.000000818 40 1 0.000000315 -0.000001603 0.000000058 41 1 -0.000000775 0.000003483 0.000000979 42 1 0.000000395 -0.000003115 0.000003449 43 1 0.000000887 -0.000003727 -0.000002059 44 1 -0.000000615 0.000001047 0.000006213 45 1 0.000000611 -0.000002371 -0.000002394 46 1 -0.000000365 0.000001935 -0.000000739 47 1 0.000000303 -0.000000977 -0.000002163 48 1 -0.000000668 0.000003349 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 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= -4.55D-13 DEPred=-1.23D-12 R= 3.70D-01 Trust test= 3.70D-01 RLast= 9.02D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.58426908D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 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0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? 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=-1.376729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757808 -1.550715 2.613042 2 9 0 -3.555452 -0.924292 1.740452 3 9 0 -6.938807 -0.986694 -1.491120 4 8 0 -0.783507 0.306807 -1.221878 5 7 0 -2.203776 2.004645 0.784481 6 7 0 1.569203 -1.036963 0.238662 7 7 0 -1.994665 2.742598 -0.325314 8 7 0 -3.829712 3.466294 0.764816 9 7 0 8.696817 0.780421 -1.731133 10 6 0 -1.506663 -0.179503 -0.116722 11 6 0 -0.867568 -1.537876 0.290938 12 6 0 -1.387730 0.834055 1.046898 13 6 0 -2.976278 -0.397514 -0.489790 14 6 0 -0.783454 -2.491133 -0.903819 15 6 0 0.498718 -1.349552 0.899585 16 6 0 -3.934627 -0.764332 0.453200 17 6 0 -3.420334 -0.237584 -1.803041 18 6 0 2.669095 -0.932667 1.066648 19 6 0 -5.270064 -0.968422 0.152996 20 6 0 -4.752108 -0.433357 -2.158055 21 6 0 -3.306594 2.438583 1.412936 22 6 0 2.416186 -1.173749 2.389660 23 6 0 -5.651870 -0.795506 -1.168823 24 6 0 3.973881 -0.574165 0.479468 25 6 0 -2.993491 3.608018 -0.292586 26 6 0 5.158057 -0.666356 1.223142 27 6 0 4.034258 -0.132035 -0.848416 28 6 0 6.375310 -0.316819 0.660594 29 6 0 5.247068 0.218511 -1.422337 30 6 0 6.420956 0.127793 -0.666382 31 6 0 7.681615 0.489283 -1.256086 32 1 0 -1.519500 -1.969451 1.057594 33 1 0 -0.343397 1.144263 1.131725 34 1 0 -1.718776 0.407350 1.993560 35 1 0 -0.125088 -2.073243 -1.666107 36 1 0 -1.773498 -2.650970 -1.336818 37 1 0 -0.383538 -3.455389 -0.583229 38 1 0 -1.026490 1.241688 -1.341728 39 1 0 -2.695120 0.039267 -2.559143 40 1 0 -5.980297 -1.248889 0.920526 41 1 0 -5.093715 -0.310220 -3.178579 42 1 0 -3.674647 1.985525 2.323011 43 1 0 3.095476 -1.143405 3.228633 44 1 0 -3.115054 4.364799 -1.054159 45 1 0 5.135323 -1.024885 2.246417 46 1 0 3.117396 -0.064887 -1.421932 47 1 0 7.289517 -0.391357 1.238469 48 1 0 5.290738 0.562845 -2.449480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445001 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975459 3.364458 6.045411 2.987523 0.000000 6 N 2.561246 5.341364 8.682219 3.078009 4.876953 7 N 5.885794 4.488822 6.301688 2.864229 1.349055 8 N 7.044974 4.506032 5.880887 4.817538 2.186429 9 N 9.345262 12.848192 15.736996 9.505797 11.253887 10 C 3.802586 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114851 6.351337 2.387160 3.818178 12 C 3.569771 2.876077 6.369546 2.406329 1.450887 13 C 4.990074 2.363666 4.129338 2.416665 2.826816 14 C 3.953250 4.138977 6.363696 2.815960 5.007962 15 C 1.744572 4.162235 7.820737 2.981314 4.308986 16 C 5.225157 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260916 9.942680 4.323668 5.696691 19 C 6.536523 2.337062 2.342682 4.862683 4.317409 20 C 7.373671 4.107476 2.352156 4.144161 4.593078 21 C 5.820147 3.387938 5.775728 4.225243 1.341441 22 C 1.715290 6.012002 10.129726 5.047107 5.832909 23 C 7.480429 3.588236 1.340386 4.991881 4.852381 24 C 3.981070 7.642220 11.096854 5.128686 6.701249 25 C 7.009097 4.999088 6.173604 4.079903 2.086751 26 C 4.698521 8.732662 12.401772 6.498257 7.843675 27 C 4.972874 8.058139 11.025047 4.852104 6.792998 28 C 6.073786 10.007755 13.503493 7.428409 8.888490 29 C 6.290302 9.423036 12.245522 6.034551 7.973418 30 C 6.755979 10.316416 13.431513 7.228063 8.945031 31 C 8.189680 11.715337 14.696615 8.467157 10.206919 32 H 2.789425 2.388253 6.068825 3.304396 4.041814 33 H 3.266475 3.868690 7.410784 2.536626 2.078904 34 H 3.217335 2.282698 6.429236 3.350205 2.061176 35 H 4.400416 4.969118 6.902027 2.509082 5.191868 36 H 4.818659 3.953021 5.429000 3.121177 5.134180 37 H 3.891864 4.676215 7.063305 3.836922 5.915730 38 H 5.159597 4.537285 6.320087 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348217 3.909469 40 H 6.953975 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773605 5.423670 42 H 5.677655 2.969952 5.834075 4.872681 2.128591 43 H 2.451437 6.818910 11.089972 6.079200 6.630699 44 H 7.964969 5.998191 6.591700 4.683113 3.127516 45 H 4.424200 8.706072 12.639433 6.988206 8.073269 46 H 4.904728 7.434121 10.098601 3.923674 6.120956 47 H 6.774717 10.869654 14.500010 8.468439 9.801507 48 H 7.116440 9.900615 12.364517 6.202339 8.288850 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614844 10.960577 13.052111 0.000000 10 C 3.212864 2.969904 4.411972 10.374911 0.000000 11 C 2.488273 4.469068 5.834430 10.046926 1.555572 12 C 3.591296 2.427730 3.601601 10.460326 1.547726 13 C 4.647681 3.294073 4.151071 11.797865 1.531821 14 C 2.992469 5.403113 6.896010 10.062954 2.546799 15 C 1.296329 4.946011 6.476561 8.869401 2.534452 16 C 5.514753 4.082658 4.243384 12.911660 2.561610 17 C 5.450050 3.619074 4.525505 12.160052 2.551310 18 C 1.380651 6.098834 7.853435 6.862629 4.405062 19 C 6.840147 4.972795 4.702728 14.201484 3.854650 20 C 6.787310 4.587932 4.959966 13.510333 3.842446 21 C 6.101782 2.198885 1.322839 12.518648 3.526184 22 C 2.315790 6.493417 7.948670 7.761832 4.760170 23 C 7.360925 5.157988 5.022167 14.445918 4.320777 24 C 2.460619 6.875473 8.792201 5.387743 5.526985 25 C 6.532707 1.321998 1.355525 12.113135 4.072702 26 C 3.739842 8.073420 9.902971 4.831535 6.815479 27 C 2.842029 6.699631 8.797301 4.832310 5.589225 28 C 4.878042 8.965965 10.884175 3.509086 7.921400 29 C 4.226325 7.747075 9.885326 3.508827 6.890278 30 C 5.071022 8.819082 10.875206 2.595990 7.952591 31 C 6.474973 9.978685 12.060568 1.158044 9.282774 32 H 3.328705 4.933723 5.913554 10.941295 2.140817 33 H 3.035350 2.721088 4.204859 9.489669 2.159667 34 H 3.997063 3.302525 3.914460 11.067841 2.200608 35 H 2.751844 5.337168 7.093665 9.272197 2.809910 36 H 4.032469 5.492052 6.787180 11.025308 2.769113 37 H 3.215196 6.409157 7.848760 10.085267 3.494348 38 H 3.798356 2.055040 4.152644 9.742028 1.936747 39 H 5.212527 3.576119 4.907190 11.446010 2.725015 40 H 7.583193 5.776621 5.184806 15.052145 4.715175 41 H 7.523309 5.202396 5.604474 13.909111 4.717944 42 H 6.401399 3.226317 2.155155 13.074459 3.916605 43 H 3.358685 7.324008 8.676286 7.724986 5.770632 44 H 7.265858 2.101910 2.150981 12.362296 4.910845 45 H 4.092485 8.464305 10.135959 5.635980 7.100358 46 H 2.469698 5.934451 8.094036 5.651556 4.806104 47 H 5.842808 9.922859 11.778925 3.488852 8.902484 48 H 4.861616 7.895600 10.096748 3.487799 7.224784 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059924 0.000000 15 C 1.507533 2.889382 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840993 4.494029 17 C 3.548538 3.660880 1.395490 3.583325 4.888725 18 C 3.670965 4.424876 5.880402 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854397 5.829366 20 C 4.723048 4.816336 2.436794 4.643034 6.144896 21 C 4.797911 2.527950 3.431168 6.002973 5.393876 22 C 3.914111 4.506003 6.162178 4.777050 2.434731 23 C 5.056833 5.074227 2.788956 5.162058 6.512681 24 C 4.940031 5.572426 7.019642 5.312296 3.585315 25 C 5.598238 3.473839 4.010420 6.515943 6.180154 26 C 6.159278 6.717858 8.317080 6.569271 4.720263 27 C 5.225171 5.824388 7.024721 5.364584 4.127699 28 C 7.354380 7.857387 9.422425 7.643490 5.971431 29 C 6.588549 7.106094 8.298949 6.631608 5.513344 30 C 7.537472 8.025566 9.413561 7.669333 6.301404 31 C 8.921389 9.363527 10.722141 8.981335 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642378 34 H 2.721650 1.089879 2.897609 4.203669 3.033276 35 H 2.160537 4.172175 3.510139 1.090486 2.737816 36 H 2.170088 4.239849 2.691135 1.092347 3.443567 37 H 2.162247 4.697344 4.010191 1.092017 2.722437 38 H 3.227511 2.449938 2.685973 3.766268 3.750236 39 H 3.735008 3.917204 2.133553 3.577357 4.908382 40 H 5.159447 5.044432 3.426071 5.646112 6.479831 41 H 5.604017 5.735708 3.423558 5.339407 6.999067 42 H 4.942000 2.860827 3.752124 6.229919 5.528639 43 H 4.948876 5.363716 7.158856 5.825773 3.494297 44 H 6.457713 4.456933 4.797645 7.243118 7.037775 45 H 6.334174 6.888013 8.583618 6.863366 4.839160 46 H 4.580782 5.215303 6.173524 4.622958 3.727905 47 H 8.291584 8.765441 10.410258 8.612277 6.866435 48 H 7.060287 7.543219 8.550218 6.972206 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767525 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106927 2.428071 0.000000 21 C 3.402085 4.185369 6.869796 4.129207 4.805156 22 C 6.652092 7.247076 1.368373 8.007700 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910838 7.745809 1.475050 9.258107 9.116975 25 C 4.534246 4.153593 7.384458 5.130803 4.785961 26 C 9.125750 9.106614 2.508056 10.487238 10.473688 27 C 8.099206 7.516209 2.484381 9.395359 8.888542 28 C 10.321729 10.101011 3.778912 11.674630 11.479451 29 C 9.422693 8.687740 3.763801 10.700493 10.047375 30 C 10.454064 9.913449 4.266664 11.770854 11.286157 31 C 11.808061 11.139155 5.704594 13.109402 12.500492 32 H 2.765943 3.846526 4.315013 3.985860 4.811417 33 H 4.123113 4.471006 3.659642 5.449165 5.722610 34 H 2.942030 4.210156 4.680622 4.229902 5.209970 35 H 4.551625 3.774525 4.071403 5.567813 4.933614 36 H 3.381427 2.958693 5.335339 4.156500 3.803204 37 H 4.574517 4.589590 4.290080 5.532194 5.540502 38 H 3.962719 2.851586 4.917870 5.012655 4.165620 39 H 3.355049 1.083638 6.547199 3.873173 2.148359 40 H 2.153591 3.872204 8.656404 1.082680 3.413386 41 H 3.839208 2.167391 8.869645 3.400548 1.083203 42 H 3.335491 4.693740 7.094882 3.997515 5.204984 43 H 7.567633 8.282152 2.213683 8.914731 9.544902 44 H 5.408495 4.672896 8.125106 5.877461 5.188529 45 H 9.249190 9.498275 2.735442 10.614032 10.840229 46 H 7.330510 6.551106 2.673396 8.581740 7.912442 47 H 11.257761 11.134422 4.655195 12.619601 12.511550 48 H 9.761880 8.771622 4.633867 10.983997 10.096341 21 22 23 24 25 21 C 0.000000 22 C 6.837627 0.000000 23 C 4.756588 8.826064 0.000000 24 C 7.934313 2.536681 9.768364 0.000000 25 C 2.091511 7.702230 5.217835 8.162781 0.000000 26 C 9.018147 3.022593 11.072158 1.401365 9.328206 27 C 8.099993 3.766758 9.714110 1.400857 7.980364 28 C 10.094430 4.404391 12.174932 2.421961 10.202320 29 C 9.280766 4.948091 10.948943 2.422024 8.981755 30 C 10.212176 5.203036 12.118500 2.791754 10.044078 31 C 11.474502 6.616788 13.395526 4.229700 11.163008 32 H 4.769773 4.230505 4.838549 5.697218 5.924846 33 H 3.245748 3.817182 6.102058 4.692262 3.888669 34 H 2.642763 4.444624 5.188136 5.971783 4.134687 35 H 6.321317 4.869950 5.694315 4.863360 6.510839 36 H 5.984570 5.798472 4.302643 6.375294 6.461714 37 H 6.875160 4.677863 5.930701 5.330842 7.535785 38 H 3.770889 5.622243 5.057093 5.622970 3.251048 39 H 4.680601 7.217167 3.372270 7.354252 4.238195 40 H 4.581332 8.524373 2.163054 9.986764 5.829425 41 H 5.641961 9.388801 2.141532 9.781220 5.300235 42 H 1.081185 6.861756 4.882259 8.273490 3.152428 43 H 7.557373 1.079922 9.796669 2.941690 8.488258 44 H 3.135850 8.551610 5.751290 8.774872 1.080504 45 H 9.162765 2.726974 11.317244 2.161991 9.694738 46 H 7.454629 4.031068 8.803289 2.146684 7.218629 47 H 10.968891 5.068208 13.169582 3.406310 11.139093 48 H 9.609930 5.890338 11.100714 3.406705 9.085908 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805529 6.152496 8.075694 7.531513 8.391744 33 H 5.792468 4.971293 6.891861 6.215589 7.072685 34 H 7.002658 6.439345 8.235013 7.760605 8.567886 35 H 6.183746 4.662303 7.124166 5.845650 6.978159 36 H 7.651048 6.349299 8.708673 7.584826 8.678714 37 H 6.461498 5.534612 7.555114 6.775350 7.690724 38 H 6.961883 5.267033 7.824633 6.356959 7.560509 39 H 8.745054 6.945535 9.631521 8.025136 9.310919 40 H 11.157681 10.230730 12.393440 11.562699 12.577941 41 H 11.162473 9.422383 12.094537 10.502178 11.793669 42 H 9.287563 8.600536 10.443469 9.836003 10.691530 43 H 2.916129 4.304244 4.246808 5.302423 5.276922 44 H 9.947009 8.448462 10.720305 9.340897 10.442130 45 H 1.084505 3.404045 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150582 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398301 3.329253 0.000000 34 H 9.946571 2.562210 1.782545 0.000000 35 H 8.226741 3.061651 4.269410 4.699611 0.000000 36 H 9.963276 2.502438 4.747914 4.521917 1.777485 37 H 9.003325 2.488116 4.909121 4.831506 1.774753 38 H 8.740970 4.038715 2.567894 3.507068 3.450581 39 H 10.467909 4.300908 4.513770 4.670742 3.444601 40 H 13.942982 4.520698 6.127514 4.696285 6.453968 41 H 12.943889 5.785605 6.577215 6.217406 5.484804 42 H 12.000556 4.678436 3.636496 2.534680 6.707162 43 H 6.618992 5.166601 4.632095 5.206464 5.932547 44 H 11.472945 6.864985 4.778287 5.186482 7.124799 45 H 4.587356 6.825846 5.997009 7.006704 6.639189 46 H 4.600729 5.592515 4.467695 5.939458 3.821887 47 H 2.674336 8.951083 7.786585 9.075100 8.138899 48 H 2.673181 8.067926 6.701235 8.300486 6.074027 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963689 4.801171 0.000000 39 H 3.095293 4.632523 2.390029 0.000000 40 H 4.975802 6.201100 5.988403 4.955787 0.000000 41 H 4.460386 6.230064 4.724908 2.501819 4.297650 42 H 6.205305 6.991507 4.582176 5.346290 4.212413 43 H 6.842734 5.655006 6.600567 8.272126 9.365263 44 H 7.148475 8.296885 3.768106 4.599082 6.604733 45 H 7.950820 6.661237 7.481984 9.248874 11.196659 46 H 5.533165 4.945247 4.345730 5.923634 9.468738 47 H 9.688973 8.460653 8.858907 10.691131 13.301294 48 H 7.840284 7.199062 6.449443 8.003754 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127944 0.000000 43 H 10.431175 7.512983 0.000000 44 H 5.503096 4.168857 9.340948 0.000000 45 H 11.600627 9.310424 2.267106 10.392845 0.000000 46 H 8.400497 8.022508 4.774038 7.655117 4.295394 47 H 13.147675 11.271144 4.702798 11.667574 2.461274 48 H 10.446563 10.255672 6.322297 9.330547 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734050530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000001 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000821 -0.000003288 -0.000001884 2 9 0.000000509 -0.000002414 -0.000000074 3 9 -0.000000204 0.000001257 0.000000616 4 8 -0.000000361 0.000001350 0.000000686 5 7 0.000000278 -0.000001099 0.000003263 6 7 0.000000287 -0.000000240 -0.000001634 7 7 -0.000000572 0.000000209 0.000003867 8 7 -0.000000202 -0.000001380 0.000005190 9 7 -0.000000409 0.000002745 -0.000001144 10 6 0.000000011 0.000000019 0.000000148 11 6 0.000000257 -0.000000622 -0.000001590 12 6 0.000000130 -0.000001443 0.000001532 13 6 0.000000114 0.000000340 0.000000465 14 6 -0.000000057 0.000001124 -0.000002697 15 6 0.000000071 -0.000000961 -0.000001622 16 6 0.000000083 -0.000000902 0.000000083 17 6 -0.000000516 0.000001942 0.000000562 18 6 0.000000660 -0.000001162 -0.000001616 19 6 0.000000097 -0.000000613 0.000000243 20 6 -0.000000448 0.000002266 0.000000773 21 6 0.000000008 -0.000001924 0.000003880 22 6 0.000000589 -0.000002591 -0.000002148 23 6 -0.000000318 0.000001015 0.000000529 24 6 0.000000077 -0.000000290 -0.000001574 25 6 -0.000000095 0.000000337 0.000005297 26 6 0.000000087 -0.000001191 -0.000002013 27 6 -0.000000188 0.000001287 -0.000000811 28 6 0.000000288 -0.000000377 -0.000001710 29 6 -0.000000625 0.000002154 -0.000001084 30 6 -0.000000215 0.000001244 -0.000001289 31 6 -0.000000240 0.000002154 -0.000001206 32 1 0.000000423 -0.000001430 -0.000001968 33 1 0.000000182 -0.000001418 0.000001567 34 1 0.000000463 -0.000002580 0.000001090 35 1 -0.000000258 0.000002000 -0.000002417 36 1 -0.000000156 0.000001489 -0.000002703 37 1 0.000000113 0.000000653 -0.000004012 38 1 -0.000000431 0.000001532 0.000001875 39 1 -0.000000644 0.000002887 0.000000785 40 1 0.000000317 -0.000001595 0.000000034 41 1 -0.000000754 0.000003465 0.000000997 42 1 0.000000476 -0.000003162 0.000003448 43 1 0.000000875 -0.000003746 -0.000002049 44 1 -0.000000599 0.000001021 0.000006221 45 1 0.000000651 -0.000002403 -0.000002453 46 1 -0.000000324 0.000001962 -0.000000753 47 1 0.000000365 -0.000001002 -0.000002181 48 1 -0.000000617 0.000003380 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000060 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= 3.41D-11 DEPred=-1.38D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.80759044D-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= 1.55663585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A14 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08684 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14161 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13833 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 -0.00000 0.00000 -0.00000 -0.00000 -2.90007 D6 -0.82120 0.00000 0.00000 -0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 0.00000 -0.00000 -0.00000 1.30089 D8 3.02895 0.00000 0.00000 0.00000 0.00000 3.02895 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 0.00000 0.00000 0.00000 -1.01989 D11 1.05744 0.00000 0.00000 0.00000 0.00000 1.05744 D12 3.12680 -0.00000 0.00000 0.00000 0.00000 3.12680 D13 1.96644 -0.00000 0.00000 0.00000 0.00000 1.96644 D14 -2.23941 -0.00000 0.00000 -0.00000 -0.00000 -2.23941 D15 -0.17004 -0.00000 0.00000 -0.00000 -0.00000 -0.17004 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00000 0.00000 -3.01906 D19 0.12970 0.00000 0.00000 0.00000 0.00000 0.12970 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92873 0.00000 0.00000 -0.00000 -0.00000 -0.92874 D31 1.22458 -0.00000 0.00000 -0.00000 -0.00000 1.22458 D32 -3.00909 0.00000 0.00000 -0.00000 -0.00000 -3.00909 D33 -2.99481 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84150 -0.00000 0.00000 -0.00000 -0.00000 -0.84150 D35 1.20801 -0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16521 -0.00000 0.00000 -0.00001 -0.00001 1.16520 D37 -2.96466 -0.00000 0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91515 0.00000 0.00000 -0.00000 -0.00000 -0.91515 D39 1.29056 -0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 0.00000 0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 0.00000 0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85338 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 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0.00000 0.00000 0.00000 -2.25666 D66 0.88163 -0.00000 0.00000 -0.00001 -0.00001 0.88163 D67 -0.17297 0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96532 -0.00000 0.00000 -0.00001 -0.00001 2.96531 D69 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13275 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95713 0.00000 0.00000 0.00006 0.00006 -2.95706 D90 0.18454 0.00000 0.00000 0.00006 0.00006 0.18460 D91 0.19263 0.00000 0.00000 0.00007 0.00007 0.19270 D92 -2.94889 0.00000 0.00000 0.00007 0.00007 -2.94883 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00001 0.00001 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00001 -0.00001 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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=-1.903829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550691 2.613053 2 9 0 -3.555459 -0.924273 1.740456 3 9 0 -6.938798 -0.986727 -1.491133 4 8 0 -0.783506 0.306810 -1.221874 5 7 0 -2.203786 2.004653 0.784477 6 7 0 1.569205 -1.036957 0.238668 7 7 0 -1.994678 2.742602 -0.325323 8 7 0 -3.829727 3.466297 0.764804 9 7 0 8.696822 0.780398 -1.731142 10 6 0 -1.506664 -0.179497 -0.116717 11 6 0 -0.867566 -1.537867 0.290950 12 6 0 -1.387737 0.834067 1.046899 13 6 0 -2.976277 -0.397515 -0.489789 14 6 0 -0.783453 -2.491130 -0.903802 15 6 0 0.498720 -1.349538 0.899594 16 6 0 -3.934629 -0.764328 0.453200 17 6 0 -3.420327 -0.237602 -1.803044 18 6 0 2.669098 -0.932658 1.066651 19 6 0 -5.270063 -0.968427 0.152992 20 6 0 -4.752098 -0.433385 -2.158062 21 6 0 -3.306606 2.438591 1.412928 22 6 0 2.416190 -1.173728 2.389666 23 6 0 -5.651864 -0.795528 -1.168831 24 6 0 3.973884 -0.574162 0.479469 25 6 0 -2.993505 3.608021 -0.292597 26 6 0 5.158069 -0.666425 1.223120 27 6 0 4.034251 -0.131967 -0.848394 28 6 0 6.375323 -0.316892 0.660569 29 6 0 5.247061 0.218575 -1.422317 30 6 0 6.420959 0.127786 -0.666385 31 6 0 7.681619 0.489268 -1.256092 32 1 0 -1.519498 -1.969438 1.057609 33 1 0 -0.343405 1.144279 1.131724 34 1 0 -1.718781 0.407365 1.993563 35 1 0 -0.125090 -2.073242 -1.666094 36 1 0 -1.773497 -2.650973 -1.336798 37 1 0 -0.383533 -3.455383 -0.583208 38 1 0 -1.026495 1.241688 -1.341731 39 1 0 -2.695111 0.039243 -2.559146 40 1 0 -5.980299 -1.248889 0.920521 41 1 0 -5.093701 -0.310261 -3.178590 42 1 0 -3.674657 1.985535 2.323005 43 1 0 3.095482 -1.143376 3.228637 44 1 0 -3.115070 4.364799 -1.054174 45 1 0 5.135341 -1.025011 2.246375 46 1 0 3.117382 -0.064765 -1.421892 47 1 0 7.289538 -0.391488 1.238425 48 1 0 5.290724 0.562959 -2.449443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531295 4.239656 6.295502 0.000000 5 N 4.975463 3.364451 6.045419 2.987525 0.000000 6 N 2.561247 5.341372 8.682215 3.078010 4.876962 7 N 5.885798 4.488814 6.301692 2.864231 1.349055 8 N 7.044978 4.506021 5.880901 4.817542 2.186430 9 N 9.345260 12.848202 15.736993 9.505802 11.253905 10 C 3.802588 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114857 6.351333 2.387160 3.818180 12 C 3.569775 2.876074 6.369550 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826819 14 C 3.953251 4.138981 6.363682 2.815961 5.007963 15 C 1.744572 4.162243 7.820734 2.981312 4.308989 16 C 5.225164 1.351436 3.585376 3.725960 3.282197 17 C 6.219563 3.611948 3.610832 2.754445 3.633586 18 C 2.535022 6.260926 9.942678 4.323668 5.696702 19 C 6.536529 2.337062 2.342682 4.862683 4.317411 20 C 7.373671 4.107476 2.352155 4.144160 4.593088 21 C 5.820152 3.387928 5.775741 4.225246 1.341441 22 C 1.715290 6.012013 10.129727 5.047105 5.832917 23 C 7.480432 3.588236 1.340386 4.991880 4.852388 24 C 3.981069 7.642230 11.096851 5.128688 6.701263 25 C 7.009101 4.999079 6.173616 4.079907 2.086752 26 C 4.698521 8.732680 12.401771 6.498268 7.843721 27 C 4.972871 8.058139 11.025041 4.852092 6.792975 28 C 6.073786 10.007772 13.503492 7.428420 8.888534 29 C 6.290299 9.423036 12.245515 6.034543 7.973402 30 C 6.755977 10.316425 13.431509 7.228066 8.945046 31 C 8.189678 11.715346 14.696612 8.467161 10.206936 32 H 2.789426 2.388261 6.068823 3.304396 4.041814 33 H 3.266478 3.868689 7.410787 2.536625 2.078904 34 H 3.217339 2.282698 6.429243 3.350206 2.061176 35 H 4.400418 4.969120 6.902010 2.509082 5.191869 36 H 4.818658 3.953021 5.428984 3.121181 5.134180 37 H 3.891863 4.676222 7.063292 3.836922 5.915732 38 H 5.159598 4.537282 6.320085 0.973348 2.547330 39 H 6.418895 4.489447 4.494679 2.348216 3.909482 40 H 6.953984 2.580216 2.608357 5.832385 4.986592 41 H 8.325983 5.190396 2.590270 4.773604 5.423683 42 H 5.677659 2.969942 5.834090 4.872683 2.128590 43 H 2.451438 6.818923 11.089974 6.079197 6.630705 44 H 7.964973 5.998181 6.591711 4.683117 3.127517 45 H 4.424200 8.706096 12.639432 6.988222 8.073338 46 H 4.904724 7.434111 10.098592 3.923647 6.120897 47 H 6.774717 10.869676 14.500011 8.468455 9.801569 48 H 7.116437 9.900610 12.364509 6.202323 8.288812 6 7 8 9 10 6 N 0.000000 7 N 5.225362 0.000000 8 N 7.050148 2.253778 0.000000 9 N 7.614844 10.960599 13.052135 0.000000 10 C 3.212866 2.969905 4.411974 10.374917 0.000000 11 C 2.488273 4.469069 5.834431 10.046927 1.555573 12 C 3.591305 2.427731 3.601601 10.460340 1.547727 13 C 4.647681 3.294073 4.151075 11.797867 1.531821 14 C 2.992467 5.403115 6.896011 10.062952 2.546798 15 C 1.296329 4.946015 6.476565 8.869401 2.534453 16 C 5.514757 4.082654 4.243382 12.911664 2.561610 17 C 5.450045 3.619081 4.525519 12.160050 2.551309 18 C 1.380652 6.098847 7.853448 6.862628 4.405066 19 C 6.840149 4.972793 4.702729 14.201487 3.854650 20 C 6.787304 4.587940 4.959983 13.510329 3.842446 21 C 6.101791 2.198885 1.322839 12.518669 3.526186 22 C 2.315790 6.493424 7.948679 7.761830 4.760172 23 C 7.360922 5.157991 5.022178 14.445917 4.320777 24 C 2.460619 6.875488 8.792216 5.387743 5.526989 25 C 6.532717 1.321998 1.355526 12.113158 4.072705 26 C 3.739837 8.073470 9.903025 4.831535 6.815491 27 C 2.842034 6.699607 8.797276 4.832310 5.589217 28 C 4.878038 8.966013 10.884228 3.509086 7.921412 29 C 4.226329 7.747057 9.885306 3.508827 6.890273 30 C 5.071021 8.819100 10.875225 2.595990 7.952595 31 C 6.474973 9.978706 12.060589 1.158044 9.282779 32 H 3.328705 4.933722 5.913554 10.941294 2.140817 33 H 3.035361 2.721089 4.204859 9.489685 2.159667 34 H 3.997071 3.302526 3.914461 11.067853 2.200609 35 H 2.751844 5.337170 7.093666 9.272197 2.809909 36 H 4.032468 5.492053 6.787179 11.025307 2.769113 37 H 3.215191 6.409158 7.848761 10.085259 3.494348 38 H 3.798361 2.055044 4.152648 9.742039 1.936747 39 H 5.212520 3.576132 4.907208 11.446005 2.725016 40 H 7.583196 5.776617 5.184804 15.052150 4.715175 41 H 7.523301 5.202408 5.604496 13.909104 4.717944 42 H 6.401407 3.226317 2.155155 13.074477 3.916606 43 H 3.358684 7.324014 8.676294 7.724981 5.770633 44 H 7.265868 2.101910 2.150981 12.362322 4.910847 45 H 4.092475 8.464378 10.136042 5.635981 7.100375 46 H 2.469709 5.934385 8.093971 5.651557 4.806084 47 H 5.842803 9.922927 11.779001 3.488852 8.902501 48 H 4.861623 7.895556 10.096701 3.487799 7.224773 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889385 3.861649 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840990 4.494032 17 C 3.548533 3.660884 1.395490 3.583312 4.888720 18 C 3.670965 4.424886 5.880403 4.269851 2.216357 19 C 4.441314 4.372701 2.449605 4.854391 5.829367 20 C 4.723042 4.816341 2.436794 4.643019 6.144891 21 C 4.797912 2.527950 3.431172 6.002973 5.393880 22 C 3.914111 4.506010 6.162180 4.777049 2.434731 23 C 5.056830 5.074231 2.788956 5.162047 6.512679 24 C 4.940031 5.572438 7.019644 5.312293 3.585314 25 C 5.598241 3.473840 4.010424 6.515945 6.180158 26 C 6.159272 6.717894 8.317087 6.569248 4.720258 27 C 5.225177 5.824372 7.024714 5.364606 4.127702 28 C 7.354376 7.857420 9.422433 7.643470 5.971428 29 C 6.588554 7.106082 8.298943 6.631625 5.513347 30 C 7.537472 8.025578 9.413563 7.669331 6.301404 31 C 8.921390 9.363540 10.722143 8.981332 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189655 2.642382 34 H 2.721651 1.089879 2.897613 4.203669 3.033280 35 H 2.160537 4.172176 3.510131 1.090486 2.737818 36 H 2.170087 4.239849 2.691129 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722436 38 H 3.227512 2.449940 2.685971 3.766269 3.750236 39 H 3.735002 3.917209 2.133553 3.577343 4.908375 40 H 5.159448 5.044433 3.426071 5.646108 6.479835 41 H 5.604010 5.735714 3.423558 5.339389 6.999061 42 H 4.942000 2.860827 3.752129 6.229918 5.528642 43 H 4.948877 5.363722 7.158858 5.825773 3.494298 44 H 6.457715 4.456934 4.797648 7.243121 7.037779 45 H 6.334162 6.888066 8.583629 6.863326 4.839152 46 H 4.580793 5.215258 6.173509 4.623005 3.727912 47 H 8.291577 8.765487 10.410269 8.612248 6.866431 48 H 7.060295 7.543192 8.550208 6.972237 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383896 2.789571 7.991642 0.000000 20 C 2.756169 1.392114 8.106923 2.428071 0.000000 21 C 3.402084 4.185381 6.869808 4.129210 4.805170 22 C 6.652098 7.247074 1.368373 8.007706 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910843 7.745805 1.475049 9.258110 9.116971 25 C 4.534244 4.153606 7.384470 5.130804 4.785977 26 C 9.125761 9.106615 2.508054 10.487245 10.473686 27 C 8.099202 7.516199 2.484380 9.395356 8.888533 28 C 10.321739 10.101012 3.778911 11.674637 11.479449 29 C 9.422690 8.687731 3.763800 10.700490 10.047366 30 C 10.454068 9.913446 4.266663 11.770856 11.286151 31 C 11.808065 11.139153 5.704593 13.109404 12.500487 32 H 2.765946 3.846523 4.315012 3.985862 4.811414 33 H 4.123113 4.471008 3.659655 5.449166 5.722612 34 H 2.942034 4.210162 4.680632 4.229906 5.209977 35 H 4.551621 3.774509 4.071403 5.567804 4.933596 36 H 3.381421 2.958681 5.335338 4.156490 3.803187 37 H 4.574516 4.589579 4.290074 5.532189 5.540488 38 H 3.962716 2.851586 4.917875 5.012652 4.165619 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400547 1.083203 42 H 3.335492 4.693751 7.094893 3.997521 5.204999 43 H 7.567641 8.282150 2.213682 8.914738 9.544901 44 H 5.408493 4.672909 8.125118 5.877461 5.188544 45 H 9.249204 9.498277 2.735440 10.614042 10.840228 46 H 7.330499 6.551091 2.673395 8.581731 7.912430 47 H 11.257775 11.134425 4.655194 12.619612 12.511550 48 H 9.761873 8.771610 4.633866 10.983991 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837636 0.000000 23 C 4.756599 8.826065 0.000000 24 C 7.934328 2.536680 9.768363 0.000000 25 C 2.091511 7.702238 5.217844 8.162797 0.000000 26 C 9.018196 3.022595 11.072160 1.401364 9.328260 27 C 8.099970 3.766751 9.714104 1.400856 7.980337 28 C 10.094477 4.404392 12.174934 2.421961 10.202372 29 C 9.280749 4.948085 10.948937 2.422024 8.981734 30 C 10.212192 5.203033 12.118498 2.791753 10.044097 31 C 11.474521 6.616786 13.395525 4.229699 11.163029 32 H 4.769772 4.230505 4.838548 5.697218 5.924847 33 H 3.245748 3.817190 6.102060 4.692277 3.888669 34 H 2.642764 4.444631 5.188142 5.971793 4.134688 35 H 6.321318 4.869951 5.694300 4.863360 6.510841 36 H 5.984569 5.798471 4.302629 6.375293 6.461716 37 H 6.875161 4.677860 5.930691 5.330835 7.535787 38 H 3.770892 5.622245 5.057092 5.622977 3.251052 39 H 4.680616 7.217162 3.372270 7.354246 4.238214 40 H 4.581332 8.524381 2.163054 9.986769 5.829423 41 H 5.641979 9.388797 2.141532 9.781213 5.300256 42 H 1.081185 6.861764 4.882272 8.273503 3.152428 43 H 7.557382 1.079922 9.796672 2.941687 8.488264 44 H 3.135850 8.551617 5.751299 8.774888 1.080504 45 H 9.162840 2.726982 11.317247 2.161991 9.694818 46 H 7.454570 4.031059 8.803279 2.146684 7.218560 47 H 10.968959 5.068212 13.169586 3.406310 11.139168 48 H 9.609890 5.890331 11.100706 3.406705 9.085859 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152501 8.075688 7.531517 8.391743 33 H 5.792513 4.971272 6.891902 6.215574 7.072699 34 H 7.002690 6.439330 8.235043 7.760595 8.567897 35 H 6.183725 4.662328 7.124149 5.845671 6.978159 36 H 7.651027 6.349320 8.708655 7.584844 8.678713 37 H 6.461459 5.534640 7.555080 6.775372 7.690717 38 H 6.961909 5.267016 7.824659 6.356946 7.560518 39 H 8.745051 6.945524 9.631519 8.025125 9.310913 40 H 11.157691 10.230728 12.393449 11.562697 12.577945 41 H 11.162467 9.422373 12.094531 10.502167 11.793661 42 H 9.287609 8.600514 10.443512 9.835987 10.691545 43 H 2.916136 4.304233 4.246811 5.302413 5.276917 44 H 9.947065 8.448434 10.720360 9.340875 10.442150 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398317 3.329253 0.000000 34 H 9.946582 2.562210 1.782545 0.000000 35 H 8.226742 3.061651 4.269414 4.699612 0.000000 36 H 9.963276 2.502436 4.747915 4.521916 1.777485 37 H 9.003318 2.488117 4.909123 4.831507 1.774753 38 H 8.740980 4.038715 2.567895 3.507070 3.450581 39 H 10.467904 4.300904 4.513773 4.670748 3.444582 40 H 13.942986 4.520701 6.127515 4.696289 6.453961 41 H 12.943881 5.785600 6.577218 6.217413 5.484782 42 H 12.000573 4.678435 3.636496 2.534680 6.707161 43 H 6.618987 5.166602 4.632100 5.206471 5.932548 44 H 11.472968 6.864986 4.778287 5.186482 7.124802 45 H 4.587358 6.825832 5.997076 7.006755 6.639152 46 H 4.600729 5.592527 4.467638 5.939420 3.821942 47 H 2.674336 8.951075 7.786641 9.075143 8.138872 48 H 2.673181 8.067935 6.701202 8.300462 6.074063 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963691 4.801170 0.000000 39 H 3.095281 4.632508 2.390031 0.000000 40 H 4.975793 6.201098 5.988400 4.955788 0.000000 41 H 4.460367 6.230046 4.724908 2.501819 4.297649 42 H 6.205302 6.991506 4.582179 5.346303 4.212416 43 H 6.842734 5.655005 6.600568 8.272121 9.365273 44 H 7.148478 8.296888 3.768110 4.599102 6.604730 45 H 7.950781 6.661172 7.482022 9.248872 11.196672 46 H 5.533209 4.945309 4.345683 5.923617 9.468730 47 H 9.688945 8.460604 8.858943 10.691131 13.301308 48 H 7.840316 7.199104 6.449415 8.003741 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127961 0.000000 43 H 10.431172 7.512991 0.000000 44 H 5.503118 4.168857 9.340954 0.000000 45 H 11.600621 9.310495 2.267130 10.392928 0.000000 46 H 8.400484 8.022454 4.774024 7.655045 4.295394 47 H 13.147669 11.271208 4.702807 11.667653 2.461276 48 H 10.446552 10.255634 6.322284 9.330495 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6727333453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2583. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3231 2897. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3455 461. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000698 -0.000003004 -0.000002059 2 9 0.000000514 -0.000002427 -0.000000192 3 9 -0.000000359 0.000001305 0.000000614 4 8 -0.000000277 0.000001488 0.000000682 5 7 -0.000000218 -0.000001270 0.000002955 6 7 0.000000061 -0.000000080 -0.000001510 7 7 0.000000123 0.000000388 0.000003971 8 7 0.000000119 -0.000001207 0.000005421 9 7 -0.000000593 0.000002751 -0.000001036 10 6 -0.000000049 0.000000030 0.000000340 11 6 0.000000154 -0.000000280 -0.000001532 12 6 0.000000257 -0.000001446 0.000001374 13 6 -0.000000250 0.000000408 0.000000283 14 6 -0.000000015 0.000000945 -0.000002803 15 6 0.000000483 -0.000001265 -0.000001638 16 6 0.000000180 -0.000000834 0.000000229 17 6 -0.000000388 0.000001908 0.000000694 18 6 0.000000104 -0.000001082 -0.000001763 19 6 0.000000114 -0.000000602 0.000000187 20 6 -0.000000571 0.000002245 0.000000755 21 6 0.000000145 -0.000001990 0.000003934 22 6 0.000000758 -0.000002952 -0.000001768 23 6 -0.000000140 0.000000932 0.000000506 24 6 0.000000211 -0.000000317 -0.000001591 25 6 -0.000000644 -0.000000186 0.000005208 26 6 0.000000475 -0.000001098 -0.000001990 27 6 -0.000000233 0.000001326 -0.000001149 28 6 0.000000078 -0.000000388 -0.000001831 29 6 -0.000000272 0.000002087 -0.000000847 30 6 -0.000000173 0.000001307 -0.000001372 31 6 -0.000000264 0.000002083 -0.000001240 32 1 0.000000374 -0.000001449 -0.000001864 33 1 0.000000229 -0.000001434 0.000001607 34 1 0.000000440 -0.000002602 0.000000985 35 1 -0.000000259 0.000002006 -0.000002378 36 1 -0.000000107 0.000001472 -0.000002685 37 1 0.000000114 0.000000675 -0.000004029 38 1 -0.000000415 0.000001559 0.000001890 39 1 -0.000000625 0.000002922 0.000000859 40 1 0.000000327 -0.000001601 0.000000076 41 1 -0.000000765 0.000003496 0.000000981 42 1 0.000000379 -0.000003120 0.000003409 43 1 0.000000875 -0.000003734 -0.000002064 44 1 -0.000000571 0.000001030 0.000006216 45 1 0.000000636 -0.000002350 -0.000002402 46 1 -0.000000346 0.000001945 -0.000000746 47 1 0.000000343 -0.000000961 -0.000002162 48 1 -0.000000655 0.000003369 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000055 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= -2.59D-11 DEPred=-1.90D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.01257254D-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= 1.55663583D-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 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91102 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 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0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? 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=-1.633203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550711 2.613047 2 9 0 -3.555455 -0.924293 1.740452 3 9 0 -6.938802 -0.986696 -1.491129 4 8 0 -0.783503 0.306811 -1.221870 5 7 0 -2.203779 2.004646 0.784485 6 7 0 1.569204 -1.036961 0.238666 7 7 0 -1.994660 2.742603 -0.325306 8 7 0 -3.829725 3.466284 0.764804 9 7 0 8.696815 0.780415 -1.731143 10 6 0 -1.506663 -0.179500 -0.116716 11 6 0 -0.867567 -1.537873 0.290944 12 6 0 -1.387733 0.834057 1.046905 13 6 0 -2.976276 -0.397512 -0.489788 14 6 0 -0.783455 -2.491131 -0.903812 15 6 0 0.498719 -1.349549 0.899589 16 6 0 -3.934627 -0.764332 0.453199 17 6 0 -3.420329 -0.237581 -1.803040 18 6 0 2.669097 -0.932666 1.066649 19 6 0 -5.270063 -0.968423 0.152992 20 6 0 -4.752102 -0.433355 -2.158057 21 6 0 -3.306608 2.438575 1.412928 22 6 0 2.416189 -1.173747 2.389662 23 6 0 -5.651866 -0.795506 -1.168829 24 6 0 3.973882 -0.574165 0.479467 25 6 0 -2.993492 3.608017 -0.292587 26 6 0 5.158059 -0.666361 1.223138 27 6 0 4.034257 -0.132031 -0.848416 28 6 0 6.375312 -0.316825 0.660588 29 6 0 5.247066 0.218513 -1.422339 30 6 0 6.420955 0.127790 -0.666387 31 6 0 7.681615 0.489279 -1.256094 32 1 0 -1.519499 -1.969448 1.057601 33 1 0 -0.343401 1.144266 1.131734 34 1 0 -1.718782 0.407351 1.993565 35 1 0 -0.125090 -2.073241 -1.666102 36 1 0 -1.773499 -2.650969 -1.336810 37 1 0 -0.383538 -3.455387 -0.583222 38 1 0 -1.026485 1.241692 -1.341719 39 1 0 -2.695114 0.039272 -2.559140 40 1 0 -5.980298 -1.248892 0.920519 41 1 0 -5.093707 -0.310217 -3.178583 42 1 0 -3.674668 1.985513 2.322997 43 1 0 3.095480 -1.143404 3.228634 44 1 0 -3.115051 4.364800 -1.054160 45 1 0 5.135327 -1.024893 2.246412 46 1 0 3.117394 -0.064880 -1.421929 47 1 0 7.289521 -0.391367 1.238460 48 1 0 5.290734 0.562849 -2.449482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445007 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531294 4.239656 6.295504 0.000000 5 N 4.975462 3.364459 6.045410 2.987522 0.000000 6 N 2.561246 5.341366 8.682216 3.078006 4.876956 7 N 5.885794 4.488827 6.301694 2.864229 1.349055 8 N 7.044979 4.506027 5.880870 4.817531 2.186429 9 N 9.345262 12.848196 15.736989 9.505793 11.253892 10 C 3.802587 2.863798 5.661158 1.407417 2.463459 11 C 2.834463 3.114850 6.351336 2.387160 3.818178 12 C 3.569773 2.876077 6.369546 2.406329 1.450887 13 C 4.990077 2.363666 4.129338 2.416665 2.826815 14 C 3.953250 4.138973 6.363691 2.815962 5.007961 15 C 1.744572 4.162238 7.820737 2.981311 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633575 18 C 2.535022 6.260921 9.942679 4.323664 5.696695 19 C 6.536528 2.337062 2.342681 4.862683 4.317409 20 C 7.373674 4.107476 2.352155 4.144161 4.593077 21 C 5.820155 3.387931 5.775713 4.225237 1.341441 22 C 1.715290 6.012008 10.129728 5.047103 5.832914 23 C 7.480433 3.588236 1.340386 4.991881 4.852380 24 C 3.981070 7.642224 11.096851 5.128682 6.701254 25 C 7.009099 4.999088 6.173602 4.079899 2.086751 26 C 4.698521 8.732667 12.401771 6.498253 7.843683 27 C 4.972873 8.058141 11.025042 4.852098 6.793000 28 C 6.073786 10.007760 13.503490 7.428405 8.888497 29 C 6.290302 9.423037 12.245515 6.034546 7.973421 30 C 6.755979 10.316420 13.431507 7.228058 8.945036 31 C 8.189680 11.715341 14.696609 8.467153 10.206925 32 H 2.789426 2.388252 6.068828 3.304396 4.041813 33 H 3.266475 3.868690 7.410784 2.536626 2.078904 34 H 3.217341 2.282698 6.429236 3.350206 2.061176 35 H 4.400416 4.969114 6.902019 2.509084 5.191868 36 H 4.818658 3.953014 5.428994 3.121181 5.134178 37 H 3.891863 4.676212 7.063301 3.836923 5.915730 38 H 5.159594 4.537285 6.320089 0.973348 2.547325 39 H 6.418898 4.489447 4.494680 2.348217 3.909467 40 H 6.953982 2.580217 2.608357 5.832386 4.986593 41 H 8.325987 5.190396 2.590270 4.773605 5.423668 42 H 5.677665 2.969939 5.834051 4.872674 2.128591 43 H 2.451437 6.818918 11.089975 6.079196 6.630704 44 H 7.964970 5.998192 6.591700 4.683109 3.127516 45 H 4.424201 8.706079 12.639433 6.988202 8.073278 46 H 4.904728 7.434121 10.098594 3.923668 6.120955 47 H 6.774717 10.869660 14.500008 8.468435 9.801516 48 H 7.116440 9.900616 12.364509 6.202333 8.288851 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960575 13.052121 0.000000 10 C 3.212863 2.969906 4.411966 10.374911 0.000000 11 C 2.488272 4.469069 5.834424 10.046926 1.555573 12 C 3.591300 2.427730 3.601600 10.460332 1.547726 13 C 4.647680 3.294077 4.151060 11.797862 1.531821 14 C 2.992468 5.403115 6.896001 10.062952 2.546799 15 C 1.296329 4.946011 6.476562 8.869401 2.534452 16 C 5.514754 4.082663 4.243374 12.911659 2.561610 17 C 5.450047 3.619079 4.525489 12.160045 2.551310 18 C 1.380651 6.098833 7.853442 6.862629 4.405063 19 C 6.840147 4.972801 4.702714 14.201482 3.854650 20 C 6.787307 4.587938 4.959948 13.510325 3.842446 21 C 6.101785 2.198885 1.322838 12.518660 3.526178 22 C 2.315789 6.493416 7.948679 7.761833 4.760171 23 C 7.360923 5.157994 5.022151 14.445912 4.320777 24 C 2.460618 6.875471 8.792208 5.387744 5.526985 25 C 6.532706 1.321998 1.355525 12.113136 4.072700 26 C 3.739841 8.073420 9.902984 4.831535 6.815479 27 C 2.842029 6.699627 8.797304 4.832310 5.589224 28 C 4.878041 8.965964 10.884188 3.509087 7.921400 29 C 4.226325 7.747071 9.885330 3.508827 6.890277 30 C 5.071021 8.819079 10.875214 2.595990 7.952590 31 C 6.474973 9.978684 12.060577 1.158044 9.282773 32 H 3.328705 4.933724 5.913548 10.941294 2.140817 33 H 3.035355 2.721085 4.204862 9.489677 2.159667 34 H 3.997069 3.302526 3.914461 11.067850 2.200608 35 H 2.751844 5.337170 7.093657 9.272195 2.809909 36 H 4.032469 5.492056 6.787167 11.025306 2.769113 37 H 3.215195 6.409158 7.848752 10.085264 3.494348 38 H 3.798352 2.055041 4.152638 9.742023 1.936748 39 H 5.212523 3.576122 4.907174 11.446000 2.725016 40 H 7.583193 5.776627 5.184795 15.052145 4.715175 41 H 7.523305 5.202402 5.604455 13.909100 4.717944 42 H 6.401405 3.226317 2.155155 13.074476 3.916597 43 H 3.358685 7.324007 8.676298 7.724987 5.770633 44 H 7.265856 2.101910 2.150981 12.362294 4.910843 45 H 4.092485 8.464306 10.135975 5.635981 7.100359 46 H 2.469698 5.934445 8.094034 5.651556 4.806102 47 H 5.842808 9.922860 11.778941 3.488853 8.902485 48 H 4.861616 7.895594 10.096748 3.487798 7.224782 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840989 4.494030 17 C 3.548538 3.660880 1.395490 3.583323 4.888724 18 C 3.670965 4.424881 5.880402 4.269853 2.216357 19 C 4.441314 4.372699 2.449605 4.854392 5.829367 20 C 4.723048 4.816336 2.436794 4.643031 6.144896 21 C 4.797906 2.527950 3.431156 6.002964 5.393878 22 C 3.914111 4.506007 6.162180 4.777049 2.434731 23 C 5.056833 5.074227 2.788956 5.162054 6.512681 24 C 4.940031 5.572432 7.019641 5.312295 3.585314 25 C 5.598236 3.473839 4.010417 6.515939 6.180153 26 C 6.159277 6.717865 8.317079 6.569269 4.720262 27 C 5.225171 5.824392 7.024718 5.364584 4.127698 28 C 7.354379 7.857394 9.422424 7.643487 5.971430 29 C 6.588548 7.106098 8.298945 6.631607 5.513344 30 C 7.537472 8.025572 9.413559 7.669331 6.301404 31 C 8.921389 9.363533 10.722139 8.981333 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189654 2.642380 34 H 2.721650 1.089879 2.897609 4.203668 3.033281 35 H 2.160537 4.172176 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449937 2.685975 3.766270 3.750233 39 H 3.735009 3.917204 2.133553 3.577357 4.908381 40 H 5.159447 5.044432 3.426071 5.646107 6.479833 41 H 5.604017 5.735708 3.423558 5.339404 6.999066 42 H 4.941993 2.860827 3.752108 6.229907 5.528643 43 H 4.948876 5.363721 7.158858 5.825772 3.494297 44 H 6.457711 4.456933 4.797643 7.243116 7.037774 45 H 6.334173 6.888021 8.583619 6.863363 4.839160 46 H 4.580781 5.215304 6.173519 4.622960 3.727905 47 H 8.291583 8.765449 10.410258 8.612275 6.866435 48 H 7.060286 7.543222 8.550213 6.972206 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402073 4.185354 6.869805 4.129193 4.805140 22 C 6.652096 7.247076 1.368373 8.007705 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910839 7.745805 1.475049 9.258107 9.116971 25 C 4.534244 4.153587 7.384459 5.130801 4.785956 26 C 9.125752 9.106611 2.508055 10.487239 10.473685 27 C 8.099204 7.516202 2.484381 9.395357 8.888535 28 C 10.321730 10.101006 3.778912 11.674630 11.479446 29 C 9.422691 8.687733 3.763801 10.700490 10.047367 30 C 10.454063 9.913443 4.266664 11.770853 11.286150 31 C 11.808060 11.139149 5.704594 13.109400 12.500484 32 H 2.765944 3.846529 4.315013 3.985862 4.811420 33 H 4.123113 4.471005 3.659648 5.449164 5.722610 34 H 2.942030 4.210156 4.680630 4.229901 5.209970 35 H 4.551620 3.774520 4.071403 5.567806 4.933608 36 H 3.381421 2.958693 5.335339 4.156493 3.803201 37 H 4.574514 4.589589 4.290078 5.532190 5.540500 38 H 3.962720 2.851588 4.917865 5.012657 4.165623 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335472 4.693721 7.094894 3.997493 5.204962 43 H 7.567639 8.282152 2.213683 8.914736 9.544903 44 H 5.408496 4.672892 8.125105 5.877462 5.188527 45 H 9.249194 9.498273 2.735442 10.614036 10.840228 46 H 7.330507 6.551099 2.673396 8.581736 7.912435 47 H 11.257763 11.134418 4.655195 12.619603 12.511546 48 H 9.761877 8.771613 4.633867 10.983993 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756573 8.826066 0.000000 24 C 7.934323 2.536681 9.768362 0.000000 25 C 2.091511 7.702233 5.217832 8.162783 0.000000 26 C 9.018161 3.022593 11.072157 1.401365 9.328211 27 C 8.099999 3.766757 9.714105 1.400857 7.980361 28 C 10.094445 4.404391 12.174930 2.421961 10.202324 29 C 9.280773 4.948091 10.948937 2.422024 8.981753 30 C 10.212187 5.203036 12.118496 2.791754 10.044079 31 C 11.474514 6.616789 13.395521 4.229700 11.163009 32 H 4.769767 4.230505 4.838552 5.697218 5.924844 33 H 3.245751 3.817186 6.102058 4.692269 3.888669 34 H 2.642764 4.444632 5.188136 5.971791 4.134688 35 H 6.321310 4.869950 5.694307 4.863360 6.510835 36 H 5.984558 5.798471 4.302638 6.375293 6.461710 37 H 6.875154 4.677862 5.930698 5.330840 7.535782 38 H 3.770884 5.622238 5.057096 5.622965 3.251044 39 H 4.680588 7.217166 3.372270 7.354247 4.238187 40 H 4.581320 8.524379 2.163054 9.986766 5.829425 41 H 5.641945 9.388800 2.141532 9.781215 5.300229 42 H 1.081185 6.861772 4.882236 8.273504 3.152428 43 H 7.557387 1.079922 9.796672 2.941691 8.488262 44 H 3.135850 8.551610 5.751290 8.774871 1.080504 45 H 9.162782 2.726974 11.317245 2.161991 9.694745 46 H 7.454629 4.031067 8.803283 2.146684 7.218623 47 H 10.968909 5.068209 13.169581 3.406310 11.139100 48 H 9.609934 5.890338 11.100707 3.406705 9.085903 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152496 8.075694 7.531512 8.391744 33 H 5.792477 4.971299 6.891870 6.215596 7.072692 34 H 7.002668 6.439351 8.235024 7.760612 8.567895 35 H 6.183744 4.662303 7.124164 5.845649 6.978157 36 H 7.651046 6.349299 8.708671 7.584825 8.678712 37 H 6.461493 5.534611 7.555110 6.775349 7.690721 38 H 6.961878 5.267027 7.824629 6.356952 7.560504 39 H 8.745049 6.945527 9.631515 8.025127 9.310911 40 H 11.157685 10.230729 12.393442 11.562697 12.577941 41 H 11.162468 9.422374 12.094530 10.502168 11.793660 42 H 9.287583 8.600545 10.443489 9.836014 10.691546 43 H 2.916130 4.304243 4.246809 5.302423 5.276922 44 H 9.947011 8.448457 10.720306 9.340891 10.442128 45 H 1.084505 3.404045 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398310 3.329251 0.000000 34 H 9.946580 2.562209 1.782546 0.000000 35 H 8.226740 3.061651 4.269414 4.699612 0.000000 36 H 9.963275 2.502437 4.747915 4.521915 1.777485 37 H 9.003323 2.488117 4.909123 4.831506 1.774753 38 H 8.740964 4.038715 2.567892 3.507068 3.450583 39 H 10.467900 4.300911 4.513770 4.670742 3.444597 40 H 13.942982 4.520699 6.127514 4.696284 6.453962 41 H 12.943878 5.785608 6.577215 6.217406 5.484797 42 H 12.000573 4.678428 3.636502 2.534681 6.707152 43 H 6.618993 5.166601 4.632098 5.206473 5.932547 44 H 11.472943 6.864984 4.778286 5.186482 7.124795 45 H 4.587357 6.825846 5.997018 7.006716 6.639186 46 H 4.600729 5.592515 4.467699 5.939461 3.821889 47 H 2.674336 8.951083 7.786595 9.075112 8.138897 48 H 2.673181 8.067926 6.701241 8.300491 6.074027 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801172 0.000000 39 H 3.095297 4.632523 2.390031 0.000000 40 H 4.975793 6.201096 5.988405 4.955787 0.000000 41 H 4.460384 6.230063 4.724910 2.501819 4.297650 42 H 6.205288 6.991497 4.582170 5.346273 4.212392 43 H 6.842733 5.655005 6.600562 8.272124 9.365270 44 H 7.148473 8.296883 3.768103 4.599076 6.604735 45 H 7.950817 6.661231 7.481981 9.248870 11.196665 46 H 5.533166 4.945248 4.345722 5.923626 9.468735 47 H 9.688970 8.460648 8.858903 10.691125 13.301298 48 H 7.840284 7.199062 6.449436 8.003744 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.431175 7.513003 0.000000 44 H 5.503092 4.168857 9.340950 0.000000 45 H 11.600624 9.310447 2.267108 10.392849 0.000000 46 H 8.400487 8.022511 4.774038 7.655109 4.295394 47 H 13.147668 11.271167 4.702800 11.667577 2.461274 48 H 10.446551 10.255679 6.322297 9.330540 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6736353987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2587 167. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000752 -0.000003302 -0.000001935 2 9 0.000000451 -0.000002402 -0.000000042 3 9 -0.000000233 0.000001253 0.000000616 4 8 -0.000000417 0.000001342 0.000000686 5 7 0.000000134 -0.000000931 0.000003175 6 7 0.000000408 -0.000000314 -0.000001571 7 7 -0.000000653 0.000000024 0.000003976 8 7 -0.000000291 -0.000001195 0.000005201 9 7 -0.000000320 0.000002767 -0.000001150 10 6 0.000000106 -0.000000087 0.000000189 11 6 0.000000157 -0.000000577 -0.000001603 12 6 0.000000163 -0.000001286 0.000001568 13 6 0.000000008 0.000000320 0.000000359 14 6 -0.000000069 0.000001064 -0.000002713 15 6 -0.000000021 -0.000000931 -0.000001591 16 6 0.000000176 -0.000000934 -0.000000003 17 6 -0.000000471 0.000001949 0.000000662 18 6 0.000000623 -0.000001115 -0.000001635 19 6 0.000000075 -0.000000611 0.000000260 20 6 -0.000000427 0.000002271 0.000000767 21 6 0.000000345 -0.000002155 0.000003925 22 6 0.000000681 -0.000002568 -0.000002159 23 6 -0.000000319 0.000001024 0.000000519 24 6 0.000000026 -0.000000305 -0.000001628 25 6 -0.000000050 0.000000363 0.000005260 26 6 0.000000105 -0.000001171 -0.000002043 27 6 -0.000000186 0.000001271 -0.000000797 28 6 0.000000319 -0.000000398 -0.000001692 29 6 -0.000000655 0.000002166 -0.000001030 30 6 -0.000000248 0.000001232 -0.000001227 31 6 -0.000000284 0.000002139 -0.000001253 32 1 0.000000470 -0.000001396 -0.000002021 33 1 0.000000143 -0.000001428 0.000001593 34 1 0.000000476 -0.000002594 0.000001054 35 1 -0.000000249 0.000002015 -0.000002413 36 1 -0.000000135 0.000001481 -0.000002699 37 1 0.000000124 0.000000650 -0.000004020 38 1 -0.000000424 0.000001520 0.000001862 39 1 -0.000000628 0.000002877 0.000000807 40 1 0.000000321 -0.000001596 0.000000044 41 1 -0.000000767 0.000003459 0.000000995 42 1 0.000000430 -0.000003139 0.000003458 43 1 0.000000884 -0.000003733 -0.000002056 44 1 -0.000000612 0.000001038 0.000006200 45 1 0.000000648 -0.000002433 -0.000002449 46 1 -0.000000318 0.000001996 -0.000000725 47 1 0.000000360 -0.000001028 -0.000002220 48 1 -0.000000610 0.000003411 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001711 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 0.000000081 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= 9.09D-13 DEPred=-1.63D-11 R=-5.57D-02 Trust test=-5.57D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.25920161D-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: 0.28191 0.71809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 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 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.658909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550698 2.613051 2 9 0 -3.555457 -0.924280 1.740455 3 9 0 -6.938800 -0.986715 -1.491130 4 8 0 -0.783505 0.306809 -1.221873 5 7 0 -2.203783 2.004651 0.784478 6 7 0 1.569205 -1.036958 0.238668 7 7 0 -1.994671 2.742601 -0.325320 8 7 0 -3.829725 3.466293 0.764801 9 7 0 8.696819 0.780406 -1.731142 10 6 0 -1.506664 -0.179499 -0.116717 11 6 0 -0.867567 -1.537869 0.290949 12 6 0 -1.387735 0.834063 1.046900 13 6 0 -2.976277 -0.397514 -0.489788 14 6 0 -0.783454 -2.491131 -0.903804 15 6 0 0.498720 -1.349542 0.899593 16 6 0 -3.934628 -0.764329 0.453200 17 6 0 -3.420329 -0.237595 -1.803042 18 6 0 2.669097 -0.932661 1.066651 19 6 0 -5.270063 -0.968426 0.152993 20 6 0 -4.752100 -0.433374 -2.158059 21 6 0 -3.306605 2.438586 1.412926 22 6 0 2.416190 -1.173736 2.389665 23 6 0 -5.651865 -0.795520 -1.168829 24 6 0 3.973883 -0.574163 0.479468 25 6 0 -2.993500 3.608019 -0.292597 26 6 0 5.158066 -0.666407 1.223125 27 6 0 4.034252 -0.131983 -0.848399 28 6 0 6.375319 -0.316873 0.660575 29 6 0 5.247062 0.218560 -1.422322 30 6 0 6.420957 0.127789 -0.666385 31 6 0 7.681617 0.489274 -1.256092 32 1 0 -1.519499 -1.969441 1.057607 33 1 0 -0.343403 1.144274 1.131727 34 1 0 -1.718781 0.407361 1.993562 35 1 0 -0.125090 -2.073244 -1.666096 36 1 0 -1.773498 -2.650973 -1.336801 37 1 0 -0.383535 -3.455385 -0.583211 38 1 0 -1.026491 1.241688 -1.341728 39 1 0 -2.695113 0.039253 -2.559144 40 1 0 -5.980299 -1.248890 0.920522 41 1 0 -5.093704 -0.310246 -3.178586 42 1 0 -3.674659 1.985530 2.323001 43 1 0 3.095481 -1.143387 3.228637 44 1 0 -3.115062 4.364797 -1.054174 45 1 0 5.135337 -1.024980 2.246385 46 1 0 3.117384 -0.064795 -1.421901 47 1 0 7.289533 -0.391455 1.238434 48 1 0 5.290725 0.562932 -2.449453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531295 4.239656 6.295503 0.000000 5 N 4.975463 3.364454 6.045415 2.987524 0.000000 6 N 2.561247 5.341369 8.682215 3.078008 4.876959 7 N 5.885797 4.488819 6.301692 2.864230 1.349055 8 N 7.044979 4.506025 5.880890 4.817538 2.186429 9 N 9.345261 12.848199 15.736992 9.505798 11.253899 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569774 2.876075 6.369549 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138977 6.363686 2.815961 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942678 4.323666 5.696699 19 C 6.536529 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144161 4.593083 21 C 5.820153 3.387930 5.775731 4.225243 1.341441 22 C 1.715290 6.012011 10.129727 5.047105 5.832916 23 C 7.480432 3.588236 1.340386 4.991881 4.852384 24 C 3.981069 7.642227 11.096851 5.128685 6.701258 25 C 7.009101 4.999083 6.173610 4.079904 2.086752 26 C 4.698521 8.732675 12.401771 6.498263 7.843709 27 C 4.972871 8.058137 11.025041 4.852092 6.792979 28 C 6.073786 10.007767 13.503492 7.428415 8.888522 29 C 6.290300 9.423034 12.245515 6.034542 7.973404 30 C 6.755978 10.316422 13.431509 7.228062 8.945040 31 C 8.189679 11.715343 14.696611 8.467158 10.206930 32 H 2.789426 2.388257 6.068825 3.304396 4.041813 33 H 3.266477 3.868689 7.410786 2.536625 2.078904 34 H 3.217340 2.282698 6.429240 3.350206 2.061176 35 H 4.400417 4.969117 6.902014 2.509083 5.191868 36 H 4.818658 3.953018 5.428988 3.121181 5.134180 37 H 3.891863 4.676217 7.063296 3.836922 5.915730 38 H 5.159597 4.537283 6.320087 0.973348 2.547328 39 H 6.418896 4.489447 4.494679 2.348217 3.909475 40 H 6.953983 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423676 42 H 5.677661 2.969943 5.834076 4.872680 2.128590 43 H 2.451438 6.818920 11.089975 6.079197 6.630705 44 H 7.964972 5.998186 6.591706 4.683113 3.127517 45 H 4.424201 8.706091 12.639433 6.988216 8.073321 46 H 4.904725 7.434112 10.098592 3.923651 6.120909 47 H 6.774718 10.869670 14.500011 8.468449 9.801553 48 H 7.116438 9.900610 12.364509 6.202324 8.288818 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960588 13.052127 0.000000 10 C 3.212865 2.969904 4.411971 10.374914 0.000000 11 C 2.488273 4.469069 5.834429 10.046926 1.555573 12 C 3.591302 2.427730 3.601601 10.460336 1.547726 13 C 4.647681 3.294074 4.151069 11.797865 1.531821 14 C 2.992468 5.403114 6.896007 10.062953 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082657 4.243380 12.911662 2.561610 17 C 5.450046 3.619079 4.525507 12.160048 2.551310 18 C 1.380651 6.098841 7.853445 6.862629 4.405064 19 C 6.840148 4.972796 4.702725 14.201485 3.854650 20 C 6.787305 4.587938 4.959970 13.510328 3.842446 21 C 6.101788 2.198885 1.322839 12.518663 3.526183 22 C 2.315790 6.493422 7.948679 7.761831 4.760172 23 C 7.360923 5.157992 5.022169 14.445915 4.320777 24 C 2.460618 6.875481 8.792212 5.387743 5.526987 25 C 6.532712 1.321998 1.355526 12.113148 4.072702 26 C 3.739838 8.073454 9.903012 4.831536 6.815488 27 C 2.842033 6.699608 8.797280 4.832310 5.589218 28 C 4.878039 8.965997 10.884215 3.509087 7.921408 29 C 4.226327 7.747056 9.885309 3.508827 6.890273 30 C 5.071021 8.819090 10.875218 2.595990 7.952592 31 C 6.474973 9.978696 12.060582 1.158044 9.282776 32 H 3.328705 4.933722 5.913552 10.941295 2.140817 33 H 3.035358 2.721088 4.204860 9.489680 2.159667 34 H 3.997069 3.302526 3.914461 11.067850 2.200609 35 H 2.751844 5.337169 7.093663 9.272197 2.809909 36 H 4.032469 5.492054 6.787175 11.025307 2.769114 37 H 3.215193 6.409158 7.848758 10.085262 3.494348 38 H 3.798357 2.055042 4.152644 9.742032 1.936747 39 H 5.212521 3.576126 4.907195 11.446004 2.725016 40 H 7.583194 5.776621 5.184802 15.052147 4.715175 41 H 7.523303 5.202404 5.604480 13.909103 4.717944 42 H 6.401405 3.226317 2.155155 13.074474 3.916603 43 H 3.358685 7.324012 8.676296 7.724983 5.770633 44 H 7.265862 2.101910 2.150981 12.362309 4.910845 45 H 4.092478 8.464357 10.136023 5.635981 7.100371 46 H 2.469706 5.934397 8.093984 5.651556 4.806088 47 H 5.842805 9.922906 11.778983 3.488853 8.902496 48 H 4.861621 7.895562 10.096709 3.487799 7.224774 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424883 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854392 5.829367 20 C 4.723045 4.816339 2.436794 4.643024 6.144893 21 C 4.797910 2.527950 3.431167 6.002970 5.393879 22 C 3.914111 4.506009 6.162180 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512680 24 C 4.940031 5.572434 7.019643 5.312294 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180156 26 C 6.159273 6.717885 8.317085 6.569254 4.720260 27 C 5.225175 5.824375 7.024715 5.364600 4.127701 28 C 7.354376 7.857411 9.422430 7.643475 5.971428 29 C 6.588552 7.106084 8.298943 6.631621 5.513346 30 C 7.537472 8.025574 9.413561 7.669331 6.301404 31 C 8.921390 9.363536 10.722141 8.981333 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735005 3.917207 2.133553 3.577350 4.908378 40 H 5.159447 5.044433 3.426071 5.646107 6.479834 41 H 5.604013 5.735711 3.423558 5.339396 6.999063 42 H 4.941998 2.860827 3.752122 6.229914 5.528642 43 H 4.948876 5.363722 7.158858 5.825772 3.494297 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334165 6.888053 8.583626 6.863336 4.839154 46 H 4.580790 5.215268 6.173511 4.622993 3.727910 47 H 8.291578 8.765475 10.410266 8.612255 6.866432 48 H 7.060292 7.543197 8.550208 6.972230 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185371 6.869806 4.129204 4.805159 22 C 6.652097 7.247075 1.368373 8.007705 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258108 9.116971 25 C 4.534244 4.153598 7.384465 5.130803 4.785967 26 C 9.125758 9.106614 2.508055 10.487243 10.473686 27 C 8.099202 7.516200 2.484381 9.395355 8.888534 28 C 10.321736 10.101010 3.778912 11.674635 11.479449 29 C 9.422689 8.687731 3.763800 10.700489 10.047366 30 C 10.454065 9.913445 4.266663 11.770855 11.286151 31 C 11.808063 11.139151 5.704594 13.109403 12.500486 32 H 2.765945 3.846525 4.315013 3.985862 4.811416 33 H 4.123113 4.471007 3.659652 5.449165 5.722611 34 H 2.942032 4.210159 4.680631 4.229904 5.209974 35 H 4.551621 3.774514 4.071403 5.567805 4.933602 36 H 3.381422 2.958686 5.335338 4.156492 3.803194 37 H 4.574516 4.589584 4.290075 5.532190 5.540493 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335486 4.693740 7.094892 3.997512 5.204986 43 H 7.567640 8.282151 2.213683 8.914737 9.544902 44 H 5.408494 4.672901 8.125113 5.877461 5.188536 45 H 9.249201 9.498276 2.735440 10.614040 10.840228 46 H 7.330500 6.551093 2.673395 8.581731 7.912431 47 H 11.257771 11.134423 4.655195 12.619609 12.511549 48 H 9.761873 8.771611 4.633866 10.983990 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756590 8.826066 0.000000 24 C 7.934325 2.536680 9.768362 0.000000 25 C 2.091511 7.702236 5.217839 8.162790 0.000000 26 C 9.018185 3.022595 11.072159 1.401365 9.328245 27 C 8.099975 3.766753 9.714104 1.400856 7.980339 28 C 10.094466 4.404392 12.174932 2.421961 10.202357 29 C 9.280752 4.948087 10.948937 2.422024 8.981735 30 C 10.212188 5.203034 12.118497 2.791753 10.044088 31 C 11.474516 6.616787 13.395524 4.229700 11.163020 32 H 4.769770 4.230505 4.838549 5.697218 5.924845 33 H 3.245749 3.817189 6.102059 4.692273 3.888669 34 H 2.642764 4.444632 5.188139 5.971792 4.134688 35 H 6.321315 4.869950 5.694303 4.863360 6.510838 36 H 5.984566 5.798471 4.302633 6.375293 6.461714 37 H 6.875159 4.677860 5.930694 5.330837 7.535785 38 H 3.770889 5.622243 5.057094 5.622972 3.251049 39 H 4.680605 7.217164 3.372270 7.354247 4.238202 40 H 4.581329 8.524380 2.163054 9.986767 5.829424 41 H 5.641966 9.388799 2.141532 9.781214 5.300244 42 H 1.081185 6.861767 4.882259 8.273502 3.152428 43 H 7.557384 1.079922 9.796672 2.941688 8.488264 44 H 3.135850 8.551615 5.751294 8.774880 1.080504 45 H 9.162824 2.726980 11.317246 2.161991 9.694797 46 H 7.454583 4.031062 8.803280 2.146684 7.218572 47 H 10.968944 5.068211 13.169585 3.406310 11.139147 48 H 9.609898 5.890333 11.100706 3.406705 9.085866 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531516 8.391743 33 H 5.792502 4.971276 6.891891 6.215578 7.072695 34 H 7.002684 6.439334 8.235037 7.760598 8.567895 35 H 6.183730 4.662322 7.124153 5.845665 6.978159 36 H 7.651032 6.349315 8.708659 7.584839 8.678713 37 H 6.461469 5.534633 7.555089 6.775367 7.690719 38 H 6.961899 5.267017 7.824649 6.356945 7.560512 39 H 8.745051 6.945525 9.631518 8.025126 9.310913 40 H 11.157688 10.230727 12.393447 11.562696 12.577943 41 H 11.162468 9.422374 12.094532 10.502168 11.793661 42 H 9.287601 8.600520 10.443505 9.835991 10.691543 43 H 2.916135 4.304236 4.246811 5.302416 5.276918 44 H 9.947047 8.448436 10.720342 9.340874 10.442140 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398312 3.329252 0.000000 34 H 9.946580 2.562209 1.782545 0.000000 35 H 8.226742 3.061651 4.269414 4.699612 0.000000 36 H 9.963276 2.502437 4.747915 4.521916 1.777485 37 H 9.003320 2.488117 4.909123 4.831506 1.774753 38 H 8.740973 4.038715 2.567893 3.507069 3.450582 39 H 10.467903 4.300907 4.513771 4.670745 3.444589 40 H 13.942984 4.520699 6.127514 4.696287 6.453961 41 H 12.943881 5.785603 6.577217 6.217410 5.484789 42 H 12.000571 4.678433 3.636498 2.534680 6.707159 43 H 6.618989 5.166602 4.632100 5.206472 5.932547 44 H 11.472957 6.864985 4.778287 5.186482 7.124799 45 H 4.587357 6.825836 5.997059 7.006744 6.639161 46 H 4.600729 5.592524 4.467651 5.939429 3.821928 47 H 2.674336 8.951077 7.786627 9.075134 8.138879 48 H 2.673181 8.067933 6.701209 8.300468 6.074054 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095288 4.632515 2.390031 0.000000 40 H 4.975793 6.201097 5.988402 4.955787 0.000000 41 H 4.460375 6.230054 4.724909 2.501819 4.297649 42 H 6.205298 6.991504 4.582176 5.346292 4.212409 43 H 6.842733 5.655004 6.600566 8.272123 9.365271 44 H 7.148476 8.296885 3.768106 4.599090 6.604732 45 H 7.950791 6.661188 7.482009 9.248872 11.196669 46 H 5.533198 4.945294 4.345691 5.923619 9.468730 47 H 9.688952 8.460616 8.858930 10.691130 13.301304 48 H 7.840308 7.199095 6.449418 8.003742 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127947 0.000000 43 H 10.431174 7.512995 0.000000 44 H 5.503106 4.168857 9.340953 0.000000 45 H 11.600622 9.310482 2.267124 10.392905 0.000000 46 H 8.400486 8.022467 4.774028 7.655057 4.295394 47 H 13.147670 11.271196 4.702805 11.667630 2.461275 48 H 10.446552 10.255643 6.322287 9.330501 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731444452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3306 551. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000790 -0.000003183 -0.000001982 2 9 0.000000460 -0.000002407 -0.000000210 3 9 -0.000000319 0.000001276 0.000000606 4 8 -0.000000340 0.000001368 0.000000659 5 7 0.000000064 -0.000001169 0.000003115 6 7 -0.000000020 -0.000000250 -0.000001553 7 7 -0.000000238 0.000000230 0.000003980 8 7 -0.000000061 -0.000001238 0.000005254 9 7 -0.000000562 0.000002739 -0.000001052 10 6 -0.000000020 0.000000012 0.000000315 11 6 0.000000167 -0.000000434 -0.000001556 12 6 0.000000207 -0.000001389 0.000001477 13 6 -0.000000136 0.000000327 0.000000318 14 6 -0.000000034 0.000000995 -0.000002769 15 6 0.000000517 -0.000000998 -0.000001729 16 6 0.000000204 -0.000000894 0.000000203 17 6 -0.000000402 0.000001933 0.000000690 18 6 0.000000135 -0.000001135 -0.000001737 19 6 0.000000145 -0.000000604 0.000000234 20 6 -0.000000509 0.000002260 0.000000741 21 6 0.000000161 -0.000001980 0.000003861 22 6 0.000000682 -0.000002792 -0.000001766 23 6 -0.000000217 0.000000990 0.000000535 24 6 0.000000268 -0.000000306 -0.000001546 25 6 -0.000000435 0.000000119 0.000005312 26 6 0.000000467 -0.000001118 -0.000001929 27 6 -0.000000247 0.000001332 -0.000001169 28 6 0.000000139 -0.000000331 -0.000001862 29 6 -0.000000281 0.000002103 -0.000000912 30 6 -0.000000192 0.000001272 -0.000001307 31 6 -0.000000274 0.000002104 -0.000001232 32 1 0.000000408 -0.000001426 -0.000001937 33 1 0.000000181 -0.000001434 0.000001596 34 1 0.000000461 -0.000002582 0.000001007 35 1 -0.000000256 0.000002010 -0.000002389 36 1 -0.000000135 0.000001477 -0.000002698 37 1 0.000000114 0.000000667 -0.000004025 38 1 -0.000000429 0.000001562 0.000001873 39 1 -0.000000630 0.000002907 0.000000817 40 1 0.000000315 -0.000001602 0.000000057 41 1 -0.000000770 0.000003485 0.000000977 42 1 0.000000410 -0.000003150 0.000003443 43 1 0.000000886 -0.000003736 -0.000002064 44 1 -0.000000581 0.000001033 0.000006207 45 1 0.000000610 -0.000002360 -0.000002425 46 1 -0.000000370 0.000001929 -0.000000738 47 1 0.000000327 -0.000000969 -0.000002173 48 1 -0.000000656 0.000003355 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001706 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 0.000000032 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= 1.36D-11 DEPred=-4.66D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.99170227D-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: 0.71117 0.28883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.878033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550701 2.613051 2 9 0 -3.555459 -0.924284 1.740454 3 9 0 -6.938799 -0.986712 -1.491134 4 8 0 -0.783505 0.306811 -1.221870 5 7 0 -2.203784 2.004650 0.784482 6 7 0 1.569205 -1.036959 0.238668 7 7 0 -1.994668 2.742604 -0.325313 8 7 0 -3.829727 3.466292 0.764802 9 7 0 8.696818 0.780406 -1.731145 10 6 0 -1.506664 -0.179499 -0.116715 11 6 0 -0.867567 -1.537869 0.290949 12 6 0 -1.387737 0.834062 1.046903 13 6 0 -2.976276 -0.397514 -0.489788 14 6 0 -0.783454 -2.491130 -0.903805 15 6 0 0.498720 -1.349543 0.899593 16 6 0 -3.934629 -0.764331 0.453199 17 6 0 -3.420327 -0.237592 -1.803042 18 6 0 2.669098 -0.932661 1.066651 19 6 0 -5.270064 -0.968427 0.152990 20 6 0 -4.752099 -0.433370 -2.158061 21 6 0 -3.306609 2.438583 1.412926 22 6 0 2.416191 -1.173738 2.389664 23 6 0 -5.651864 -0.795518 -1.168832 24 6 0 3.973883 -0.574163 0.479467 25 6 0 -2.993497 3.608021 -0.292592 26 6 0 5.158065 -0.666394 1.223128 27 6 0 4.034253 -0.131997 -0.848404 28 6 0 6.375318 -0.316860 0.660577 29 6 0 5.247063 0.218545 -1.422328 30 6 0 6.420957 0.127788 -0.666387 31 6 0 7.681617 0.489273 -1.256095 32 1 0 -1.519498 -1.969442 1.057607 33 1 0 -0.343405 1.144273 1.131732 34 1 0 -1.718784 0.407359 1.993565 35 1 0 -0.125090 -2.073242 -1.666096 36 1 0 -1.773498 -2.650972 -1.336802 37 1 0 -0.383535 -3.455385 -0.583213 38 1 0 -1.026490 1.241690 -1.341724 39 1 0 -2.695111 0.039258 -2.559142 40 1 0 -5.980300 -1.248892 0.920518 41 1 0 -5.093702 -0.310239 -3.178587 42 1 0 -3.674667 1.985523 2.322998 43 1 0 3.095482 -1.143390 3.228636 44 1 0 -3.115058 4.364801 -1.054167 45 1 0 5.135335 -1.024955 2.246392 46 1 0 3.117387 -0.064820 -1.421909 47 1 0 7.289530 -0.391431 1.238440 48 1 0 5.290728 0.562907 -2.449462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531295 4.239657 6.295503 0.000000 5 N 4.975464 3.364456 6.045415 2.987524 0.000000 6 N 2.561247 5.341370 8.682215 3.078007 4.876960 7 N 5.885796 4.488822 6.301696 2.864231 1.349055 8 N 7.044981 4.506026 5.880886 4.817536 2.186429 9 N 9.345261 12.848201 15.736989 9.505797 11.253900 10 C 3.802588 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569775 2.876076 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138977 6.363686 2.815961 5.007963 15 C 1.744572 4.162242 7.820736 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219565 3.611948 3.610832 2.754445 3.633580 18 C 2.535022 6.260925 9.942679 4.323665 5.696700 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593083 21 C 5.820156 3.387930 5.775726 4.225241 1.341441 22 C 1.715290 6.012013 10.129729 5.047104 5.832917 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642229 11.096851 5.128685 6.701260 25 C 7.009101 4.999086 6.173611 4.079903 2.086752 26 C 4.698521 8.732676 12.401771 6.498260 7.843704 27 C 4.972872 8.058141 11.025040 4.852094 6.792988 28 C 6.073786 10.007768 13.503491 7.428413 8.888518 29 C 6.290301 9.423038 12.245514 6.034544 7.973412 30 C 6.755978 10.316424 13.431507 7.228062 8.945042 31 C 8.189679 11.715345 14.696609 8.467157 10.206932 32 H 2.789426 2.388257 6.068827 3.304396 4.041813 33 H 3.266476 3.868690 7.410786 2.536626 2.078904 34 H 3.217343 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969116 6.902013 2.509083 5.191869 36 H 4.818658 3.953016 5.428988 3.121181 5.134180 37 H 3.891863 4.676217 7.063296 3.836922 5.915731 38 H 5.159596 4.537284 6.320087 0.973348 2.547328 39 H 6.418896 4.489447 4.494679 2.348216 3.909474 40 H 6.953986 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677666 2.969940 5.834068 4.872678 2.128590 43 H 2.451438 6.818923 11.089977 6.079196 6.630707 44 H 7.964972 5.998189 6.591709 4.683113 3.127517 45 H 4.424201 8.706091 12.639434 6.988212 8.073311 46 H 4.904726 7.434117 10.098591 3.923656 6.120925 47 H 6.774717 10.869671 14.500010 8.468445 9.801545 48 H 7.116438 9.900614 12.364507 6.202327 8.288831 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960586 13.052129 0.000000 10 C 3.212865 2.969906 4.411970 10.374914 0.000000 11 C 2.488272 4.469070 5.834428 10.046926 1.555573 12 C 3.591304 2.427730 3.601601 10.460338 1.547726 13 C 4.647681 3.294077 4.151068 11.797864 1.531821 14 C 2.992467 5.403116 6.896006 10.062952 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514756 4.082661 4.243380 12.911662 2.561610 17 C 5.450045 3.619082 4.525504 12.160046 2.551309 18 C 1.380651 6.098840 7.853446 6.862629 4.405064 19 C 6.840148 4.972800 4.702724 14.201485 3.854650 20 C 6.787305 4.587941 4.959966 13.510325 3.842446 21 C 6.101789 2.198885 1.322839 12.518666 3.526182 22 C 2.315790 6.493420 7.948681 7.761831 4.760172 23 C 7.360923 5.157995 5.022166 14.445914 4.320777 24 C 2.460618 6.875479 8.792214 5.387744 5.526987 25 C 6.532711 1.321998 1.355526 12.113147 4.072703 26 C 3.739839 8.073445 9.903007 4.831536 6.815486 27 C 2.842032 6.699615 8.797289 4.832310 5.589220 28 C 4.878040 8.965989 10.884210 3.509087 7.921407 29 C 4.226327 7.747062 9.885318 3.508827 6.890275 30 C 5.071021 8.819089 10.875220 2.595990 7.952593 31 C 6.474973 9.978694 12.060584 1.158044 9.282776 32 H 3.328704 4.933724 5.913552 10.941295 2.140817 33 H 3.035359 2.721087 4.204860 9.489683 2.159667 34 H 3.997072 3.302526 3.914461 11.067855 2.200609 35 H 2.751844 5.337171 7.093661 9.272195 2.809909 36 H 4.032468 5.492056 6.787174 11.025306 2.769114 37 H 3.215192 6.409159 7.848757 10.085261 3.494348 38 H 3.798356 2.055043 4.152643 9.742030 1.936747 39 H 5.212520 3.576128 4.907191 11.446001 2.725015 40 H 7.583195 5.776625 5.184801 15.052148 4.715175 41 H 7.523302 5.202407 5.604475 13.909099 4.717944 42 H 6.401408 3.226317 2.155155 13.074480 3.916601 43 H 3.358685 7.324011 8.676299 7.724984 5.770634 44 H 7.265862 2.101910 2.150981 12.362306 4.910846 45 H 4.092480 8.464343 10.136012 5.635981 7.100368 46 H 2.469704 5.934413 8.094000 5.651556 4.806092 47 H 5.842806 9.922894 11.778974 3.488853 8.902494 48 H 4.861620 7.895573 10.096724 3.487799 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494032 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854391 5.829368 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431164 6.002968 5.393880 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572437 7.019643 5.312293 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180156 26 C 6.159274 6.717882 8.317084 6.569258 4.720260 27 C 5.225174 5.824383 7.024716 5.364595 4.127700 28 C 7.354377 7.857409 9.422429 7.643478 5.971429 29 C 6.588551 7.106091 8.298944 6.631616 5.513345 30 C 7.537472 8.025577 9.413560 7.669330 6.301404 31 C 8.921389 9.363538 10.722141 8.981332 7.721544 32 H 1.095004 2.806620 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172177 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735005 3.917206 2.133553 3.577350 4.908378 40 H 5.159448 5.044433 3.426071 5.646107 6.479835 41 H 5.604014 5.735710 3.423558 5.339397 6.999063 42 H 4.941997 2.860827 3.752117 6.229912 5.528644 43 H 4.948876 5.363723 7.158859 5.825772 3.494297 44 H 6.457714 4.456933 4.797648 7.243120 7.037776 45 H 6.334167 6.888046 8.583624 6.863343 4.839156 46 H 4.580787 5.215281 6.173513 4.622983 3.727909 47 H 8.291580 8.765471 10.410264 8.612260 6.866433 48 H 7.060291 7.543208 8.550210 6.972222 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185367 6.869808 4.129202 4.805154 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258109 9.116970 25 C 4.534247 4.153598 7.384465 5.130806 4.785968 26 C 9.125758 9.106612 2.508055 10.487243 10.473685 27 C 8.099203 7.516200 2.484381 9.395356 8.888532 28 C 10.321736 10.101008 3.778912 11.674635 11.479447 29 C 9.422691 8.687730 3.763801 10.700490 10.047364 30 C 10.454066 9.913443 4.266664 11.770855 11.286149 31 C 11.808064 11.139149 5.704594 13.109402 12.500484 32 H 2.765946 3.846527 4.315013 3.985863 4.811418 33 H 4.123114 4.471007 3.659653 5.449165 5.722611 34 H 2.942032 4.210158 4.680634 4.229903 5.209973 35 H 4.551620 3.774514 4.071402 5.567804 4.933601 36 H 3.381420 2.958687 5.335338 4.156490 3.803194 37 H 4.574515 4.589584 4.290075 5.532190 5.540494 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335481 4.693734 7.094897 3.997505 5.204978 43 H 7.567642 8.282151 2.213683 8.914739 9.544902 44 H 5.408498 4.672903 8.125111 5.877465 5.188539 45 H 9.249201 9.498275 2.735441 10.614040 10.840228 46 H 7.330502 6.551093 2.673395 8.581733 7.912430 47 H 11.257771 11.134421 4.655195 12.619609 12.511547 48 H 9.761875 8.771610 4.633866 10.983991 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756585 8.826067 0.000000 24 C 7.934328 2.536680 9.768362 0.000000 25 C 2.091511 7.702236 5.217841 8.162789 0.000000 26 C 9.018182 3.022594 11.072159 1.401365 9.328236 27 C 8.099985 3.766754 9.714103 1.400856 7.980347 28 C 10.094464 4.404392 12.174932 2.421961 10.202349 29 C 9.280762 4.948088 10.948936 2.422024 8.981742 30 C 10.212192 5.203035 12.118496 2.791753 10.044087 31 C 11.474519 6.616787 13.395522 4.229700 11.163019 32 H 4.769770 4.230505 4.838551 5.697218 5.924846 33 H 3.245750 3.817189 6.102059 4.692275 3.888669 34 H 2.642764 4.444635 5.188138 5.971795 4.134688 35 H 6.321314 4.869950 5.694302 4.863359 6.510838 36 H 5.984563 5.798471 4.302633 6.375293 6.461715 37 H 6.875157 4.677860 5.930695 5.330836 7.535785 38 H 3.770888 5.622242 5.057094 5.622970 3.251048 39 H 4.680600 7.217163 3.372270 7.354245 4.238201 40 H 4.581327 8.524382 2.163054 9.986768 5.829427 41 H 5.641961 9.388799 2.141532 9.781213 5.300244 42 H 1.081185 6.861772 4.882251 8.273507 3.152428 43 H 7.557388 1.079922 9.796673 2.941689 8.488264 44 H 3.135850 8.551614 5.751298 8.774878 1.080504 45 H 9.162815 2.726978 11.317247 2.161991 9.694783 46 H 7.454599 4.031063 8.803279 2.146684 7.218589 47 H 10.968938 5.068211 13.169584 3.406310 11.139135 48 H 9.609912 5.890335 11.100705 3.406705 9.085879 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437946 32 H 6.805526 6.152499 8.075691 7.531515 8.391743 33 H 5.792498 4.971287 6.891888 6.215587 7.072698 34 H 7.002683 6.439343 8.235037 7.760606 8.567899 35 H 6.183734 4.662316 7.124155 5.845660 6.978157 36 H 7.651036 6.349310 8.708662 7.584834 8.678712 37 H 6.461475 5.534625 7.555093 6.775360 7.690718 38 H 6.961894 5.267020 7.824643 6.356948 7.560510 39 H 8.745049 6.945523 9.631515 8.025124 9.310910 40 H 11.157689 10.230729 12.393447 11.562697 12.577944 41 H 11.162466 9.422371 12.094529 10.502165 11.793658 42 H 9.287600 8.600531 10.443505 9.836002 10.691549 43 H 2.916133 4.304238 4.246810 5.302418 5.276920 44 H 9.947037 8.448443 10.720332 9.340880 10.442137 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398316 3.329251 0.000000 34 H 9.946584 2.562209 1.782545 0.000000 35 H 8.226740 3.061651 4.269415 4.699612 0.000000 36 H 9.963275 2.502437 4.747916 4.521915 1.777485 37 H 9.003319 2.488117 4.909123 4.831507 1.774753 38 H 8.740972 4.038715 2.567894 3.507069 3.450582 39 H 10.467900 4.300908 4.513771 4.670744 3.444589 40 H 13.942985 4.520701 6.127514 4.696286 6.453960 41 H 12.943877 5.785605 6.577217 6.217409 5.484789 42 H 12.000577 4.678431 3.636499 2.534681 6.707156 43 H 6.618990 5.166602 4.632100 5.206476 5.932547 44 H 11.472954 6.864987 4.778286 5.186482 7.124799 45 H 4.587357 6.825839 5.997050 7.006740 6.639168 46 H 4.600729 5.592521 4.467669 5.939442 3.821916 47 H 2.674336 8.951079 7.786621 9.075132 8.138883 48 H 2.673181 8.067931 6.701223 8.300478 6.074045 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095290 4.632516 2.390031 0.000000 40 H 4.975792 6.201096 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205293 6.991501 4.582174 5.346286 4.212402 43 H 6.842733 5.655004 6.600565 8.272122 9.365274 44 H 7.148478 8.296886 3.768107 4.599090 6.604736 45 H 7.950798 6.661199 7.482001 9.248870 11.196671 46 H 5.533188 4.945280 4.345700 5.923619 9.468732 47 H 9.688956 8.460624 8.858923 10.691126 13.301305 48 H 7.840300 7.199084 6.449424 8.003740 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431174 7.513002 0.000000 44 H 5.503108 4.168857 9.340952 0.000000 45 H 11.600621 9.310477 2.267119 10.392889 0.000000 46 H 8.400483 8.022483 4.774030 7.655073 4.295394 47 H 13.147667 11.271193 4.702804 11.667615 2.461275 48 H 10.446549 10.255658 6.322290 9.330513 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730134088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 -0.000003116 -0.000001976 2 9 0.000000512 -0.000002429 -0.000000154 3 9 -0.000000298 0.000001279 0.000000614 4 8 -0.000000309 0.000001467 0.000000692 5 7 0.000000004 -0.000001175 0.000003033 6 7 0.000000137 -0.000000143 -0.000001551 7 7 -0.000000273 0.000000191 0.000003900 8 7 -0.000000079 -0.000001265 0.000005290 9 7 -0.000000449 0.000002759 -0.000001099 10 6 -0.000000024 0.000000012 0.000000263 11 6 0.000000182 -0.000000428 -0.000001553 12 6 0.000000194 -0.000001430 0.000001458 13 6 -0.000000117 0.000000376 0.000000383 14 6 -0.000000040 0.000001023 -0.000002753 15 6 0.000000314 -0.000001154 -0.000001658 16 6 0.000000171 -0.000000846 0.000000159 17 6 -0.000000442 0.000001922 0.000000643 18 6 0.000000351 -0.000001156 -0.000001684 19 6 0.000000095 -0.000000606 0.000000205 20 6 -0.000000499 0.000002260 0.000000752 21 6 0.000000194 -0.000001979 0.000003980 22 6 0.000000674 -0.000002772 -0.000001932 23 6 -0.000000222 0.000000969 0.000000530 24 6 0.000000155 -0.000000304 -0.000001577 25 6 -0.000000329 0.000000102 0.000005270 26 6 0.000000367 -0.000001148 -0.000001982 27 6 -0.000000190 0.000001350 -0.000001064 28 6 0.000000209 -0.000000334 -0.000001971 29 6 -0.000000275 0.000002133 -0.000000859 30 6 -0.000000097 0.000001301 -0.000001356 31 6 -0.000000562 0.000002035 -0.000001102 32 1 0.000000395 -0.000001431 -0.000001919 33 1 0.000000191 -0.000001421 0.000001584 34 1 0.000000461 -0.000002601 0.000001028 35 1 -0.000000256 0.000002005 -0.000002400 36 1 -0.000000126 0.000001477 -0.000002692 37 1 0.000000117 0.000000667 -0.000004021 38 1 -0.000000418 0.000001535 0.000001884 39 1 -0.000000644 0.000002894 0.000000821 40 1 0.000000322 -0.000001598 0.000000058 41 1 -0.000000763 0.000003478 0.000000985 42 1 0.000000420 -0.000003134 0.000003442 43 1 0.000000882 -0.000003731 -0.000002060 44 1 -0.000000594 0.000001024 0.000006209 45 1 0.000000628 -0.000002411 -0.000002417 46 1 -0.000000362 0.000001974 -0.000000735 47 1 0.000000320 -0.000001016 -0.000002177 48 1 -0.000000665 0.000003391 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000041 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= -4.41D-11 DEPred=-5.88D-12 R= 7.50D+00 Trust test= 7.50D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.97311647D-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: 0.41754 0.58246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 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 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.530331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550700 2.613051 2 9 0 -3.555458 -0.924282 1.740455 3 9 0 -6.938800 -0.986713 -1.491131 4 8 0 -0.783505 0.306810 -1.221872 5 7 0 -2.203783 2.004650 0.784479 6 7 0 1.569204 -1.036958 0.238668 7 7 0 -1.994669 2.742602 -0.325317 8 7 0 -3.829726 3.466292 0.764800 9 7 0 8.696818 0.780407 -1.731143 10 6 0 -1.506664 -0.179499 -0.116716 11 6 0 -0.867567 -1.537869 0.290949 12 6 0 -1.387736 0.834063 1.046901 13 6 0 -2.976277 -0.397514 -0.489788 14 6 0 -0.783454 -2.491131 -0.903804 15 6 0 0.498720 -1.349543 0.899593 16 6 0 -3.934628 -0.764330 0.453200 17 6 0 -3.420328 -0.237593 -1.803042 18 6 0 2.669097 -0.932661 1.066651 19 6 0 -5.270063 -0.968426 0.152992 20 6 0 -4.752100 -0.433372 -2.158060 21 6 0 -3.306607 2.438585 1.412925 22 6 0 2.416191 -1.173737 2.389665 23 6 0 -5.651865 -0.795519 -1.168830 24 6 0 3.973883 -0.574163 0.479468 25 6 0 -2.993499 3.608019 -0.292596 26 6 0 5.158065 -0.666402 1.223126 27 6 0 4.034252 -0.131989 -0.848401 28 6 0 6.375319 -0.316868 0.660575 29 6 0 5.247062 0.218554 -1.422324 30 6 0 6.420957 0.127789 -0.666386 31 6 0 7.681617 0.489274 -1.256093 32 1 0 -1.519499 -1.969442 1.057607 33 1 0 -0.343404 1.144274 1.131729 34 1 0 -1.718783 0.407360 1.993563 35 1 0 -0.125090 -2.073243 -1.666096 36 1 0 -1.773498 -2.650973 -1.336801 37 1 0 -0.383535 -3.455385 -0.583211 38 1 0 -1.026490 1.241689 -1.341726 39 1 0 -2.695112 0.039255 -2.559143 40 1 0 -5.980299 -1.248890 0.920521 41 1 0 -5.093703 -0.310242 -3.178586 42 1 0 -3.674663 1.985527 2.322999 43 1 0 3.095482 -1.143389 3.228636 44 1 0 -3.115060 4.364798 -1.054172 45 1 0 5.135337 -1.024970 2.246387 46 1 0 3.117385 -0.064805 -1.421904 47 1 0 7.289532 -0.391445 1.238436 48 1 0 5.290726 0.562923 -2.449456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531295 4.239657 6.295503 0.000000 5 N 4.975464 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876959 7 N 5.885797 4.488821 6.301693 2.864230 1.349055 8 N 7.044981 4.506025 5.880887 4.817537 2.186429 9 N 9.345261 12.848199 15.736990 9.505797 11.253899 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569775 2.876076 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138977 6.363687 2.815961 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260924 9.942679 4.323666 5.696699 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820155 3.387931 5.775728 4.225242 1.341441 22 C 1.715290 6.012012 10.129728 5.047105 5.832917 23 C 7.480433 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642228 11.096851 5.128685 6.701259 25 C 7.009102 4.999084 6.173609 4.079903 2.086752 26 C 4.698521 8.732675 12.401771 6.498262 7.843707 27 C 4.972872 8.058139 11.025041 4.852093 6.792982 28 C 6.073786 10.007768 13.503491 7.428414 8.888520 29 C 6.290300 9.423035 12.245514 6.034543 7.973406 30 C 6.755978 10.316423 13.431508 7.228062 8.945041 31 C 8.189679 11.715344 14.696610 8.467157 10.206930 32 H 2.789426 2.388257 6.068826 3.304396 4.041813 33 H 3.266478 3.868690 7.410786 2.536626 2.078904 34 H 3.217342 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969116 6.902014 2.509083 5.191868 36 H 4.818658 3.953017 5.428989 3.121181 5.134180 37 H 3.891862 4.676217 7.063297 3.836922 5.915731 38 H 5.159597 4.537284 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348217 3.909474 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677664 2.969942 5.834072 4.872679 2.128590 43 H 2.451438 6.818922 11.089976 6.079197 6.630707 44 H 7.964973 5.998187 6.591706 4.683113 3.127517 45 H 4.424201 8.706091 12.639433 6.988215 8.073317 46 H 4.904726 7.434114 10.098592 3.923653 6.120915 47 H 6.774718 10.869671 14.500010 8.468447 9.801550 48 H 7.116438 9.900611 12.364508 6.202325 8.288823 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960587 13.052127 0.000000 10 C 3.212865 2.969905 4.411970 10.374914 0.000000 11 C 2.488272 4.469069 5.834428 10.046926 1.555573 12 C 3.591303 2.427730 3.601601 10.460336 1.547726 13 C 4.647681 3.294075 4.151068 11.797864 1.531821 14 C 2.992468 5.403115 6.896006 10.062952 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082659 4.243379 12.911662 2.561610 17 C 5.450046 3.619079 4.525504 12.160047 2.551310 18 C 1.380651 6.098840 7.853446 6.862629 4.405064 19 C 6.840148 4.972797 4.702724 14.201485 3.854650 20 C 6.787305 4.587938 4.959966 13.510327 3.842446 21 C 6.101788 2.198885 1.322839 12.518664 3.526182 22 C 2.315790 6.493422 7.948681 7.761831 4.760172 23 C 7.360923 5.157993 5.022166 14.445914 4.320777 24 C 2.460619 6.875480 8.792213 5.387743 5.526987 25 C 6.532711 1.321998 1.355526 12.113146 4.072702 26 C 3.739839 8.073450 9.903010 4.831535 6.815487 27 C 2.842033 6.699610 8.797283 4.832310 5.589219 28 C 4.878040 8.965993 10.884213 3.509087 7.921408 29 C 4.226327 7.747058 9.885312 3.508827 6.890273 30 C 5.071021 8.819089 10.875219 2.595990 7.952592 31 C 6.474973 9.978694 12.060582 1.158044 9.282776 32 H 3.328705 4.933723 5.913551 10.941295 2.140817 33 H 3.035358 2.721087 4.204860 9.489681 2.159667 34 H 3.997071 3.302526 3.914461 11.067852 2.200609 35 H 2.751844 5.337169 7.093661 9.272196 2.809909 36 H 4.032469 5.492054 6.787174 11.025307 2.769114 37 H 3.215193 6.409158 7.848757 10.085261 3.494348 38 H 3.798356 2.055042 4.152643 9.742030 1.936747 39 H 5.212521 3.576126 4.907191 11.446002 2.725015 40 H 7.583195 5.776622 5.184801 15.052147 4.715175 41 H 7.523303 5.202404 5.604476 13.909101 4.717944 42 H 6.401406 3.226317 2.155155 13.074476 3.916602 43 H 3.358685 7.324012 8.676298 7.724983 5.770634 44 H 7.265861 2.101910 2.150981 12.362307 4.910845 45 H 4.092479 8.464352 10.136019 5.635981 7.100370 46 H 2.469705 5.934402 8.093990 5.651556 4.806089 47 H 5.842805 9.922901 11.778979 3.488853 8.902495 48 H 4.861620 7.895565 10.096714 3.487799 7.224775 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424884 5.880402 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431165 6.002969 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512680 24 C 4.940031 5.572435 7.019643 5.312294 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159274 6.717884 8.317084 6.569255 4.720260 27 C 5.225175 5.824378 7.024715 5.364598 4.127700 28 C 7.354377 7.857411 9.422429 7.643476 5.971429 29 C 6.588552 7.106086 8.298943 6.631620 5.513346 30 C 7.537472 8.025575 9.413561 7.669331 6.301404 31 C 8.921389 9.363536 10.722141 8.981333 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735005 3.917206 2.133553 3.577351 4.908378 40 H 5.159447 5.044433 3.426071 5.646107 6.479834 41 H 5.604014 5.735711 3.423558 5.339397 6.999064 42 H 4.941997 2.860827 3.752119 6.229913 5.528643 43 H 4.948876 5.363723 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334166 6.888051 8.583626 6.863339 4.839155 46 H 4.580789 5.215273 6.173512 4.622989 3.727909 47 H 8.291579 8.765474 10.410265 8.612257 6.866432 48 H 7.060292 7.543201 8.550209 6.972227 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402080 4.185368 6.869807 4.129203 4.805155 22 C 6.652098 7.247076 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258109 9.116971 25 C 4.534245 4.153596 7.384465 5.130803 4.785966 26 C 9.125758 9.106613 2.508055 10.487243 10.473686 27 C 8.099202 7.516200 2.484381 9.395355 8.888533 28 C 10.321736 10.101009 3.778912 11.674635 11.479448 29 C 9.422690 8.687731 3.763801 10.700489 10.047365 30 C 10.454066 9.913444 4.266664 11.770855 11.286150 31 C 11.808063 11.139150 5.704594 13.109402 12.500485 32 H 2.765945 3.846526 4.315012 3.985862 4.811417 33 H 4.123113 4.471007 3.659652 5.449165 5.722611 34 H 2.942032 4.210158 4.680632 4.229904 5.209973 35 H 4.551620 3.774514 4.071402 5.567805 4.933602 36 H 3.381421 2.958687 5.335338 4.156491 3.803195 37 H 4.574515 4.589585 4.290075 5.532190 5.540494 38 H 3.962719 2.851587 4.917870 5.012655 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335483 4.693737 7.094894 3.997508 5.204981 43 H 7.567641 8.282152 2.213683 8.914738 9.544902 44 H 5.408495 4.672901 8.125112 5.877462 5.188535 45 H 9.249201 9.498276 2.735441 10.614040 10.840228 46 H 7.330501 6.551093 2.673395 8.581732 7.912431 47 H 11.257771 11.134422 4.655195 12.619609 12.511548 48 H 9.761873 8.771610 4.633866 10.983990 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756587 8.826066 0.000000 24 C 7.934326 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217839 8.162790 0.000000 26 C 9.018184 3.022595 11.072159 1.401365 9.328241 27 C 8.099979 3.766754 9.714103 1.400857 7.980342 28 C 10.094466 4.404392 12.174932 2.421961 10.202353 29 C 9.280756 4.948087 10.948936 2.422024 8.981737 30 C 10.212189 5.203035 12.118497 2.791753 10.044087 31 C 11.474517 6.616787 13.395523 4.229700 11.163019 32 H 4.769770 4.230505 4.838550 5.697218 5.924845 33 H 3.245749 3.817190 6.102059 4.692274 3.888669 34 H 2.642764 4.444634 5.188139 5.971793 4.134688 35 H 6.321314 4.869950 5.694303 4.863360 6.510838 36 H 5.984565 5.798471 4.302633 6.375293 6.461714 37 H 6.875158 4.677859 5.930695 5.330837 7.535784 38 H 3.770888 5.622243 5.057094 5.622971 3.251048 39 H 4.680602 7.217164 3.372270 7.354246 4.238200 40 H 4.581328 8.524381 2.163054 9.986767 5.829425 41 H 5.641962 9.388799 2.141532 9.781214 5.300242 42 H 1.081185 6.861770 4.882255 8.273504 3.152428 43 H 7.557386 1.079922 9.796673 2.941689 8.488265 44 H 3.135850 8.551615 5.751295 8.774879 1.080504 45 H 9.162821 2.726979 11.317247 2.161991 9.694792 46 H 7.454589 4.031062 8.803279 2.146684 7.218578 47 H 10.968941 5.068211 13.169584 3.406310 11.139142 48 H 9.609903 5.890334 11.100705 3.406705 9.085870 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075690 7.531516 8.391744 33 H 5.792500 4.971280 6.891890 6.215581 7.072696 34 H 7.002684 6.439338 8.235037 7.760601 8.567896 35 H 6.183732 4.662320 7.124154 5.845663 6.978158 36 H 7.651034 6.349313 8.708661 7.584838 8.678713 37 H 6.461471 5.534630 7.555091 6.775364 7.690719 38 H 6.961897 5.267017 7.824646 6.356945 7.560511 39 H 8.745050 6.945524 9.631517 8.025125 9.310912 40 H 11.157689 10.230728 12.393447 11.562696 12.577943 41 H 11.162468 9.422373 12.094531 10.502167 11.793660 42 H 9.287601 8.600524 10.443505 9.835996 10.691546 43 H 2.916134 4.304237 4.246811 5.302416 5.276919 44 H 9.947043 8.448438 10.720338 9.340876 10.442138 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398313 3.329252 0.000000 34 H 9.946582 2.562209 1.782545 0.000000 35 H 8.226741 3.061651 4.269414 4.699612 0.000000 36 H 9.963276 2.502437 4.747916 4.521916 1.777485 37 H 9.003320 2.488117 4.909123 4.831507 1.774753 38 H 8.740972 4.038715 2.567893 3.507069 3.450582 39 H 10.467901 4.300908 4.513771 4.670744 3.444589 40 H 13.942984 4.520700 6.127514 4.696287 6.453961 41 H 12.943879 5.785604 6.577217 6.217409 5.484789 42 H 12.000573 4.678432 3.636498 2.534681 6.707157 43 H 6.618989 5.166602 4.632101 5.206474 5.932547 44 H 11.472955 6.864985 4.778287 5.186482 7.124798 45 H 4.587357 6.825838 5.997056 7.006743 6.639164 46 H 4.600729 5.592522 4.467658 5.939434 3.821924 47 H 2.674336 8.951078 7.786625 9.075133 8.138881 48 H 2.673181 8.067932 6.701214 8.300472 6.074051 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095290 4.632516 2.390031 0.000000 40 H 4.975792 6.201096 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205296 6.991502 4.582175 5.346289 4.212406 43 H 6.842733 5.655003 6.600566 8.272123 9.365272 44 H 7.148476 8.296885 3.768106 4.599088 6.604733 45 H 7.950794 6.661193 7.482006 9.248871 11.196670 46 H 5.533195 4.945289 4.345694 5.923619 9.468731 47 H 9.688954 8.460619 8.858927 10.691128 13.301304 48 H 7.840305 7.199091 6.449419 8.003741 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127942 0.000000 43 H 10.431174 7.512999 0.000000 44 H 5.503105 4.168857 9.340953 0.000000 45 H 11.600622 9.310481 2.267122 10.392899 0.000000 46 H 8.400485 8.022473 4.774029 7.655063 4.295394 47 H 13.147669 11.271195 4.702804 11.667624 2.461275 48 H 10.446551 10.255649 6.322288 9.330505 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731254869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000747 -0.000003161 -0.000002006 2 9 0.000000490 -0.000002425 -0.000000134 3 9 -0.000000286 0.000001281 0.000000613 4 8 -0.000000333 0.000001412 0.000000667 5 7 0.000000025 -0.000001115 0.000003069 6 7 0.000000190 -0.000000196 -0.000001559 7 7 -0.000000274 0.000000272 0.000003990 8 7 -0.000000106 -0.000001242 0.000005287 9 7 -0.000000403 0.000002774 -0.000001133 10 6 0.000000013 -0.000000000 0.000000254 11 6 0.000000189 -0.000000443 -0.000001556 12 6 0.000000199 -0.000001397 0.000001471 13 6 -0.000000081 0.000000356 0.000000340 14 6 -0.000000039 0.000001018 -0.000002745 15 6 0.000000223 -0.000001101 -0.000001617 16 6 0.000000159 -0.000000882 0.000000160 17 6 -0.000000445 0.000001931 0.000000642 18 6 0.000000412 -0.000001102 -0.000001651 19 6 0.000000096 -0.000000611 0.000000214 20 6 -0.000000505 0.000002259 0.000000760 21 6 0.000000148 -0.000002055 0.000003912 22 6 0.000000669 -0.000002760 -0.000001974 23 6 -0.000000227 0.000000981 0.000000523 24 6 0.000000107 -0.000000313 -0.000001586 25 6 -0.000000296 0.000000096 0.000005245 26 6 0.000000371 -0.000001089 -0.000001965 27 6 -0.000000169 0.000001293 -0.000001084 28 6 0.000000209 -0.000000250 -0.000002021 29 6 -0.000000209 0.000002061 -0.000000835 30 6 -0.000000037 0.000001318 -0.000001398 31 6 -0.000000717 0.000001987 -0.000001015 32 1 0.000000414 -0.000001428 -0.000001932 33 1 0.000000188 -0.000001436 0.000001594 34 1 0.000000454 -0.000002596 0.000001034 35 1 -0.000000254 0.000002009 -0.000002402 36 1 -0.000000131 0.000001479 -0.000002696 37 1 0.000000116 0.000000662 -0.000004025 38 1 -0.000000428 0.000001538 0.000001884 39 1 -0.000000633 0.000002907 0.000000824 40 1 0.000000322 -0.000001601 0.000000055 41 1 -0.000000761 0.000003482 0.000000992 42 1 0.000000409 -0.000003147 0.000003436 43 1 0.000000887 -0.000003736 -0.000002058 44 1 -0.000000588 0.000001040 0.000006220 45 1 0.000000617 -0.000002359 -0.000002386 46 1 -0.000000356 0.000001923 -0.000000750 47 1 0.000000297 -0.000000965 -0.000002154 48 1 -0.000000672 0.000003331 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000057 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= 3.77D-11 DEPred=-5.53D-12 R=-6.82D+00 Trust test=-6.82D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.44788925D-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: 0.42961 0.57039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 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 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.927469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550699 2.613051 2 9 0 -3.555458 -0.924284 1.740454 3 9 0 -6.938799 -0.986713 -1.491134 4 8 0 -0.783504 0.306811 -1.221870 5 7 0 -2.203784 2.004650 0.784481 6 7 0 1.569205 -1.036958 0.238668 7 7 0 -1.994668 2.742603 -0.325314 8 7 0 -3.829727 3.466291 0.764802 9 7 0 8.696818 0.780405 -1.731145 10 6 0 -1.506664 -0.179498 -0.116716 11 6 0 -0.867567 -1.537869 0.290949 12 6 0 -1.387736 0.834062 1.046903 13 6 0 -2.976276 -0.397514 -0.489788 14 6 0 -0.783454 -2.491130 -0.903805 15 6 0 0.498720 -1.349542 0.899593 16 6 0 -3.934628 -0.764331 0.453199 17 6 0 -3.420327 -0.237592 -1.803042 18 6 0 2.669098 -0.932661 1.066651 19 6 0 -5.270063 -0.968427 0.152990 20 6 0 -4.752099 -0.433371 -2.158061 21 6 0 -3.306609 2.438583 1.412926 22 6 0 2.416191 -1.173736 2.389665 23 6 0 -5.651864 -0.795518 -1.168832 24 6 0 3.973883 -0.574163 0.479468 25 6 0 -2.993498 3.608020 -0.292593 26 6 0 5.158065 -0.666397 1.223127 27 6 0 4.034253 -0.131994 -0.848403 28 6 0 6.375318 -0.316863 0.660576 29 6 0 5.247062 0.218548 -1.422327 30 6 0 6.420957 0.127788 -0.666387 31 6 0 7.681616 0.489272 -1.256095 32 1 0 -1.519498 -1.969442 1.057607 33 1 0 -0.343404 1.144273 1.131731 34 1 0 -1.718784 0.407359 1.993564 35 1 0 -0.125090 -2.073242 -1.666096 36 1 0 -1.773498 -2.650972 -1.336801 37 1 0 -0.383534 -3.455385 -0.583212 38 1 0 -1.026489 1.241691 -1.341724 39 1 0 -2.695111 0.039257 -2.559142 40 1 0 -5.980299 -1.248892 0.920518 41 1 0 -5.093702 -0.310240 -3.178587 42 1 0 -3.674666 1.985524 2.322999 43 1 0 3.095482 -1.143388 3.228636 44 1 0 -3.115059 4.364800 -1.054168 45 1 0 5.135336 -1.024960 2.246390 46 1 0 3.117386 -0.064814 -1.421908 47 1 0 7.289531 -0.391436 1.238438 48 1 0 5.290727 0.562912 -2.449460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975463 3.364456 6.045415 2.987523 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876959 7 N 5.885795 4.488822 6.301695 2.864230 1.349055 8 N 7.044979 4.506026 5.880886 4.817536 2.186429 9 N 9.345261 12.848200 15.736989 9.505796 11.253900 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569774 2.876076 6.369548 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138976 6.363686 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260925 9.942679 4.323665 5.696700 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820154 3.387931 5.775727 4.225241 1.341441 22 C 1.715290 6.012012 10.129729 5.047103 5.832917 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642228 11.096851 5.128684 6.701259 25 C 7.009100 4.999085 6.173611 4.079903 2.086752 26 C 4.698521 8.732676 12.401771 6.498261 7.843706 27 C 4.972872 8.058140 11.025040 4.852093 6.792986 28 C 6.073786 10.007768 13.503491 7.428412 8.888519 29 C 6.290300 9.423037 12.245514 6.034543 7.973410 30 C 6.755978 10.316424 13.431507 7.228061 8.945042 31 C 8.189679 11.715344 14.696609 8.467156 10.206932 32 H 2.789426 2.388256 6.068826 3.304396 4.041813 33 H 3.266475 3.868690 7.410786 2.536626 2.078904 34 H 3.217341 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969116 6.902013 2.509083 5.191868 36 H 4.818658 3.953016 5.428988 3.121182 5.134180 37 H 3.891863 4.676216 7.063296 3.836923 5.915731 38 H 5.159595 4.537284 6.320088 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348217 3.909474 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677664 2.969941 5.834070 4.872678 2.128590 43 H 2.451438 6.818923 11.089976 6.079196 6.630706 44 H 7.964971 5.998189 6.591708 4.683113 3.127517 45 H 4.424201 8.706091 12.639434 6.988213 8.073314 46 H 4.904726 7.434115 10.098591 3.923655 6.120921 47 H 6.774718 10.869671 14.500010 8.468445 9.801547 48 H 7.116438 9.900612 12.364507 6.202326 8.288828 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960587 13.052128 0.000000 10 C 3.212865 2.969905 4.411970 10.374914 0.000000 11 C 2.488272 4.469069 5.834428 10.046926 1.555573 12 C 3.591304 2.427730 3.601601 10.460338 1.547726 13 C 4.647681 3.294076 4.151068 11.797864 1.531821 14 C 2.992467 5.403115 6.896006 10.062951 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514755 4.082660 4.243379 12.911661 2.561610 17 C 5.450045 3.619081 4.525504 12.160045 2.551310 18 C 1.380651 6.098840 7.853446 6.862628 4.405064 19 C 6.840148 4.972799 4.702724 14.201484 3.854650 20 C 6.787305 4.587940 4.959966 13.510325 3.842446 21 C 6.101789 2.198885 1.322839 12.518666 3.526182 22 C 2.315790 6.493420 7.948680 7.761831 4.760172 23 C 7.360923 5.157994 5.022166 14.445913 4.320777 24 C 2.460618 6.875479 8.792213 5.387743 5.526987 25 C 6.532711 1.321998 1.355526 12.113147 4.072702 26 C 3.739839 8.073447 9.903008 4.831535 6.815486 27 C 2.842032 6.699614 8.797287 4.832310 5.589220 28 C 4.878040 8.965991 10.884212 3.509086 7.921407 29 C 4.226327 7.747061 9.885316 3.508827 6.890274 30 C 5.071021 8.819089 10.875220 2.595990 7.952592 31 C 6.474973 9.978694 12.060584 1.158044 9.282776 32 H 3.328705 4.933723 5.913551 10.941294 2.140817 33 H 3.035359 2.721087 4.204860 9.489683 2.159667 34 H 3.997072 3.302526 3.914461 11.067854 2.200609 35 H 2.751844 5.337170 7.093661 9.272195 2.809909 36 H 4.032469 5.492056 6.787174 11.025306 2.769114 37 H 3.215192 6.409158 7.848757 10.085260 3.494348 38 H 3.798356 2.055042 4.152642 9.742030 1.936747 39 H 5.212520 3.576127 4.907191 11.446000 2.725016 40 H 7.583195 5.776624 5.184801 15.052147 4.715175 41 H 7.523302 5.202406 5.604475 13.909099 4.717944 42 H 6.401407 3.226317 2.155155 13.074479 3.916601 43 H 3.358685 7.324010 8.676298 7.724984 5.770633 44 H 7.265861 2.101910 2.150981 12.362306 4.910845 45 H 4.092479 8.464346 10.136015 5.635981 7.100368 46 H 2.469704 5.934409 8.093997 5.651556 4.806091 47 H 5.842805 9.922897 11.778976 3.488853 8.902494 48 H 4.861620 7.895570 10.096720 3.487798 7.224776 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431164 6.002968 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572436 7.019642 5.312293 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180155 26 C 6.159274 6.717883 8.317084 6.569257 4.720260 27 C 5.225174 5.824381 7.024715 5.364596 4.127700 28 C 7.354377 7.857410 9.422429 7.643477 5.971429 29 C 6.588551 7.106090 8.298943 6.631617 5.513346 30 C 7.537472 8.025576 9.413560 7.669330 6.301404 31 C 8.921389 9.363538 10.722140 8.981332 7.721543 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721650 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685973 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159447 5.044433 3.426071 5.646106 6.479835 41 H 5.604014 5.735711 3.423558 5.339397 6.999063 42 H 4.941997 2.860827 3.752118 6.229912 5.528644 43 H 4.948876 5.363722 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797647 7.243119 7.037776 45 H 6.334167 6.888048 8.583625 6.863341 4.839155 46 H 4.580788 5.215279 6.173512 4.622985 3.727909 47 H 8.291579 8.765472 10.410264 8.612259 6.866433 48 H 7.060291 7.543206 8.550209 6.972223 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402080 4.185367 6.869808 4.129202 4.805154 22 C 6.652099 7.247075 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745804 1.475049 9.258109 9.116970 25 C 4.534246 4.153597 7.384464 5.130805 4.785967 26 C 9.125758 9.106612 2.508055 10.487243 10.473685 27 C 8.099203 7.516199 2.484381 9.395356 8.888532 28 C 10.321736 10.101008 3.778912 11.674634 11.479447 29 C 9.422690 8.687730 3.763801 10.700489 10.047364 30 C 10.454066 9.913443 4.266664 11.770854 11.286149 31 C 11.808063 11.139149 5.704593 13.109402 12.500484 32 H 2.765945 3.846527 4.315013 3.985862 4.811418 33 H 4.123113 4.471007 3.659653 5.449165 5.722611 34 H 2.942031 4.210158 4.680633 4.229903 5.209973 35 H 4.551619 3.774514 4.071402 5.567804 4.933601 36 H 3.381420 2.958688 5.335338 4.156490 3.803195 37 H 4.574515 4.589585 4.290075 5.532189 5.540494 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335482 4.693735 7.094896 3.997506 5.204979 43 H 7.567641 8.282151 2.213683 8.914738 9.544902 44 H 5.408496 4.672902 8.125111 5.877464 5.188537 45 H 9.249201 9.498275 2.735441 10.614040 10.840228 46 H 7.330502 6.551092 2.673395 8.581732 7.912430 47 H 11.257771 11.134421 4.655195 12.619609 12.511547 48 H 9.761874 8.771609 4.633866 10.983990 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756586 8.826067 0.000000 24 C 7.934327 2.536680 9.768362 0.000000 25 C 2.091511 7.702235 5.217840 8.162789 0.000000 26 C 9.018183 3.022595 11.072159 1.401365 9.328238 27 C 8.099983 3.766754 9.714103 1.400856 7.980345 28 C 10.094465 4.404392 12.174931 2.421961 10.202351 29 C 9.280760 4.948088 10.948936 2.422024 8.981740 30 C 10.212191 5.203035 12.118496 2.791753 10.044088 31 C 11.474519 6.616787 13.395522 4.229699 11.163019 32 H 4.769770 4.230505 4.838550 5.697218 5.924846 33 H 3.245749 3.817188 6.102059 4.692275 3.888669 34 H 2.642764 4.444634 5.188138 5.971795 4.134688 35 H 6.321314 4.869950 5.694302 4.863360 6.510838 36 H 5.984564 5.798471 4.302633 6.375293 6.461714 37 H 6.875157 4.677860 5.930695 5.330836 7.535785 38 H 3.770888 5.622241 5.057094 5.622970 3.251048 39 H 4.680601 7.217164 3.372270 7.354245 4.238201 40 H 4.581327 8.524381 2.163054 9.986768 5.829427 41 H 5.641961 9.388799 2.141532 9.781213 5.300243 42 H 1.081185 6.861771 4.882253 8.273506 3.152428 43 H 7.557386 1.079922 9.796673 2.941689 8.488263 44 H 3.135850 8.551613 5.751297 8.774878 1.080504 45 H 9.162818 2.726979 11.317247 2.161991 9.694786 46 H 7.454595 4.031063 8.803279 2.146684 7.218585 47 H 10.968940 5.068211 13.169584 3.406310 11.139138 48 H 9.609909 5.890334 11.100704 3.406705 9.085876 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075691 7.531515 8.391743 33 H 5.792499 4.971285 6.891890 6.215585 7.072698 34 H 7.002684 6.439341 8.235038 7.760605 8.567898 35 H 6.183733 4.662317 7.124155 5.845661 6.978158 36 H 7.651035 6.349311 8.708661 7.584835 8.678712 37 H 6.461473 5.534627 7.555092 6.775361 7.690718 38 H 6.961894 5.267019 7.824644 6.356947 7.560510 39 H 8.745049 6.945523 9.631516 8.025124 9.310910 40 H 11.157689 10.230728 12.393447 11.562697 12.577944 41 H 11.162467 9.422372 12.094529 10.502165 11.793658 42 H 9.287601 8.600529 10.443506 9.836000 10.691548 43 H 2.916134 4.304237 4.246811 5.302417 5.276919 44 H 9.947039 8.448441 10.720335 9.340879 10.442138 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398315 3.329251 0.000000 34 H 9.946584 2.562209 1.782545 0.000000 35 H 8.226740 3.061651 4.269415 4.699612 0.000000 36 H 9.963274 2.502437 4.747916 4.521915 1.777485 37 H 9.003319 2.488117 4.909123 4.831506 1.774753 38 H 8.740971 4.038715 2.567893 3.507069 3.450582 39 H 10.467899 4.300908 4.513771 4.670744 3.444589 40 H 13.942984 4.520700 6.127514 4.696286 6.453960 41 H 12.943877 5.785605 6.577217 6.217409 5.484789 42 H 12.000576 4.678431 3.636499 2.534681 6.707156 43 H 6.618989 5.166602 4.632099 5.206475 5.932548 44 H 11.472954 6.864986 4.778286 5.186482 7.124798 45 H 4.587357 6.825839 5.997052 7.006741 6.639166 46 H 4.600729 5.592521 4.467665 5.939439 3.821919 47 H 2.674336 8.951078 7.786623 9.075133 8.138882 48 H 2.673181 8.067931 6.701220 8.300477 6.074047 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095291 4.632517 2.390032 0.000000 40 H 4.975791 6.201096 5.988403 4.955787 0.000000 41 H 4.460377 6.230055 4.724910 2.501819 4.297649 42 H 6.205294 6.991502 4.582174 5.346287 4.212404 43 H 6.842733 5.655004 6.600564 8.272122 9.365273 44 H 7.148477 8.296886 3.768106 4.599089 6.604735 45 H 7.950796 6.661197 7.482002 9.248870 11.196670 46 H 5.533191 4.945282 4.345698 5.923618 9.468731 47 H 9.688955 8.460622 8.858924 10.691127 13.301304 48 H 7.840302 7.199085 6.449422 8.003740 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127940 0.000000 43 H 10.431174 7.513000 0.000000 44 H 5.503107 4.168857 9.340951 0.000000 45 H 11.600622 9.310479 2.267121 10.392892 0.000000 46 H 8.400483 8.022480 4.774030 7.655069 4.295394 47 H 13.147668 11.271194 4.702804 11.667618 2.461275 48 H 10.446549 10.255655 6.322289 9.330510 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731404918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1623 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000763 -0.000003190 -0.000001967 2 9 0.000000486 -0.000002409 -0.000000144 3 9 -0.000000297 0.000001280 0.000000615 4 8 -0.000000346 0.000001393 0.000000673 5 7 0.000000030 -0.000001134 0.000003110 6 7 0.000000171 -0.000000222 -0.000001564 7 7 -0.000000285 0.000000223 0.000003958 8 7 -0.000000061 -0.000001222 0.000005296 9 7 -0.000000490 0.000002753 -0.000001081 10 6 0.000000001 -0.000000005 0.000000268 11 6 0.000000174 -0.000000454 -0.000001569 12 6 0.000000195 -0.000001393 0.000001475 13 6 -0.000000094 0.000000350 0.000000340 14 6 -0.000000040 0.000001022 -0.000002748 15 6 0.000000311 -0.000001040 -0.000001656 16 6 0.000000172 -0.000000888 0.000000139 17 6 -0.000000427 0.000001928 0.000000669 18 6 0.000000323 -0.000001114 -0.000001701 19 6 0.000000108 -0.000000604 0.000000225 20 6 -0.000000498 0.000002260 0.000000754 21 6 0.000000173 -0.000002010 0.000003902 22 6 0.000000688 -0.000002749 -0.000001931 23 6 -0.000000231 0.000000979 0.000000526 24 6 0.000000148 -0.000000311 -0.000001584 25 6 -0.000000377 0.000000100 0.000005249 26 6 0.000000317 -0.000001154 -0.000001978 27 6 -0.000000232 0.000001317 -0.000001016 28 6 0.000000184 -0.000000386 -0.000001767 29 6 -0.000000462 0.000002129 -0.000000958 30 6 -0.000000205 0.000001266 -0.000001296 31 6 -0.000000207 0.000002131 -0.000001266 32 1 0.000000414 -0.000001429 -0.000001939 33 1 0.000000191 -0.000001431 0.000001593 34 1 0.000000459 -0.000002586 0.000001025 35 1 -0.000000255 0.000002008 -0.000002398 36 1 -0.000000130 0.000001479 -0.000002695 37 1 0.000000117 0.000000662 -0.000004024 38 1 -0.000000425 0.000001546 0.000001874 39 1 -0.000000630 0.000002903 0.000000821 40 1 0.000000320 -0.000001598 0.000000056 41 1 -0.000000765 0.000003479 0.000000985 42 1 0.000000422 -0.000003138 0.000003440 43 1 0.000000879 -0.000003738 -0.000002060 44 1 -0.000000591 0.000001028 0.000006210 45 1 0.000000632 -0.000002386 -0.000002433 46 1 -0.000000341 0.000001958 -0.000000735 47 1 0.000000350 -0.000000992 -0.000002176 48 1 -0.000000643 0.000003386 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000021 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= -2.68D-11 DEPred=-4.93D-12 R= 5.45D+00 Trust test= 5.45D+00 RLast= 9.67D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-8.09948305D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77274 0.22726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 -0.00000 0.00000 2.07639 A47 2.20333 -0.00000 -0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 -0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 -0.00000 1.92125 A58 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 -0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 0.00000 -0.00000 2.11793 A64 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A73 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0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 -0.00000 -0.00000 -3.12663 D87 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95709 0.00000 0.00000 0.00000 0.00000 -2.95709 D90 0.18458 0.00000 0.00000 0.00000 0.00000 0.18458 D91 0.19267 0.00000 0.00000 0.00000 0.00000 0.19267 D92 -2.94885 0.00000 0.00000 0.00000 0.00000 -2.94885 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12436 0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.108634D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550700 2.613051 2 9 0 -3.555459 -0.924283 1.740454 3 9 0 -6.938799 -0.986713 -1.491133 4 8 0 -0.783505 0.306810 -1.221871 5 7 0 -2.203784 2.004650 0.784480 6 7 0 1.569205 -1.036958 0.238668 7 7 0 -1.994668 2.742603 -0.325315 8 7 0 -3.829727 3.466292 0.764801 9 7 0 8.696818 0.780406 -1.731144 10 6 0 -1.506664 -0.179499 -0.116716 11 6 0 -0.867567 -1.537869 0.290949 12 6 0 -1.387736 0.834062 1.046903 13 6 0 -2.976276 -0.397514 -0.489788 14 6 0 -0.783454 -2.491130 -0.903805 15 6 0 0.498720 -1.349542 0.899593 16 6 0 -3.934628 -0.764331 0.453199 17 6 0 -3.420328 -0.237593 -1.803042 18 6 0 2.669098 -0.932661 1.066651 19 6 0 -5.270063 -0.968426 0.152991 20 6 0 -4.752099 -0.433371 -2.158060 21 6 0 -3.306609 2.438584 1.412925 22 6 0 2.416191 -1.173737 2.389665 23 6 0 -5.651864 -0.795518 -1.168831 24 6 0 3.973883 -0.574163 0.479468 25 6 0 -2.993498 3.608020 -0.292594 26 6 0 5.158065 -0.666399 1.223127 27 6 0 4.034253 -0.131993 -0.848403 28 6 0 6.375318 -0.316865 0.660576 29 6 0 5.247062 0.218550 -1.422326 30 6 0 6.420957 0.127788 -0.666387 31 6 0 7.681617 0.489273 -1.256094 32 1 0 -1.519498 -1.969442 1.057607 33 1 0 -0.343404 1.144273 1.131731 34 1 0 -1.718784 0.407359 1.993564 35 1 0 -0.125090 -2.073242 -1.666096 36 1 0 -1.773498 -2.650972 -1.336801 37 1 0 -0.383534 -3.455385 -0.583212 38 1 0 -1.026490 1.241690 -1.341725 39 1 0 -2.695111 0.039257 -2.559142 40 1 0 -5.980299 -1.248891 0.920519 41 1 0 -5.093702 -0.310241 -3.178587 42 1 0 -3.674666 1.985525 2.322998 43 1 0 3.095482 -1.143389 3.228636 44 1 0 -3.115059 4.364800 -1.054169 45 1 0 5.135336 -1.024963 2.246389 46 1 0 3.117386 -0.064812 -1.421906 47 1 0 7.289531 -0.391439 1.238438 48 1 0 5.290727 0.562915 -2.449459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531295 4.239657 6.295503 0.000000 5 N 4.975464 3.364456 6.045415 2.987523 0.000000 6 N 2.561247 5.341370 8.682215 3.078007 4.876960 7 N 5.885797 4.488822 6.301695 2.864230 1.349055 8 N 7.044981 4.506026 5.880886 4.817536 2.186429 9 N 9.345261 12.848200 15.736990 9.505797 11.253900 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569775 2.876076 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138977 6.363686 2.815961 5.007962 15 C 1.744572 4.162242 7.820736 2.981311 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260925 9.942679 4.323666 5.696700 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820156 3.387930 5.775726 4.225241 1.341441 22 C 1.715290 6.012013 10.129729 5.047104 5.832918 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642229 11.096851 5.128685 6.701260 25 C 7.009101 4.999085 6.173610 4.079903 2.086752 26 C 4.698521 8.732676 12.401771 6.498261 7.843706 27 C 4.972872 8.058140 11.025040 4.852093 6.792985 28 C 6.073786 10.007768 13.503491 7.428413 8.888519 29 C 6.290300 9.423037 12.245514 6.034543 7.973409 30 C 6.755978 10.316424 13.431507 7.228062 8.945042 31 C 8.189679 11.715345 14.696609 8.467156 10.206931 32 H 2.789426 2.388257 6.068826 3.304396 4.041813 33 H 3.266477 3.868690 7.410786 2.536626 2.078904 34 H 3.217343 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969116 6.902013 2.509083 5.191868 36 H 4.818658 3.953017 5.428989 3.121182 5.134180 37 H 3.891862 4.676217 7.063297 3.836922 5.915731 38 H 5.159596 4.537284 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348216 3.909474 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677665 2.969941 5.834069 4.872678 2.128590 43 H 2.451438 6.818923 11.089976 6.079197 6.630707 44 H 7.964972 5.998189 6.591708 4.683113 3.127517 45 H 4.424201 8.706091 12.639434 6.988213 8.073315 46 H 4.904726 7.434115 10.098591 3.923654 6.120920 47 H 6.774718 10.869671 14.500010 8.468446 9.801548 48 H 7.116438 9.900612 12.364507 6.202326 8.288826 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960586 13.052128 0.000000 10 C 3.212865 2.969906 4.411970 10.374914 0.000000 11 C 2.488272 4.469069 5.834428 10.046926 1.555573 12 C 3.591304 2.427730 3.601601 10.460338 1.547726 13 C 4.647681 3.294076 4.151068 11.797864 1.531821 14 C 2.992467 5.403115 6.896006 10.062951 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514755 4.082660 4.243379 12.911662 2.561610 17 C 5.450046 3.619081 4.525503 12.160046 2.551310 18 C 1.380651 6.098840 7.853446 6.862629 4.405064 19 C 6.840148 4.972799 4.702723 14.201485 3.854650 20 C 6.787305 4.587940 4.959965 13.510325 3.842446 21 C 6.101789 2.198885 1.322839 12.518665 3.526182 22 C 2.315790 6.493421 7.948681 7.761831 4.760172 23 C 7.360923 5.157994 5.022165 14.445914 4.320777 24 C 2.460618 6.875480 8.792213 5.387743 5.526987 25 C 6.532711 1.321998 1.355526 12.113147 4.072702 26 C 3.739839 8.073448 9.903009 4.831535 6.815487 27 C 2.842032 6.699613 8.797286 4.832310 5.589220 28 C 4.878040 8.965991 10.884212 3.509087 7.921407 29 C 4.226327 7.747060 9.885315 3.508827 6.890274 30 C 5.071021 8.819089 10.875220 2.595990 7.952592 31 C 6.474973 9.978694 12.060584 1.158044 9.282776 32 H 3.328705 4.933724 5.913551 10.941294 2.140817 33 H 3.035359 2.721087 4.204860 9.489683 2.159667 34 H 3.997072 3.302526 3.914461 11.067854 2.200609 35 H 2.751844 5.337170 7.093661 9.272195 2.809909 36 H 4.032469 5.492056 6.787174 11.025306 2.769114 37 H 3.215192 6.409159 7.848757 10.085260 3.494348 38 H 3.798356 2.055042 4.152642 9.742030 1.936747 39 H 5.212521 3.576127 4.907191 11.446001 2.725015 40 H 7.583195 5.776624 5.184801 15.052147 4.715175 41 H 7.523302 5.202406 5.604475 13.909100 4.717944 42 H 6.401407 3.226317 2.155155 13.074479 3.916601 43 H 3.358685 7.324011 8.676299 7.724984 5.770634 44 H 7.265861 2.101910 2.150981 12.362306 4.910845 45 H 4.092479 8.464348 10.136016 5.635981 7.100369 46 H 2.469705 5.934407 8.093995 5.651556 4.806091 47 H 5.842805 9.922898 11.778978 3.488853 8.902494 48 H 4.861620 7.895569 10.096719 3.487798 7.224776 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880403 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854391 5.829368 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431164 6.002968 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572436 7.019643 5.312293 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159274 6.717883 8.317084 6.569256 4.720260 27 C 5.225174 5.824380 7.024715 5.364596 4.127700 28 C 7.354377 7.857411 9.422429 7.643476 5.971429 29 C 6.588551 7.106089 8.298943 6.631618 5.513346 30 C 7.537472 8.025576 9.413560 7.669330 6.301404 31 C 8.921389 9.363538 10.722141 8.981332 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735005 3.917206 2.133553 3.577350 4.908378 40 H 5.159448 5.044433 3.426071 5.646107 6.479835 41 H 5.604014 5.735710 3.423558 5.339397 6.999063 42 H 4.941997 2.860827 3.752118 6.229912 5.528644 43 H 4.948876 5.363723 7.158859 5.825772 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334166 6.888049 8.583625 6.863340 4.839155 46 H 4.580788 5.215277 6.173512 4.622986 3.727909 47 H 8.291579 8.765473 10.410265 8.612258 6.866433 48 H 7.060291 7.543204 8.550209 6.972224 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185367 6.869808 4.129202 4.805154 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745804 1.475049 9.258109 9.116970 25 C 4.534246 4.153597 7.384465 5.130805 4.785967 26 C 9.125758 9.106613 2.508055 10.487244 10.473685 27 C 8.099203 7.516199 2.484381 9.395356 8.888533 28 C 10.321736 10.101009 3.778912 11.674635 11.479447 29 C 9.422690 8.687730 3.763801 10.700489 10.047365 30 C 10.454066 9.913444 4.266664 11.770855 11.286149 31 C 11.808063 11.139149 5.704594 13.109402 12.500484 32 H 2.765946 3.846526 4.315013 3.985863 4.811418 33 H 4.123114 4.471007 3.659653 5.449165 5.722611 34 H 2.942031 4.210158 4.680633 4.229903 5.209973 35 H 4.551620 3.774514 4.071402 5.567804 4.933601 36 H 3.381420 2.958687 5.335338 4.156490 3.803195 37 H 4.574515 4.589585 4.290075 5.532190 5.540494 38 H 3.962719 2.851587 4.917870 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335481 4.693734 7.094896 3.997506 5.204979 43 H 7.567641 8.282151 2.213683 8.914739 9.544902 44 H 5.408496 4.672902 8.125112 5.877464 5.188537 45 H 9.249201 9.498275 2.735441 10.614041 10.840228 46 H 7.330501 6.551092 2.673395 8.581732 7.912430 47 H 11.257771 11.134422 4.655195 12.619609 12.511548 48 H 9.761874 8.771609 4.633866 10.983990 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756585 8.826067 0.000000 24 C 7.934327 2.536680 9.768362 0.000000 25 C 2.091511 7.702236 5.217840 8.162790 0.000000 26 C 9.018184 3.022595 11.072159 1.401365 9.328239 27 C 8.099982 3.766754 9.714103 1.400856 7.980344 28 C 10.094466 4.404392 12.174932 2.421961 10.202351 29 C 9.280759 4.948088 10.948936 2.422024 8.981739 30 C 10.212191 5.203035 12.118496 2.791753 10.044087 31 C 11.474518 6.616787 13.395522 4.229700 11.163019 32 H 4.769770 4.230505 4.838551 5.697218 5.924846 33 H 3.245750 3.817189 6.102059 4.692275 3.888669 34 H 2.642764 4.444635 5.188138 5.971795 4.134688 35 H 6.321313 4.869950 5.694302 4.863359 6.510838 36 H 5.984564 5.798471 4.302633 6.375293 6.461714 37 H 6.875157 4.677859 5.930695 5.330836 7.535785 38 H 3.770888 5.622242 5.057094 5.622970 3.251048 39 H 4.680600 7.217164 3.372270 7.354245 4.238201 40 H 4.581327 8.524382 2.163054 9.986768 5.829426 41 H 5.641961 9.388799 2.141532 9.781213 5.300243 42 H 1.081185 6.861772 4.882252 8.273506 3.152428 43 H 7.557388 1.079922 9.796673 2.941689 8.488265 44 H 3.135850 8.551614 5.751297 8.774879 1.080504 45 H 9.162819 2.726979 11.317247 2.161991 9.694788 46 H 7.454593 4.031062 8.803279 2.146684 7.218583 47 H 10.968941 5.068211 13.169584 3.406310 11.139139 48 H 9.609907 5.890334 11.100705 3.406705 9.085874 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075691 7.531515 8.391743 33 H 5.792500 4.971284 6.891890 6.215584 7.072698 34 H 7.002684 6.439340 8.235038 7.760604 8.567898 35 H 6.183732 4.662318 7.124154 5.845661 6.978158 36 H 7.651034 6.349311 8.708661 7.584836 8.678712 37 H 6.461472 5.534627 7.555091 6.775361 7.690718 38 H 6.961895 5.267019 7.824645 6.356946 7.560510 39 H 8.745049 6.945523 9.631516 8.025124 9.310911 40 H 11.157689 10.230728 12.393447 11.562697 12.577944 41 H 11.162467 9.422372 12.094530 10.502166 11.793659 42 H 9.287602 8.600528 10.443506 9.835999 10.691548 43 H 2.916134 4.304237 4.246811 5.302417 5.276919 44 H 9.947041 8.448440 10.720336 9.340878 10.442138 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398315 3.329251 0.000000 34 H 9.946583 2.562209 1.782545 0.000000 35 H 8.226740 3.061651 4.269415 4.699612 0.000000 36 H 9.963275 2.502437 4.747916 4.521915 1.777485 37 H 9.003319 2.488117 4.909123 4.831507 1.774753 38 H 8.740971 4.038715 2.567894 3.507069 3.450582 39 H 10.467900 4.300908 4.513771 4.670744 3.444589 40 H 13.942984 4.520700 6.127514 4.696286 6.453960 41 H 12.943878 5.785605 6.577217 6.217409 5.484789 42 H 12.000576 4.678432 3.636499 2.534681 6.707156 43 H 6.618989 5.166602 4.632100 5.206475 5.932547 44 H 11.472954 6.864986 4.778286 5.186482 7.124798 45 H 4.587357 6.825838 5.997054 7.006742 6.639165 46 H 4.600729 5.592522 4.467663 5.939438 3.821920 47 H 2.674336 8.951078 7.786624 9.075133 8.138881 48 H 2.673181 8.067931 6.701218 8.300475 6.074048 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095290 4.632516 2.390031 0.000000 40 H 4.975792 6.201097 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205294 6.991502 4.582174 5.346287 4.212403 43 H 6.842733 5.655003 6.600565 8.272122 9.365273 44 H 7.148477 8.296886 3.768106 4.599089 6.604735 45 H 7.950795 6.661195 7.482004 9.248871 11.196671 46 H 5.533192 4.945284 4.345697 5.923618 9.468731 47 H 9.688955 8.460621 8.858925 10.691127 13.301305 48 H 7.840303 7.199087 6.449421 8.003740 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431174 7.513001 0.000000 44 H 5.503106 4.168857 9.340952 0.000000 45 H 11.600622 9.310480 2.267121 10.392894 0.000000 46 H 8.400484 8.022478 4.774029 7.655067 4.295394 47 H 13.147668 11.271195 4.702804 11.667620 2.461275 48 H 10.446549 10.255653 6.322289 9.330508 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730856573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3045 1937. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2308 2046. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 -0.000003089 -0.000001960 2 9 0.000000504 -0.000002458 -0.000000143 3 9 -0.000000295 0.000001265 0.000000602 4 8 -0.000000306 0.000001446 0.000000697 5 7 0.000000010 -0.000001181 0.000003099 6 7 0.000000119 -0.000000190 -0.000001535 7 7 -0.000000282 0.000000203 0.000003924 8 7 -0.000000070 -0.000001277 0.000005284 9 7 -0.000000500 0.000002726 -0.000001096 10 6 -0.000000035 -0.000000011 0.000000239 11 6 0.000000179 -0.000000440 -0.000001558 12 6 0.000000195 -0.000001422 0.000001458 13 6 -0.000000114 0.000000366 0.000000365 14 6 -0.000000040 0.000001024 -0.000002750 15 6 0.000000357 -0.000001148 -0.000001696 16 6 0.000000177 -0.000000833 0.000000118 17 6 -0.000000424 0.000001939 0.000000678 18 6 0.000000313 -0.000001135 -0.000001707 19 6 0.000000111 -0.000000626 0.000000224 20 6 -0.000000496 0.000002272 0.000000744 21 6 0.000000182 -0.000001976 0.000003910 22 6 0.000000680 -0.000002763 -0.000001913 23 6 -0.000000240 0.000000984 0.000000539 24 6 0.000000155 -0.000000301 -0.000001579 25 6 -0.000000351 0.000000158 0.000005296 26 6 0.000000364 -0.000001061 -0.000001962 27 6 -0.000000188 0.000001274 -0.000001081 28 6 0.000000174 -0.000000314 -0.000001815 29 6 -0.000000390 0.000002053 -0.000000947 30 6 -0.000000204 0.000001264 -0.000001308 31 6 -0.000000296 0.000002121 -0.000001205 32 1 0.000000407 -0.000001429 -0.000001924 33 1 0.000000193 -0.000001429 0.000001593 34 1 0.000000459 -0.000002596 0.000001025 35 1 -0.000000259 0.000002004 -0.000002396 36 1 -0.000000127 0.000001477 -0.000002695 37 1 0.000000116 0.000000662 -0.000004026 38 1 -0.000000423 0.000001539 0.000001884 39 1 -0.000000641 0.000002908 0.000000823 40 1 0.000000320 -0.000001608 0.000000053 41 1 -0.000000766 0.000003485 0.000000982 42 1 0.000000423 -0.000003139 0.000003435 43 1 0.000000881 -0.000003731 -0.000002052 44 1 -0.000000587 0.000001032 0.000006216 45 1 0.000000626 -0.000002349 -0.000002401 46 1 -0.000000341 0.000001924 -0.000000748 47 1 0.000000330 -0.000000958 -0.000002166 48 1 -0.000000640 0.000003341 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001704 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 0.000000068 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 Trust test= 0.00D+00 RLast= 3.56D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.18696044D-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: 0.21330 0.78670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 0.00000 1.87173 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 0.00000 1.89556 A36 1.98878 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0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.801777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550698 2.613051 2 9 0 -3.555458 -0.924285 1.740453 3 9 0 -6.938799 -0.986713 -1.491134 4 8 0 -0.783505 0.306811 -1.221871 5 7 0 -2.203784 2.004650 0.784481 6 7 0 1.569205 -1.036958 0.238668 7 7 0 -1.994670 2.742602 -0.325315 8 7 0 -3.829727 3.466292 0.764804 9 7 0 8.696819 0.780403 -1.731145 10 6 0 -1.506664 -0.179498 -0.116716 11 6 0 -0.867567 -1.537869 0.290949 12 6 0 -1.387737 0.834062 1.046903 13 6 0 -2.976276 -0.397514 -0.489788 14 6 0 -0.783453 -2.491130 -0.903805 15 6 0 0.498720 -1.349542 0.899593 16 6 0 -3.934628 -0.764332 0.453198 17 6 0 -3.420328 -0.237592 -1.803042 18 6 0 2.669098 -0.932660 1.066651 19 6 0 -5.270063 -0.968428 0.152990 20 6 0 -4.752099 -0.433370 -2.158061 21 6 0 -3.306608 2.438584 1.412928 22 6 0 2.416190 -1.173735 2.389665 23 6 0 -5.651864 -0.795519 -1.168832 24 6 0 3.973883 -0.574163 0.479468 25 6 0 -2.993500 3.608020 -0.292593 26 6 0 5.158065 -0.666397 1.223127 27 6 0 4.034253 -0.131995 -0.848403 28 6 0 6.375318 -0.316864 0.660576 29 6 0 5.247063 0.218547 -1.422327 30 6 0 6.420957 0.127787 -0.666387 31 6 0 7.681617 0.489271 -1.256095 32 1 0 -1.519498 -1.969442 1.057606 33 1 0 -0.343405 1.144273 1.131731 34 1 0 -1.718784 0.407359 1.993564 35 1 0 -0.125090 -2.073241 -1.666096 36 1 0 -1.773497 -2.650972 -1.336802 37 1 0 -0.383533 -3.455384 -0.583213 38 1 0 -1.026490 1.241691 -1.341724 39 1 0 -2.695111 0.039258 -2.559142 40 1 0 -5.980299 -1.248893 0.920518 41 1 0 -5.093702 -0.310239 -3.178587 42 1 0 -3.674664 1.985526 2.323001 43 1 0 3.095482 -1.143386 3.228636 44 1 0 -3.115061 4.364799 -1.054168 45 1 0 5.135336 -1.024959 2.246391 46 1 0 3.117387 -0.064815 -1.421908 47 1 0 7.289531 -0.391436 1.238439 48 1 0 5.290728 0.562910 -2.449461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975462 3.364456 6.045415 2.987524 0.000000 6 N 2.561247 5.341370 8.682215 3.078008 4.876960 7 N 5.885795 4.488821 6.301693 2.864230 1.349055 8 N 7.044979 4.506027 5.880888 4.817537 2.186429 9 N 9.345261 12.848201 15.736990 9.505797 11.253902 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569774 2.876076 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953251 4.138976 6.363686 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981311 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260925 9.942679 4.323665 5.696700 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820153 3.387932 5.775729 4.225242 1.341441 22 C 1.715290 6.012012 10.129729 5.047103 5.832916 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642229 11.096851 5.128685 6.701260 25 C 7.009100 4.999086 6.173610 4.079903 2.086752 26 C 4.698521 8.732675 12.401771 6.498261 7.843706 27 C 4.972872 8.058140 11.025041 4.852094 6.792987 28 C 6.073786 10.007768 13.503491 7.428413 8.888520 29 C 6.290300 9.423037 12.245514 6.034544 7.973412 30 C 6.755978 10.316424 13.431508 7.228062 8.945043 31 C 8.189679 11.715345 14.696610 8.467157 10.206933 32 H 2.789426 2.388256 6.068826 3.304396 4.041813 33 H 3.266475 3.868690 7.410786 2.536626 2.078904 34 H 3.217341 2.282698 6.429239 3.350206 2.061176 35 H 4.400417 4.969116 6.902013 2.509083 5.191868 36 H 4.818658 3.953016 5.428989 3.121182 5.134180 37 H 3.891863 4.676216 7.063297 3.836923 5.915731 38 H 5.159595 4.537284 6.320087 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348216 3.909473 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677663 2.969944 5.834073 4.872679 2.128590 43 H 2.451438 6.818922 11.089976 6.079196 6.630705 44 H 7.964971 5.998189 6.591707 4.683113 3.127517 45 H 4.424201 8.706090 12.639434 6.988213 8.073314 46 H 4.904726 7.434116 10.098592 3.923656 6.120923 47 H 6.774718 10.869671 14.500010 8.468446 9.801548 48 H 7.116438 9.900613 12.364508 6.202327 8.288830 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960590 13.052130 0.000000 10 C 3.212865 2.969905 4.411971 10.374915 0.000000 11 C 2.488272 4.469069 5.834429 10.046926 1.555573 12 C 3.591304 2.427730 3.601601 10.460339 1.547726 13 C 4.647681 3.294075 4.151069 11.797865 1.531821 14 C 2.992467 5.403115 6.896007 10.062951 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514756 4.082659 4.243381 12.911662 2.561610 17 C 5.450046 3.619079 4.525505 12.160046 2.551310 18 C 1.380651 6.098841 7.853446 6.862629 4.405064 19 C 6.840148 4.972798 4.702725 14.201485 3.854650 20 C 6.787305 4.587938 4.959967 13.510326 3.842446 21 C 6.101790 2.198885 1.322839 12.518667 3.526183 22 C 2.315790 6.493420 7.948680 7.761831 4.760172 23 C 7.360923 5.157993 5.022167 14.445914 4.320777 24 C 2.460618 6.875481 8.792214 5.387743 5.526988 25 C 6.532712 1.321998 1.355526 12.113150 4.072703 26 C 3.739839 8.073448 9.903008 4.831535 6.815487 27 C 2.842032 6.699616 8.797289 4.832310 5.589220 28 C 4.878040 8.965993 10.884212 3.509087 7.921407 29 C 4.226327 7.747064 9.885318 3.508827 6.890275 30 C 5.071021 8.819092 10.875222 2.595990 7.952593 31 C 6.474973 9.978697 12.060586 1.158044 9.282777 32 H 3.328704 4.933723 5.913552 10.941294 2.140817 33 H 3.035360 2.721087 4.204860 9.489684 2.159667 34 H 3.997072 3.302526 3.914461 11.067855 2.200609 35 H 2.751844 5.337169 7.093662 9.272195 2.809909 36 H 4.032468 5.492055 6.787175 11.025306 2.769114 37 H 3.215191 6.409158 7.848758 10.085259 3.494348 38 H 3.798357 2.055042 4.152643 9.742032 1.936747 39 H 5.212521 3.576125 4.907192 11.446002 2.725015 40 H 7.583195 5.776623 5.184803 15.052148 4.715175 41 H 7.523303 5.202404 5.604477 13.909100 4.717944 42 H 6.401407 3.226317 2.155155 13.074479 3.916602 43 H 3.358685 7.324010 8.676297 7.724984 5.770633 44 H 7.265863 2.101910 2.150981 12.362310 4.910845 45 H 4.092479 8.464347 10.136014 5.635981 7.100369 46 H 2.469704 5.934411 8.093999 5.651556 4.806092 47 H 5.842805 9.922899 11.778977 3.488853 8.902494 48 H 4.861620 7.895574 10.096723 3.487799 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829367 20 C 4.723045 4.816338 2.436794 4.643025 6.144894 21 C 4.797910 2.527950 3.431166 6.002969 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162050 6.512681 24 C 4.940031 5.572437 7.019643 5.312293 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180156 26 C 6.159274 6.717883 8.317084 6.569256 4.720260 27 C 5.225174 5.824382 7.024716 5.364595 4.127700 28 C 7.354377 7.857411 9.422429 7.643477 5.971429 29 C 6.588551 7.106091 8.298944 6.631617 5.513345 30 C 7.537472 8.025577 9.413561 7.669330 6.301404 31 C 8.921389 9.363539 10.722141 8.981331 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033282 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159447 5.044433 3.426071 5.646106 6.479834 41 H 5.604014 5.735710 3.423558 5.339397 6.999064 42 H 4.941998 2.860827 3.752120 6.229914 5.528644 43 H 4.948876 5.363722 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797646 7.243119 7.037776 45 H 6.334167 6.888048 8.583625 6.863341 4.839155 46 H 4.580788 5.215280 6.173513 4.622984 3.727909 47 H 8.291579 8.765473 10.410265 8.612259 6.866433 48 H 7.060291 7.543207 8.550210 6.972222 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402082 4.185369 6.869808 4.129204 4.805156 22 C 6.652098 7.247075 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258109 9.116971 25 C 4.534246 4.153597 7.384465 5.130805 4.785967 26 C 9.125758 9.106613 2.508055 10.487243 10.473685 27 C 8.099203 7.516200 2.484381 9.395356 8.888533 28 C 10.321736 10.101009 3.778912 11.674635 11.479447 29 C 9.422691 8.687731 3.763801 10.700490 10.047365 30 C 10.454066 9.913444 4.266664 11.770855 11.286150 31 C 11.808064 11.139150 5.704594 13.109403 12.500485 32 H 2.765945 3.846527 4.315013 3.985862 4.811418 33 H 4.123114 4.471006 3.659653 5.449165 5.722611 34 H 2.942032 4.210158 4.680633 4.229903 5.209973 35 H 4.551619 3.774514 4.071402 5.567804 4.933601 36 H 3.381420 2.958688 5.335338 4.156490 3.803195 37 H 4.574515 4.589585 4.290074 5.532190 5.540495 38 H 3.962719 2.851587 4.917870 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335485 4.693737 7.094895 3.997510 5.204982 43 H 7.567641 8.282151 2.213683 8.914738 9.544902 44 H 5.408496 4.672901 8.125112 5.877463 5.188536 45 H 9.249201 9.498275 2.735441 10.614040 10.840228 46 H 7.330502 6.551093 2.673395 8.581733 7.912431 47 H 11.257771 11.134422 4.655195 12.619609 12.511548 48 H 9.761875 8.771610 4.633866 10.983991 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756588 8.826066 0.000000 24 C 7.934327 2.536680 9.768362 0.000000 25 C 2.091511 7.702235 5.217839 8.162791 0.000000 26 C 9.018183 3.022595 11.072159 1.401365 9.328239 27 C 8.099984 3.766754 9.714104 1.400856 7.980348 28 C 10.094465 4.404392 12.174932 2.421961 10.202352 29 C 9.280761 4.948088 10.948936 2.422024 8.981743 30 C 10.212192 5.203035 12.118497 2.791753 10.044090 31 C 11.474520 6.616787 13.395523 4.229700 11.163022 32 H 4.769770 4.230505 4.838551 5.697218 5.924846 33 H 3.245749 3.817188 6.102059 4.692276 3.888669 34 H 2.642764 4.444634 5.188138 5.971795 4.134688 35 H 6.321314 4.869950 5.694302 4.863359 6.510838 36 H 5.984565 5.798471 4.302633 6.375292 6.461715 37 H 6.875158 4.677860 5.930695 5.330835 7.535785 38 H 3.770888 5.622241 5.057094 5.622971 3.251048 39 H 4.680602 7.217164 3.372270 7.354246 4.238200 40 H 4.581329 8.524381 2.163054 9.986768 5.829426 41 H 5.641963 9.388799 2.141532 9.781213 5.300242 42 H 1.081185 6.861769 4.882256 8.273506 3.152428 43 H 7.557385 1.079922 9.796673 2.941689 8.488263 44 H 3.135850 8.551613 5.751296 8.774880 1.080504 45 H 9.162817 2.726979 11.317247 2.161991 9.694787 46 H 7.454597 4.031063 8.803280 2.146684 7.218587 47 H 10.968939 5.068211 13.169584 3.406310 11.139139 48 H 9.609911 5.890334 11.100705 3.406705 9.085879 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075691 7.531515 8.391743 33 H 5.792499 4.971286 6.891890 6.215587 7.072699 34 H 7.002684 6.439342 8.235038 7.760605 8.567899 35 H 6.183733 4.662317 7.124155 5.845660 6.978157 36 H 7.651035 6.349311 8.708661 7.584835 8.678712 37 H 6.461472 5.534625 7.555091 6.775359 7.690717 38 H 6.961895 5.267020 7.824645 6.356948 7.560512 39 H 8.745049 6.945524 9.631516 8.025125 9.310911 40 H 11.157689 10.230728 12.393447 11.562697 12.577944 41 H 11.162467 9.422372 12.094530 10.502166 11.793659 42 H 9.287600 8.600530 10.443505 9.836001 10.691548 43 H 2.916134 4.304237 4.246811 5.302417 5.276919 44 H 9.947041 8.448444 10.720337 9.340882 10.442141 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398317 3.329251 0.000000 34 H 9.946585 2.562209 1.782545 0.000000 35 H 8.226740 3.061651 4.269415 4.699612 0.000000 36 H 9.963274 2.502437 4.747916 4.521915 1.777485 37 H 9.003318 2.488117 4.909123 4.831506 1.774753 38 H 8.740973 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300909 4.513771 4.670744 3.444589 40 H 13.942984 4.520700 6.127514 4.696286 6.453960 41 H 12.943878 5.785605 6.577216 6.217409 5.484789 42 H 12.000576 4.678433 3.636498 2.534680 6.707158 43 H 6.618990 5.166602 4.632099 5.206474 5.932548 44 H 11.472958 6.864986 4.778287 5.186482 7.124798 45 H 4.587357 6.825839 5.997052 7.006741 6.639166 46 H 4.600729 5.592521 4.467667 5.939440 3.821918 47 H 2.674336 8.951078 7.786623 9.075133 8.138882 48 H 2.673181 8.067931 6.701222 8.300478 6.074046 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095291 4.632517 2.390031 0.000000 40 H 4.975791 6.201096 5.988403 4.955787 0.000000 41 H 4.460377 6.230056 4.724909 2.501819 4.297649 42 H 6.205296 6.991503 4.582175 5.346289 4.212407 43 H 6.842733 5.655004 6.600564 8.272122 9.365273 44 H 7.148477 8.296886 3.768106 4.599088 6.604735 45 H 7.950796 6.661196 7.482003 9.248871 11.196670 46 H 5.533190 4.945281 4.345699 5.923619 9.468732 47 H 9.688955 8.460621 8.858925 10.691127 13.301304 48 H 7.840301 7.199084 6.449424 8.003741 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127943 0.000000 43 H 10.431174 7.512998 0.000000 44 H 5.503105 4.168857 9.340951 0.000000 45 H 11.600622 9.310477 2.267121 10.392893 0.000000 46 H 8.400484 8.022481 4.774030 7.655072 4.295394 47 H 13.147668 11.271193 4.702804 11.667620 2.461275 48 H 10.446550 10.255656 6.322289 9.330514 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730578363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3537. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3537. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000778 -0.000003211 -0.000001970 2 9 0.000000490 -0.000002375 -0.000000144 3 9 -0.000000293 0.000001289 0.000000620 4 8 -0.000000344 0.000001387 0.000000667 5 7 0.000000071 -0.000001118 0.000003118 6 7 0.000000141 -0.000000104 -0.000001544 7 7 -0.000000171 0.000000332 0.000004084 8 7 -0.000000173 -0.000001314 0.000005181 9 7 -0.000000496 0.000002806 -0.000001086 10 6 -0.000000012 0.000000012 0.000000255 11 6 0.000000183 -0.000000446 -0.000001555 12 6 0.000000178 -0.000001383 0.000001475 13 6 -0.000000083 0.000000351 0.000000360 14 6 -0.000000041 0.000001025 -0.000002743 15 6 0.000000297 -0.000001089 -0.000001663 16 6 0.000000159 -0.000000887 0.000000153 17 6 -0.000000430 0.000001894 0.000000646 18 6 0.000000344 -0.000001129 -0.000001686 19 6 0.000000109 -0.000000563 0.000000237 20 6 -0.000000500 0.000002228 0.000000750 21 6 0.000000090 -0.000002072 0.000003855 22 6 0.000000689 -0.000002804 -0.000001954 23 6 -0.000000233 0.000000984 0.000000518 24 6 0.000000161 -0.000000313 -0.000001579 25 6 -0.000000294 0.000000119 0.000005257 26 6 0.000000336 -0.000001213 -0.000002018 27 6 -0.000000210 0.000001371 -0.000000999 28 6 0.000000201 -0.000000403 -0.000001857 29 6 -0.000000400 0.000002192 -0.000000914 30 6 -0.000000187 0.000001280 -0.000001309 31 6 -0.000000333 0.000002064 -0.000001195 32 1 0.000000411 -0.000001428 -0.000001930 33 1 0.000000194 -0.000001436 0.000001589 34 1 0.000000456 -0.000002592 0.000001036 35 1 -0.000000252 0.000002002 -0.000002401 36 1 -0.000000135 0.000001484 -0.000002698 37 1 0.000000109 0.000000663 -0.000004020 38 1 -0.000000414 0.000001548 0.000001878 39 1 -0.000000634 0.000002883 0.000000813 40 1 0.000000316 -0.000001582 0.000000058 41 1 -0.000000761 0.000003467 0.000000984 42 1 0.000000395 -0.000003160 0.000003432 43 1 0.000000880 -0.000003751 -0.000002062 44 1 -0.000000578 0.000001040 0.000006218 45 1 0.000000640 -0.000002419 -0.000002434 46 1 -0.000000349 0.000001979 -0.000000735 47 1 0.000000342 -0.000001012 -0.000002187 48 1 -0.000000648 0.000003410 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000110 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= -2.50D-11 DEPred=-2.80D-12 R= 8.93D+00 Trust test= 8.93D+00 RLast= 6.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.55118972D-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: 0.50267 0.49733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.234440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757817 -1.550702 2.613057 2 9 0 -3.555465 -0.924282 1.740454 3 9 0 -6.938793 -0.986710 -1.491147 4 8 0 -0.783500 0.306812 -1.221860 5 7 0 -2.203784 2.004651 0.784487 6 7 0 1.569204 -1.036959 0.238672 7 7 0 -1.994653 2.742611 -0.325301 8 7 0 -3.829735 3.466283 0.764787 9 7 0 8.696810 0.780410 -1.731158 10 6 0 -1.506663 -0.179498 -0.116708 11 6 0 -0.867567 -1.537869 0.290958 12 6 0 -1.387739 0.834062 1.046912 13 6 0 -2.976274 -0.397513 -0.489786 14 6 0 -0.783457 -2.491132 -0.903795 15 6 0 0.498721 -1.349543 0.899600 16 6 0 -3.934630 -0.764329 0.453197 17 6 0 -3.420320 -0.237591 -1.803042 18 6 0 2.669099 -0.932663 1.066652 19 6 0 -5.270064 -0.968424 0.152984 20 6 0 -4.752090 -0.433369 -2.158065 21 6 0 -3.306623 2.438574 1.412914 22 6 0 2.416195 -1.173740 2.389667 23 6 0 -5.651859 -0.795516 -1.168840 24 6 0 3.973883 -0.574164 0.479466 25 6 0 -2.993488 3.608023 -0.292592 26 6 0 5.158067 -0.666398 1.223122 27 6 0 4.034249 -0.131994 -0.848404 28 6 0 6.375318 -0.316863 0.660568 29 6 0 5.247056 0.218550 -1.422331 30 6 0 6.420953 0.127790 -0.666395 31 6 0 7.681611 0.489276 -1.256105 32 1 0 -1.519498 -1.969441 1.057617 33 1 0 -0.343408 1.144271 1.131746 34 1 0 -1.718792 0.407358 1.993571 35 1 0 -0.125094 -2.073245 -1.666088 36 1 0 -1.773502 -2.650974 -1.336790 37 1 0 -0.383537 -3.455386 -0.583202 38 1 0 -1.026481 1.241693 -1.341712 39 1 0 -2.695100 0.039258 -2.559139 40 1 0 -5.980303 -1.248888 0.920509 41 1 0 -5.093689 -0.310239 -3.178594 42 1 0 -3.674693 1.985508 2.322978 43 1 0 3.095488 -1.143393 3.228637 44 1 0 -3.115039 4.364807 -1.054165 45 1 0 5.135341 -1.024962 2.246385 46 1 0 3.117380 -0.064814 -1.421906 47 1 0 7.289532 -0.391435 1.238428 48 1 0 5.290718 0.562915 -2.449464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445025 0.000000 3 F 8.740731 4.679107 0.000000 4 O 4.531292 4.239657 6.295502 0.000000 5 N 4.975468 3.364456 6.045416 2.987522 0.000000 6 N 2.561247 5.341375 8.682212 3.078001 4.876960 7 N 5.885794 4.488828 6.301710 2.864233 1.349055 8 N 7.044989 4.506019 5.880870 4.817528 2.186430 9 N 9.345261 12.848203 15.736976 9.505786 11.253896 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114856 6.351335 2.387160 3.818179 12 C 3.569779 2.876075 6.369548 2.406330 1.450887 13 C 4.990082 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138974 6.363681 2.815964 5.007962 15 C 1.744572 4.162248 7.820737 2.981307 4.308990 16 C 5.225173 1.351436 3.585376 3.725961 3.282199 17 C 6.219567 3.611948 3.610832 2.754445 3.633581 18 C 2.535022 6.260933 9.942678 4.323659 5.696702 19 C 6.536540 2.337062 2.342682 4.862683 4.317412 20 C 7.373677 4.107476 2.352155 4.144160 4.593084 21 C 5.820166 3.387920 5.775708 4.225233 1.341442 22 C 1.715290 6.012024 10.129733 5.047098 5.832921 23 C 7.480441 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642235 11.096847 5.128676 6.701260 25 C 7.009103 4.999088 6.173616 4.079899 2.086752 26 C 4.698522 8.732684 12.401769 6.498252 7.843707 27 C 4.972871 8.058143 11.025030 4.852084 6.792984 28 C 6.073787 10.007776 13.503486 7.428403 8.888519 29 C 6.290300 9.423039 12.245501 6.034533 7.973407 30 C 6.755978 10.316428 13.431498 7.228051 8.945040 31 C 8.189679 11.715349 14.696598 8.467146 10.206929 32 H 2.789427 2.388260 6.068831 3.304396 4.041813 33 H 3.266475 3.868689 7.410786 2.536627 2.078904 34 H 3.217352 2.282696 6.429237 3.350206 2.061176 35 H 4.400417 4.969114 6.902003 2.509085 5.191869 36 H 4.818658 3.953010 5.428981 3.121187 5.134179 37 H 3.891861 4.676216 7.063292 3.836924 5.915731 38 H 5.159592 4.537285 6.320090 0.973348 2.547326 39 H 6.418896 4.489447 4.494679 2.348216 3.909475 40 H 6.953997 2.580216 2.608357 5.832385 4.986594 41 H 8.325989 5.190396 2.590270 4.773603 5.423677 42 H 5.677682 2.969920 5.834036 4.872668 2.128590 43 H 2.451437 6.818936 11.089982 6.079191 6.630711 44 H 7.964972 5.998193 6.591720 4.683110 3.127517 45 H 4.424202 8.706102 12.639435 6.988206 8.073317 46 H 4.904725 7.434115 10.098579 3.923645 6.120918 47 H 6.774718 10.869680 14.500006 8.468436 9.801548 48 H 7.116438 9.900612 12.364491 6.202316 8.288823 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614843 10.960569 13.052126 0.000000 10 C 3.212863 2.969910 4.411963 10.374909 0.000000 11 C 2.488272 4.469073 5.834423 10.046924 1.555573 12 C 3.591307 2.427730 3.601601 10.460339 1.547727 13 C 4.647678 3.294087 4.151056 11.797856 1.531821 14 C 2.992467 5.403121 6.895997 10.062951 2.546799 15 C 1.296329 4.946011 6.476564 8.869401 2.534452 16 C 5.514756 4.082670 4.243368 12.911658 2.561610 17 C 5.450040 3.619095 4.525489 12.160030 2.551309 18 C 1.380651 6.098832 7.853451 6.862629 4.405063 19 C 6.840148 4.972811 4.702710 14.201479 3.854650 20 C 6.787299 4.587955 4.959949 13.510309 3.842446 21 C 6.101792 2.198885 1.322838 12.518671 3.526174 22 C 2.315789 6.493414 7.948691 7.761832 4.760172 23 C 7.360920 5.158009 5.022149 14.445902 4.320777 24 C 2.460618 6.875469 8.792216 5.387743 5.526985 25 C 6.532707 1.321998 1.355526 12.113131 4.072702 26 C 3.739839 8.073435 9.903014 4.831536 6.815485 27 C 2.842031 6.699601 8.797285 4.832310 5.589216 28 C 4.878039 8.965977 10.884216 3.509087 7.921404 29 C 4.226326 7.747046 9.885312 3.508827 6.890269 30 C 5.071021 8.819074 10.875220 2.595990 7.952588 31 C 6.474972 9.978677 12.060582 1.158044 9.282772 32 H 3.328705 4.933727 5.913547 10.941294 2.140817 33 H 3.035363 2.721082 4.204863 9.489687 2.159668 34 H 3.997079 3.302526 3.914462 11.067862 2.200609 35 H 2.751844 5.337175 7.093651 9.272194 2.809909 36 H 4.032469 5.492065 6.787161 11.025305 2.769114 37 H 3.215193 6.409163 7.848749 10.085261 3.494348 38 H 3.798348 2.055044 4.152635 9.742015 1.936748 39 H 5.212512 3.576140 4.907177 11.445981 2.725015 40 H 7.583197 5.776635 5.184789 15.052145 4.715175 41 H 7.523295 5.202422 5.604458 13.909078 4.717944 42 H 6.401413 3.226317 2.155155 13.074494 3.916590 43 H 3.358685 7.324004 8.676311 7.724985 5.770634 44 H 7.265854 2.101910 2.150981 12.362282 4.910846 45 H 4.092479 8.464336 10.136024 5.635982 7.100368 46 H 2.469703 5.934397 8.093990 5.651556 4.806086 47 H 5.842805 9.922883 11.778983 3.488853 8.902492 48 H 4.861619 7.895554 10.096713 3.487798 7.224770 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059917 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840986 4.494035 17 C 3.548535 3.660882 1.395490 3.583314 4.888720 18 C 3.670965 4.424889 5.880401 4.269851 2.216357 19 C 4.441316 4.372700 2.449605 4.854387 5.829371 20 C 4.723045 4.816338 2.436794 4.643020 6.144892 21 C 4.797904 2.527950 3.431149 6.002959 5.393882 22 C 3.914111 4.506015 6.162183 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162045 6.512682 24 C 4.940031 5.572440 7.019639 5.312293 3.585314 25 C 5.598238 3.473839 4.010423 6.515941 6.180154 26 C 6.159274 6.717887 8.317082 6.569256 4.720261 27 C 5.225173 5.824383 7.024709 5.364595 4.127699 28 C 7.354377 7.857414 9.422425 7.643477 5.971429 29 C 6.588550 7.106091 8.298936 6.631617 5.513345 30 C 7.537471 8.025579 9.413554 7.669330 6.301403 31 C 8.921388 9.363540 10.722133 8.981332 7.721543 32 H 1.095004 2.806617 2.643408 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189657 2.642382 34 H 2.721652 1.089879 2.897610 4.203669 3.033289 35 H 2.160537 4.172179 3.510127 1.090486 2.737817 36 H 2.170088 4.239849 2.691127 1.092347 3.443567 37 H 2.162247 4.697345 4.010187 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766273 3.750230 39 H 3.735005 3.917207 2.133553 3.577348 4.908374 40 H 5.159449 5.044432 3.426071 5.646102 6.479839 41 H 5.604013 5.735711 3.423558 5.339392 6.999061 42 H 4.941988 2.860827 3.752095 6.229897 5.528648 43 H 4.948877 5.363728 7.158862 5.825771 3.494297 44 H 6.457714 4.456933 4.797652 7.243120 7.037773 45 H 6.334167 6.888053 8.583625 6.863341 4.839156 46 H 4.580786 5.215280 6.173504 4.622984 3.727908 47 H 8.291579 8.765476 10.410261 8.612259 6.866433 48 H 7.060289 7.543206 8.550200 6.972223 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767517 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106920 2.428071 0.000000 21 C 3.402064 4.185350 6.869817 4.129184 4.805136 22 C 6.652106 7.247074 1.368373 8.007714 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910842 7.745796 1.475049 9.258109 9.116962 25 C 4.534248 4.153599 7.384461 5.130809 4.785971 26 C 9.125761 9.106605 2.508055 10.487246 10.473678 27 C 8.099200 7.516187 2.484381 9.395351 8.888520 28 C 10.321737 10.100999 3.778912 11.674635 11.479437 29 C 9.422687 8.687716 3.763800 10.700483 10.047350 30 C 10.454064 9.913431 4.266664 11.770851 11.286136 31 C 11.808060 11.139135 5.704594 13.109397 12.500469 32 H 2.765950 3.846530 4.315013 3.985867 4.811421 33 H 4.123113 4.471007 3.659657 5.449165 5.722612 34 H 2.942030 4.210157 4.680643 4.229902 5.209972 35 H 4.551614 3.774506 4.071402 5.567797 4.933592 36 H 3.381414 2.958685 5.335338 4.156483 3.803190 37 H 4.574513 4.589582 4.290075 5.532187 5.540490 38 H 3.962720 2.851590 4.917861 5.012657 4.165624 39 H 3.355049 1.083638 6.547185 3.873173 2.148358 40 H 2.153592 3.872204 8.656415 1.082680 3.413385 41 H 3.839208 2.167391 8.869634 3.400548 1.083203 42 H 3.335454 4.693710 7.094912 3.997474 5.204950 43 H 7.567649 8.282151 2.213683 8.914747 9.544903 44 H 5.408503 4.672909 8.125103 5.877473 5.188547 45 H 9.249207 9.498270 2.735441 10.614046 10.840224 46 H 7.330497 6.551079 2.673395 8.581725 7.912416 47 H 11.257773 11.134413 4.655195 12.619611 12.511539 48 H 9.761868 8.771593 4.633866 10.983981 10.096310 21 22 23 24 25 21 C 0.000000 22 C 6.837653 0.000000 23 C 4.756567 8.826071 0.000000 24 C 7.934335 2.536681 9.768358 0.000000 25 C 2.091511 7.702235 5.217844 8.162782 0.000000 26 C 9.018195 3.022595 11.072157 1.401365 9.328231 27 C 8.099986 3.766754 9.714094 1.400857 7.980334 28 C 10.094476 4.404393 12.174927 2.421961 10.202341 29 C 9.280763 4.948088 10.948925 2.422024 8.981726 30 C 10.212197 5.203035 12.118487 2.791753 10.044075 31 C 11.474524 6.616788 13.395512 4.229700 11.163004 32 H 4.769763 4.230506 4.838555 5.697218 5.924846 33 H 3.245754 3.817191 6.102059 4.692279 3.888668 34 H 2.642765 4.444646 5.188137 5.971805 4.134688 35 H 6.321305 4.869949 5.694294 4.863359 6.510835 36 H 5.984549 5.798470 4.302626 6.375292 6.461714 37 H 6.875149 4.677858 5.930691 5.330836 7.535784 38 H 3.770881 5.622234 5.057097 5.622959 3.251044 39 H 4.680586 7.217159 3.372270 7.354233 4.238202 40 H 4.581311 8.524391 2.163054 9.986771 5.829431 41 H 5.641943 9.388797 2.141532 9.781202 5.300247 42 H 1.081185 6.861793 4.882220 8.273522 3.152428 43 H 7.557404 1.079922 9.796679 2.941689 8.488264 44 H 3.135850 8.551609 5.751307 8.774866 1.080504 45 H 9.162833 2.726980 11.317248 2.161991 9.694782 46 H 7.454594 4.031062 8.803268 2.146684 7.218573 47 H 10.968952 5.068212 13.169580 3.406310 11.139129 48 H 9.609908 5.890334 11.100690 3.406705 9.085860 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152498 8.075691 7.531514 8.391743 33 H 5.792503 4.971290 6.891893 6.215590 7.072702 34 H 7.002695 6.439348 8.235048 7.760611 8.567907 35 H 6.183732 4.662317 7.124154 5.845660 6.978157 36 H 7.651034 6.349310 8.708661 7.584834 8.678712 37 H 6.461473 5.534627 7.555092 6.775362 7.690719 38 H 6.961883 5.267006 7.824631 6.356933 7.560496 39 H 8.745038 6.945508 9.631502 8.025106 9.310894 40 H 11.157695 10.230726 12.393451 11.562693 12.577943 41 H 11.162457 9.422356 12.094516 10.502147 11.793641 42 H 9.287622 8.600538 10.443526 9.836010 10.691563 43 H 2.916135 4.304238 4.246812 5.302418 5.276920 44 H 9.947026 8.448424 10.720318 9.340858 10.442118 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398319 3.329247 0.000000 34 H 9.946592 2.562206 1.782545 0.000000 35 H 8.226740 3.061651 4.269420 4.699614 0.000000 36 H 9.963274 2.502436 4.747917 4.521912 1.777485 37 H 9.003320 2.488117 4.909124 4.831507 1.774753 38 H 8.740957 4.038715 2.567893 3.507068 3.450584 39 H 10.467882 4.300911 4.513773 4.670744 3.444581 40 H 13.942982 4.520705 6.127514 4.696285 6.453954 41 H 12.943858 5.785608 6.577218 6.217408 5.484779 42 H 12.000591 4.678421 3.636506 2.534682 6.707144 43 H 6.618991 5.166603 4.632101 5.206487 5.932547 44 H 11.472932 6.864988 4.778284 5.186483 7.124797 45 H 4.587357 6.825840 5.997055 7.006753 6.639166 46 H 4.600729 5.592520 4.467670 5.939444 3.821918 47 H 2.674336 8.951079 7.786626 9.075143 8.138881 48 H 2.673181 8.067930 6.701224 8.300482 6.074046 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801173 0.000000 39 H 3.095291 4.632514 2.390035 0.000000 40 H 4.975784 6.201094 5.988405 4.955787 0.000000 41 H 4.460373 6.230051 4.724913 2.501819 4.297649 42 H 6.205271 6.991489 4.582166 5.346266 4.212372 43 H 6.842732 5.655002 6.600557 8.272118 9.365286 44 H 7.148481 8.296886 3.768103 4.599095 6.604744 45 H 7.950796 6.661197 7.481993 9.248861 11.196679 46 H 5.533190 4.945283 4.345685 5.923602 9.468727 47 H 9.688955 8.460623 8.858911 10.691113 13.301310 48 H 7.840301 7.199087 6.449407 8.003720 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127911 0.000000 43 H 10.431173 7.513028 0.000000 44 H 5.503117 4.168857 9.340947 0.000000 45 H 11.600615 9.310504 2.267122 10.392882 0.000000 46 H 8.400466 8.022483 4.774030 7.655052 4.295394 47 H 13.147655 11.271218 4.702805 11.667602 2.461275 48 H 10.446527 10.255660 6.322290 9.330487 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733524153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1284 585. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000003157 -0.000002009 2 9 0.000000495 -0.000002423 -0.000000152 3 9 -0.000000301 0.000001297 0.000000628 4 8 -0.000000329 0.000001444 0.000000688 5 7 -0.000000122 -0.000001225 0.000003072 6 7 0.000000135 -0.000000226 -0.000001506 7 7 -0.000000189 0.000000147 0.000003650 8 7 0.000000131 -0.000001235 0.000005364 9 7 -0.000000431 0.000002759 -0.000001068 10 6 0.000000086 -0.000000024 0.000000305 11 6 0.000000150 -0.000000404 -0.000001574 12 6 0.000000282 -0.000001465 0.000001451 13 6 -0.000000134 0.000000397 0.000000364 14 6 -0.000000041 0.000000979 -0.000002768 15 6 0.000000389 -0.000001058 -0.000001648 16 6 0.000000157 -0.000000929 0.000000215 17 6 -0.000000492 0.000001937 0.000000572 18 6 0.000000227 -0.000001129 -0.000001801 19 6 0.000000062 -0.000000613 0.000000156 20 6 -0.000000525 0.000002275 0.000000787 21 6 0.000000168 -0.000001844 0.000004035 22 6 0.000000725 -0.000002753 -0.000001836 23 6 -0.000000176 0.000000955 0.000000501 24 6 0.000000176 -0.000000317 -0.000001583 25 6 -0.000000554 0.000000076 0.000005385 26 6 0.000000393 -0.000001115 -0.000001962 27 6 -0.000000223 0.000001318 -0.000001097 28 6 0.000000179 -0.000000333 -0.000001898 29 6 -0.000000278 0.000002104 -0.000000849 30 6 -0.000000095 0.000001305 -0.000001352 31 6 -0.000000519 0.000002046 -0.000001185 32 1 0.000000376 -0.000001414 -0.000001934 33 1 0.000000182 -0.000001394 0.000001581 34 1 0.000000453 -0.000002604 0.000001025 35 1 -0.000000252 0.000002022 -0.000002392 36 1 -0.000000119 0.000001468 -0.000002688 37 1 0.000000124 0.000000680 -0.000004025 38 1 -0.000000433 0.000001555 0.000001891 39 1 -0.000000616 0.000002913 0.000000846 40 1 0.000000340 -0.000001604 0.000000067 41 1 -0.000000761 0.000003488 0.000001000 42 1 0.000000431 -0.000003120 0.000003419 43 1 0.000000900 -0.000003724 -0.000002053 44 1 -0.000000579 0.000000993 0.000006197 45 1 0.000000616 -0.000002378 -0.000002422 46 1 -0.000000357 0.000001951 -0.000000727 47 1 0.000000326 -0.000000987 -0.000002177 48 1 -0.000000659 0.000003366 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000065 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= 4.09D-11 DEPred=-2.23D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-8.09956113D-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= 1.55663582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09235 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 0.00000 0.00000 -0.00001 -0.00001 -2.90007 D6 -0.82119 -0.00000 0.00000 -0.00001 -0.00001 -0.82120 D7 1.30090 0.00000 0.00000 -0.00001 -0.00001 1.30089 D8 3.02894 0.00000 0.00000 0.00002 0.00002 3.02896 D9 0.01403 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01991 0.00000 0.00000 0.00002 0.00002 -1.01989 D11 1.05742 0.00000 0.00000 0.00002 0.00002 1.05745 D12 3.12679 0.00000 0.00000 0.00002 0.00002 3.12681 D13 1.96642 0.00000 0.00000 0.00005 0.00005 1.96646 D14 -2.23943 0.00000 0.00000 0.00005 0.00005 -2.23939 D15 -0.17007 0.00000 0.00000 0.00005 0.00005 -0.17002 D16 -0.01984 -0.00000 0.00000 0.00000 0.00000 -0.01984 D17 3.12892 0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01905 -0.00000 0.00000 -0.00002 -0.00002 -3.01907 D19 0.12972 -0.00000 0.00000 -0.00002 -0.00002 0.12969 D20 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D22 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D25 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 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1.25941 D48 -3.04262 0.00000 0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 0.00000 0.00000 -0.00000 -0.00000 0.10022 D50 1.18225 -0.00000 0.00000 -0.00000 -0.00000 1.18224 D51 -1.95809 -0.00000 0.00000 -0.00000 -0.00000 -1.95810 D52 -0.93657 -0.00000 0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 -0.00000 0.00000 -0.00000 -0.00000 2.20628 D54 1.10613 0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08735 -0.00000 0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 -0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 -0.00000 0.00000 0.00000 0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 D61 1.05321 0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03913 -0.00000 0.00000 0.00000 0.00000 -1.03913 D63 1.86192 -0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28298 -0.00000 0.00000 -0.00000 -0.00000 -1.28298 D65 -2.25666 -0.00000 0.00000 -0.00000 -0.00000 -2.25666 D66 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0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13889 -0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95709 -0.00000 0.00000 0.00001 0.00001 -2.95707 D90 0.18457 -0.00000 0.00000 0.00001 0.00001 0.18459 D91 0.19267 -0.00000 0.00000 0.00002 0.00002 0.19268 D92 -2.94885 0.00000 0.00000 0.00002 0.00002 -2.94884 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.579077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757807 -1.550701 2.613047 2 9 0 -3.555451 -0.924282 1.740456 3 9 0 -6.938807 -0.986716 -1.491115 4 8 0 -0.783509 0.306804 -1.221884 5 7 0 -2.203780 2.004649 0.784468 6 7 0 1.569204 -1.036959 0.238665 7 7 0 -1.994680 2.742591 -0.325337 8 7 0 -3.829708 3.466306 0.764811 9 7 0 8.696822 0.780413 -1.731127 10 6 0 -1.506664 -0.179502 -0.116725 11 6 0 -0.867567 -1.537872 0.290942 12 6 0 -1.387731 0.834062 1.046890 13 6 0 -2.976279 -0.397517 -0.489790 14 6 0 -0.783452 -2.491134 -0.903811 15 6 0 0.498718 -1.349544 0.899588 16 6 0 -3.934627 -0.764332 0.453203 17 6 0 -3.420337 -0.237598 -1.803042 18 6 0 2.669095 -0.932661 1.066650 19 6 0 -5.270063 -0.968427 0.153001 20 6 0 -4.752110 -0.433376 -2.158054 21 6 0 -3.306587 2.438599 1.412934 22 6 0 2.416186 -1.173737 2.389664 23 6 0 -5.651870 -0.795522 -1.168820 24 6 0 3.973882 -0.574162 0.479470 25 6 0 -2.993501 3.608017 -0.292603 26 6 0 5.158064 -0.666412 1.223127 27 6 0 4.034252 -0.131976 -0.848395 28 6 0 6.375318 -0.316876 0.660580 29 6 0 5.247063 0.218568 -1.422315 30 6 0 6.420958 0.127792 -0.666377 31 6 0 7.681619 0.489279 -1.256081 32 1 0 -1.519500 -1.969444 1.057599 33 1 0 -0.343399 1.144273 1.131712 34 1 0 -1.718774 0.407362 1.993554 35 1 0 -0.125087 -2.073246 -1.666102 36 1 0 -1.773495 -2.650976 -1.336810 37 1 0 -0.383533 -3.455387 -0.583217 38 1 0 -1.026497 1.241682 -1.341740 39 1 0 -2.695123 0.039249 -2.559146 40 1 0 -5.980295 -1.248891 0.920533 41 1 0 -5.093718 -0.310248 -3.178579 42 1 0 -3.674629 1.985551 2.323018 43 1 0 3.095476 -1.143386 3.228636 44 1 0 -3.115071 4.364791 -1.054183 45 1 0 5.135334 -1.024989 2.246385 46 1 0 3.117385 -0.064785 -1.421897 47 1 0 7.289531 -0.391462 1.238440 48 1 0 5.290728 0.562946 -2.449444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444998 0.000000 3 F 8.740715 4.679107 0.000000 4 O 4.531299 4.239657 6.295504 0.000000 5 N 4.975461 3.364456 6.045413 2.987523 0.000000 6 N 2.561247 5.341363 8.682218 3.078012 4.876955 7 N 5.885800 4.488815 6.301679 2.864226 1.349055 8 N 7.044972 4.506036 5.880910 4.817545 2.186429 9 N 9.345260 12.848193 15.737002 9.505804 11.253892 10 C 3.802587 2.863799 5.661159 1.407417 2.463460 11 C 2.834463 3.114852 6.351334 2.387160 3.818178 12 C 3.569773 2.876077 6.369548 2.406329 1.450888 13 C 4.990073 2.363666 4.129338 2.416665 2.826816 14 C 3.953250 4.138980 6.363693 2.815959 5.007962 15 C 1.744572 4.162234 7.820734 2.981315 4.308986 16 C 5.225155 1.351436 3.585376 3.725961 3.282198 17 C 6.219563 3.611948 3.610832 2.754447 3.633578 18 C 2.535022 6.260915 9.942679 4.323672 5.696694 19 C 6.536520 2.337062 2.342681 4.862684 4.317410 20 C 7.373669 4.107476 2.352155 4.144161 4.593081 21 C 5.820144 3.387945 5.775751 4.225250 1.341441 22 C 1.715290 6.012000 10.129724 5.047110 5.832913 23 C 7.480426 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642219 11.096854 5.128691 6.701253 25 C 7.009100 4.999085 6.173608 4.079906 2.086751 26 C 4.698521 8.732666 12.401773 6.498270 7.843706 27 C 4.972871 8.058132 11.025048 4.852097 6.792971 28 C 6.073786 10.007759 13.503496 7.428422 8.888518 29 C 6.290300 9.423029 12.245525 6.034547 7.973395 30 C 6.755978 10.316416 13.431516 7.228069 8.945034 31 C 8.189678 11.715337 14.696620 8.467163 10.206924 32 H 2.789426 2.388253 6.068820 3.304395 4.041814 33 H 3.266480 3.868691 7.410786 2.536625 2.078904 34 H 3.217333 2.282699 6.429239 3.350205 2.061176 35 H 4.400417 4.969119 6.902024 2.509080 5.191867 36 H 4.818658 3.953025 5.428998 3.121177 5.134181 37 H 3.891862 4.676218 7.063302 3.836921 5.915730 38 H 5.159601 4.537284 6.320086 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348217 3.909472 40 H 6.953971 2.580216 2.608357 5.832386 4.986593 41 H 8.325983 5.190396 2.590270 4.773605 5.423673 42 H 5.677648 2.969968 5.834109 4.872689 2.128591 43 H 2.451438 6.818908 11.089970 6.079203 6.630701 44 H 7.964973 5.998185 6.591699 4.683115 3.127516 45 H 4.424201 8.706081 12.639432 6.988223 8.073320 46 H 4.904725 7.434107 10.098601 3.923654 6.120899 47 H 6.774718 10.869662 14.500014 8.468456 9.801550 48 H 7.116438 9.900605 12.364521 6.202328 8.288808 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614845 10.960593 13.052114 0.000000 10 C 3.212865 2.969900 4.411979 10.374915 0.000000 11 C 2.488273 4.469065 5.834435 10.046927 1.555572 12 C 3.591297 2.427730 3.601601 10.460328 1.547726 13 C 4.647682 3.294064 4.151083 11.797869 1.531821 14 C 2.992468 5.403108 6.896018 10.062955 2.546799 15 C 1.296329 4.946013 6.476562 8.869402 2.534453 16 C 5.514753 4.082649 4.243395 12.911662 2.561610 17 C 5.450051 3.619065 4.525523 12.160059 2.551310 18 C 1.380651 6.098844 7.853437 6.862629 4.405064 19 C 6.840147 4.972786 4.702744 14.201488 3.854650 20 C 6.787310 4.587923 4.959989 13.510341 3.842446 21 C 6.101782 2.198885 1.322839 12.518647 3.526192 22 C 2.315790 6.493426 7.948669 7.761830 4.760172 23 C 7.360925 5.157979 5.022189 14.445924 4.320777 24 C 2.460619 6.875485 8.792202 5.387743 5.526987 25 C 6.532712 1.321998 1.355525 12.113148 4.072704 26 C 3.739838 8.073462 9.903003 4.831535 6.815488 27 C 2.842034 6.699608 8.797269 4.832310 5.589218 28 C 4.878039 8.966005 10.884204 3.509086 7.921409 29 C 4.226328 7.747057 9.885297 3.508827 6.890273 30 C 5.071022 8.819095 10.875207 2.595990 7.952593 31 C 6.474973 9.978700 12.060570 1.158044 9.282777 32 H 3.328705 4.933719 5.913558 10.941295 2.140816 33 H 3.035351 2.721092 4.204856 9.489669 2.159667 34 H 3.997061 3.302526 3.914460 11.067838 2.200608 35 H 2.751844 5.337162 7.093672 9.272199 2.809909 36 H 4.032469 5.492045 6.787191 11.025310 2.769114 37 H 3.215193 6.409152 7.848768 10.085263 3.494348 38 H 3.798361 2.055038 4.152650 9.742038 1.936747 39 H 5.212529 3.576112 4.907208 11.446019 2.725015 40 H 7.583192 5.776612 5.184820 15.052147 4.715175 41 H 7.523310 5.202388 5.604498 13.909121 4.717944 42 H 6.401397 3.226317 2.155155 13.074450 3.916615 43 H 3.358685 7.324017 8.676283 7.724981 5.770633 44 H 7.265864 2.101910 2.150981 12.362315 4.910845 45 H 4.092477 8.464367 10.136014 5.635981 7.100371 46 H 2.469708 5.934392 8.093973 5.651557 4.806087 47 H 5.842804 9.922916 11.778972 3.488852 8.902497 48 H 4.861622 7.895559 10.096697 3.487799 7.224773 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902219 3.059924 0.000000 15 C 1.507533 2.889381 3.861649 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840994 4.494027 17 C 3.548536 3.660881 1.395490 3.583322 4.888724 18 C 3.670965 4.424877 5.880403 4.269852 2.216357 19 C 4.441313 4.372701 2.449605 4.854397 5.829364 20 C 4.723045 4.816338 2.436794 4.643031 6.144895 21 C 4.797916 2.527951 3.431182 6.002981 5.393876 22 C 3.914111 4.506005 6.162179 4.777049 2.434731 23 C 5.056831 5.074229 2.788956 5.162057 6.512679 24 C 4.940031 5.572428 7.019644 5.312294 3.585314 25 C 5.598240 3.473840 4.010422 6.515945 6.180156 26 C 6.159273 6.717880 8.317086 6.569253 4.720259 27 C 5.225176 5.824366 7.024718 5.364603 4.127701 28 C 7.354377 7.857406 9.422432 7.643475 5.971428 29 C 6.588553 7.106075 8.298947 6.631624 5.513347 30 C 7.537473 8.025567 9.413564 7.669333 6.301404 31 C 8.921390 9.363528 10.722145 8.981334 7.721544 32 H 1.095004 2.806622 2.643402 2.158948 2.117179 33 H 2.859292 1.092729 3.455205 4.189652 2.642379 34 H 2.721649 1.089879 2.897611 4.203669 3.033274 35 H 2.160537 4.172173 3.510138 1.090486 2.737817 36 H 2.170088 4.239850 2.691136 1.092347 3.443567 37 H 2.162246 4.697344 4.010192 1.092017 2.722435 38 H 3.227511 2.449938 2.685972 3.766267 3.750239 39 H 3.735006 3.917205 2.133553 3.577353 4.908382 40 H 5.159446 5.044433 3.426071 5.646112 6.479829 41 H 5.604015 5.735710 3.423558 5.339403 6.999066 42 H 4.942008 2.860828 3.752145 6.229931 5.528638 43 H 4.948877 5.363717 7.158856 5.825773 3.494298 44 H 6.457713 4.456933 4.797643 7.243118 7.037778 45 H 6.334164 6.888050 8.583626 6.863333 4.839153 46 H 4.580792 5.215257 6.173514 4.622998 3.727911 47 H 8.291578 8.765471 10.410268 8.612254 6.866432 48 H 7.060294 7.543187 8.550213 6.972234 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767527 0.000000 19 C 1.383896 2.789571 7.991637 0.000000 20 C 2.756169 1.392115 8.106928 2.428071 0.000000 21 C 3.402100 4.185388 6.869795 4.129225 4.805178 22 C 6.652091 7.247077 1.368373 8.007698 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910838 7.745812 1.475049 9.258107 9.116978 25 C 4.534245 4.153597 7.384465 5.130804 4.785966 26 C 9.125754 9.106620 2.508055 10.487241 10.473692 27 C 8.099201 7.516209 2.484381 9.395357 8.888544 28 C 10.321734 10.101018 3.778912 11.674633 11.479457 29 C 9.422690 8.687742 3.763801 10.700492 10.047378 30 C 10.454065 9.913455 4.266664 11.770856 11.286162 31 C 11.808063 11.139162 5.704593 13.109404 12.500498 32 H 2.765941 3.846522 4.315012 3.985857 4.811412 33 H 4.123114 4.471006 3.659646 5.449165 5.722610 34 H 2.942032 4.210158 4.680620 4.229904 5.209973 35 H 4.551626 3.774523 4.071403 5.567812 4.933612 36 H 3.381429 2.958691 5.335338 4.156500 3.803201 37 H 4.574518 4.589588 4.290075 5.532194 5.540499 38 H 3.962718 2.851585 4.917877 5.012654 4.165619 39 H 3.355049 1.083638 6.547201 3.873173 2.148359 40 H 2.153591 3.872204 8.656402 1.082680 3.413385 41 H 3.839208 2.167391 8.869647 3.400547 1.083203 42 H 3.335515 4.693764 7.094876 3.997546 5.205014 43 H 7.567632 8.282152 2.213683 8.914729 9.544901 44 H 5.408491 4.672896 8.125116 5.877457 5.188529 45 H 9.249196 9.498281 2.735440 10.614035 10.840232 46 H 7.330501 6.551102 2.673395 8.581735 7.912442 47 H 11.257769 11.134431 4.655195 12.619607 12.511557 48 H 9.761875 8.771622 4.633866 10.983995 10.096344 21 22 23 24 25 21 C 0.000000 22 C 6.837623 0.000000 23 C 4.756610 8.826062 0.000000 24 C 7.934312 2.536680 9.768365 0.000000 25 C 2.091511 7.702236 5.217838 8.162790 0.000000 26 C 9.018172 3.022595 11.072161 1.401365 9.328247 27 C 8.099962 3.766753 9.714110 1.400856 7.980336 28 C 10.094452 4.404392 12.174936 2.421961 10.202359 29 C 9.280738 4.948086 10.948945 2.422024 8.981732 30 C 10.212173 5.203034 12.118504 2.791753 10.044088 31 C 11.474500 6.616786 13.395531 4.229699 11.163019 32 H 4.769779 4.230505 4.838545 5.697218 5.924846 33 H 3.245743 3.817187 6.102059 4.692265 3.888669 34 H 2.642763 4.444622 5.188139 5.971781 4.134687 35 H 6.321324 4.869950 5.694313 4.863361 6.510840 36 H 5.984583 5.798471 4.302642 6.375294 6.461717 37 H 6.875168 4.677860 5.930700 5.330837 7.535786 38 H 3.770895 5.622249 5.057092 5.622978 3.251051 39 H 4.680618 7.217169 3.372270 7.354257 4.238201 40 H 4.581349 8.524370 2.163054 9.986763 5.829425 41 H 5.641984 9.388801 2.141532 9.781224 5.300242 42 H 1.081185 6.861747 4.882292 8.273483 3.152428 43 H 7.557367 1.079922 9.796667 2.941688 8.488263 44 H 3.135850 8.551618 5.751289 8.774884 1.080504 45 H 9.162811 2.726980 11.317246 2.161991 9.694801 46 H 7.454570 4.031061 8.803287 2.146684 7.218567 47 H 10.968929 5.068211 13.169588 3.406310 11.139151 48 H 9.609883 5.890333 11.100716 3.406704 9.085861 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792497 4.971263 6.891885 6.215565 7.072685 34 H 7.002674 6.439322 8.235027 7.760586 8.567883 35 H 6.183729 4.662325 7.124153 5.845669 6.978160 36 H 7.651031 6.349318 8.708659 7.584842 8.678715 37 H 6.461467 5.534637 7.555088 6.775370 7.690720 38 H 6.961908 5.267021 7.824657 6.356950 7.560519 39 H 8.745061 6.945537 9.631530 8.025140 9.310926 40 H 11.157683 10.230727 12.393442 11.562696 12.577942 41 H 11.162477 9.422387 12.094543 10.502184 11.793676 42 H 9.287580 8.600502 10.443482 9.835972 10.691521 43 H 2.916134 4.304235 4.246810 5.302414 5.276917 44 H 9.947055 8.448437 10.720350 9.340876 10.442145 45 H 1.084505 3.404044 2.133955 3.875342 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398302 3.329256 0.000000 34 H 9.946568 2.562212 1.782545 0.000000 35 H 8.226743 3.061651 4.269408 4.699610 0.000000 36 H 9.963277 2.502437 4.747915 4.521919 1.777485 37 H 9.003322 2.488117 4.909121 4.831506 1.774753 38 H 8.740979 4.038715 2.567893 3.507068 3.450579 39 H 10.467916 4.300905 4.513770 4.670744 3.444597 40 H 13.942983 4.520694 6.127515 4.696287 6.453968 41 H 12.943897 5.785600 6.577216 6.217409 5.484801 42 H 12.000548 4.678446 3.636490 2.534679 6.707172 43 H 6.618987 5.166602 4.632099 5.206462 5.932548 44 H 11.472962 6.864984 4.778288 5.186482 7.124799 45 H 4.587357 6.825835 5.997058 7.006735 6.639158 46 H 4.600729 5.592525 4.467635 5.939416 3.821934 47 H 2.674336 8.951076 7.786623 9.075124 8.138878 48 H 2.673181 8.067934 6.701194 8.300455 6.074059 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963688 4.801169 0.000000 39 H 3.095290 4.632519 2.390029 0.000000 40 H 4.975802 6.201100 5.988402 4.955787 0.000000 41 H 4.460381 6.230060 4.724908 2.501820 4.297649 42 H 6.205323 6.991519 4.582183 5.346311 4.212443 43 H 6.842733 5.655004 6.600572 8.272127 9.365260 44 H 7.148475 8.296885 3.768108 4.599085 6.604728 45 H 7.950788 6.661184 7.482018 9.248881 11.196661 46 H 5.533203 4.945301 4.345692 5.923632 9.468732 47 H 9.688951 8.460614 8.858940 10.691141 13.301299 48 H 7.840313 7.199100 6.449420 8.003756 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127974 0.000000 43 H 10.431175 7.512970 0.000000 44 H 5.503098 4.168857 9.340955 0.000000 45 H 11.600629 9.310461 2.267125 10.392914 0.000000 46 H 8.400500 8.022451 4.774026 7.655055 4.295394 47 H 13.147681 11.271172 4.702805 11.667639 2.461276 48 H 10.446570 10.255624 6.322286 9.330500 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729759039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3117 1908. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000894 -0.000003173 -0.000001956 2 9 0.000000511 -0.000002416 -0.000000127 3 9 -0.000000293 0.000001254 0.000000596 4 8 -0.000000329 0.000001308 0.000000621 5 7 0.000000314 -0.000001104 0.000003293 6 7 0.000000123 -0.000000243 -0.000001622 7 7 -0.000000522 0.000000352 0.000004296 8 7 -0.000000209 -0.000001178 0.000005204 9 7 -0.000000581 0.000002720 -0.000001106 10 6 -0.000000160 0.000000051 0.000000182 11 6 0.000000254 -0.000000500 -0.000001535 12 6 0.000000095 -0.000001363 0.000001502 13 6 -0.000000000 0.000000263 0.000000309 14 6 -0.000000023 0.000001103 -0.000002697 15 6 0.000000213 -0.000001074 -0.000001693 16 6 0.000000145 -0.000000787 0.000000023 17 6 -0.000000325 0.000001911 0.000000799 18 6 0.000000465 -0.000001080 -0.000001511 19 6 0.000000182 -0.000000616 0.000000309 20 6 -0.000000478 0.000002243 0.000000700 21 6 0.000000116 -0.000002111 0.000003654 22 6 0.000000601 -0.000002772 -0.000002044 23 6 -0.000000298 0.000001014 0.000000592 24 6 0.000000125 -0.000000298 -0.000001569 25 6 -0.000000232 0.000000121 0.000005083 26 6 0.000000331 -0.000001136 -0.000002003 27 6 -0.000000150 0.000001327 -0.000001022 28 6 0.000000200 -0.000000345 -0.000001862 29 6 -0.000000447 0.000002105 -0.000001005 30 6 -0.000000278 0.000001238 -0.000001295 31 6 -0.000000163 0.000002155 -0.000001152 32 1 0.000000465 -0.000001456 -0.000001914 33 1 0.000000230 -0.000001499 0.000001609 34 1 0.000000464 -0.000002537 0.000001024 35 1 -0.000000267 0.000001981 -0.000002411 36 1 -0.000000158 0.000001491 -0.000002717 37 1 0.000000103 0.000000628 -0.000004031 38 1 -0.000000449 0.000001526 0.000001851 39 1 -0.000000662 0.000002915 0.000000780 40 1 0.000000290 -0.000001597 0.000000034 41 1 -0.000000766 0.000003481 0.000000954 42 1 0.000000445 -0.000003171 0.000003504 43 1 0.000000846 -0.000003757 -0.000002055 44 1 -0.000000602 0.000001071 0.000006243 45 1 0.000000642 -0.000002382 -0.000002378 46 1 -0.000000342 0.000001948 -0.000000769 47 1 0.000000321 -0.000000984 -0.000002153 48 1 -0.000000643 0.000003373 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000058 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= -2.73D-12 DEPred=-2.58D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.66861005D-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= 1.55663585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 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2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.084524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550707 2.613050 2 9 0 -3.555460 -0.924287 1.740453 3 9 0 -6.938798 -0.986702 -1.491137 4 8 0 -0.783503 0.306812 -1.221866 5 7 0 -2.203782 2.004649 0.784487 6 7 0 1.569205 -1.036960 0.238668 7 7 0 -1.994659 2.742609 -0.325302 8 7 0 -3.829733 3.466282 0.764797 9 7 0 8.696815 0.780410 -1.731150 10 6 0 -1.506663 -0.179499 -0.116713 11 6 0 -0.867567 -1.537871 0.290950 12 6 0 -1.387736 0.834060 1.046908 13 6 0 -2.976275 -0.397512 -0.489787 14 6 0 -0.783455 -2.491130 -0.903806 15 6 0 0.498720 -1.349546 0.899593 16 6 0 -3.934629 -0.764330 0.453198 17 6 0 -3.420325 -0.237586 -1.803040 18 6 0 2.669098 -0.932664 1.066650 19 6 0 -5.270064 -0.968423 0.152989 20 6 0 -4.752097 -0.433361 -2.158061 21 6 0 -3.306617 2.438573 1.412922 22 6 0 2.416192 -1.173743 2.389664 23 6 0 -5.651863 -0.795510 -1.168833 24 6 0 3.973883 -0.574165 0.479466 25 6 0 -2.993493 3.608020 -0.292588 26 6 0 5.158063 -0.666376 1.223132 27 6 0 4.034255 -0.132017 -0.848412 28 6 0 6.375315 -0.316841 0.660580 29 6 0 5.247064 0.218526 -1.422336 30 6 0 6.420956 0.127789 -0.666390 31 6 0 7.681615 0.489275 -1.256098 32 1 0 -1.519498 -1.969445 1.057607 33 1 0 -0.343404 1.144269 1.131739 34 1 0 -1.718786 0.407355 1.993568 35 1 0 -0.125091 -2.073241 -1.666097 36 1 0 -1.773499 -2.650970 -1.336802 37 1 0 -0.383537 -3.455385 -0.583215 38 1 0 -1.026486 1.241692 -1.341718 39 1 0 -2.695108 0.039265 -2.559140 40 1 0 -5.980301 -1.248889 0.920515 41 1 0 -5.093699 -0.310227 -3.178587 42 1 0 -3.674682 1.985507 2.322988 43 1 0 3.095484 -1.143399 3.228635 44 1 0 -3.115049 4.364804 -1.054160 45 1 0 5.135333 -1.024920 2.246402 46 1 0 3.117390 -0.064855 -1.421921 47 1 0 7.289526 -0.391395 1.238448 48 1 0 5.290729 0.562873 -2.449475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531294 4.239657 6.295502 0.000000 5 N 4.975465 3.364457 6.045413 2.987524 0.000000 6 N 2.561246 5.341371 8.682215 3.078005 4.876960 7 N 5.885795 4.488827 6.301702 2.864233 1.349055 8 N 7.044985 4.506021 5.880866 4.817531 2.186430 9 N 9.345261 12.848201 15.736985 9.505792 11.253897 10 C 3.802588 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114854 6.351336 2.387160 3.818180 12 C 3.569776 2.876076 6.369547 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138975 6.363687 2.815962 5.007963 15 C 1.744572 4.162244 7.820737 2.981310 4.308990 16 C 5.225167 1.351436 3.585376 3.725961 3.282199 17 C 6.219566 3.611948 3.610832 2.754445 3.633578 18 C 2.535022 6.260927 9.942679 4.323663 5.696700 19 C 6.536534 2.337062 2.342681 4.862682 4.317410 20 C 7.373675 4.107476 2.352155 4.144159 4.593081 21 C 5.820160 3.387923 5.775708 4.225236 1.341441 22 C 1.715290 6.012016 10.129731 5.047102 5.832918 23 C 7.480437 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642230 11.096850 5.128682 6.701259 25 C 7.009102 4.999086 6.173606 4.079901 2.086752 26 C 4.698521 8.732676 12.401771 6.498255 7.843694 27 C 4.972872 8.058144 11.025038 4.852095 6.792997 28 C 6.073786 10.007768 13.503489 7.428407 8.888508 29 C 6.290301 9.423040 12.245511 6.034543 7.973419 30 C 6.755978 10.316425 13.431505 7.228058 8.945040 31 C 8.189679 11.715346 14.696606 8.467153 10.206930 32 H 2.789426 2.388258 6.068830 3.304396 4.041814 33 H 3.266476 3.868690 7.410785 2.536628 2.078904 34 H 3.217346 2.282698 6.429237 3.350206 2.061176 35 H 4.400417 4.969115 6.902013 2.509083 5.191869 36 H 4.818658 3.953014 5.428989 3.121182 5.134179 37 H 3.891862 4.676216 7.063298 3.836923 5.915731 38 H 5.159594 4.537285 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494680 2.348215 3.909472 40 H 6.953989 2.580216 2.608357 5.832385 4.986593 41 H 8.325988 5.190396 2.590270 4.773603 5.423673 42 H 5.677673 2.969926 5.834041 4.872671 2.128590 43 H 2.451437 6.818926 11.089978 6.079195 6.630708 44 H 7.964972 5.998191 6.591708 4.683111 3.127517 45 H 4.424201 8.706090 12.639434 6.988205 8.073295 46 H 4.904727 7.434121 10.098589 3.923661 6.120944 47 H 6.774717 10.869669 14.500008 8.468438 9.801531 48 H 7.116439 9.900617 12.364503 6.202329 8.288844 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960577 13.052129 0.000000 10 C 3.212864 2.969909 4.411965 10.374912 0.000000 11 C 2.488272 4.469072 5.834424 10.046925 1.555573 12 C 3.591305 2.427730 3.601601 10.460337 1.547727 13 C 4.647680 3.294083 4.151057 11.797861 1.531821 14 C 2.992468 5.403120 6.895999 10.062951 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514756 4.082667 4.243369 12.911660 2.561610 17 C 5.450044 3.619088 4.525488 12.160040 2.551309 18 C 1.380652 6.098835 7.853448 6.862629 4.405064 19 C 6.840149 4.972806 4.702709 14.201482 3.854650 20 C 6.787304 4.587947 4.959947 13.510319 3.842446 21 C 6.101790 2.198885 1.322838 12.518669 3.526176 22 C 2.315789 6.493416 7.948686 7.761832 4.760172 23 C 7.360923 5.158001 5.022147 14.445909 4.320777 24 C 2.460618 6.875473 8.792215 5.387743 5.526986 25 C 6.532709 1.321998 1.355526 12.113140 4.072701 26 C 3.739840 8.073428 9.903000 4.831536 6.815482 27 C 2.842030 6.699620 8.797301 4.832310 5.589222 28 C 4.878041 8.965972 10.884204 3.509087 7.921403 29 C 4.226325 7.747065 9.885328 3.508827 6.890276 30 C 5.071021 8.819081 10.875222 2.595990 7.952591 31 C 6.474973 9.978685 12.060585 1.158044 9.282774 32 H 3.328704 4.933727 5.913548 10.941294 2.140817 33 H 3.035360 2.721084 4.204864 9.489683 2.159668 34 H 3.997075 3.302525 3.914461 11.067856 2.200609 35 H 2.751844 5.337174 7.093654 9.272194 2.809909 36 H 4.032469 5.492061 6.787163 11.025305 2.769113 37 H 3.215193 6.409162 7.848750 10.085261 3.494348 38 H 3.798353 2.055045 4.152638 9.742023 1.936748 39 H 5.212519 3.576133 4.907176 11.445994 2.725015 40 H 7.583196 5.776630 5.184788 15.052146 4.715175 41 H 7.523301 5.202412 5.604454 13.909092 4.717944 42 H 6.401410 3.226317 2.155155 13.074487 3.916593 43 H 3.358685 7.324007 8.676306 7.724986 5.770634 44 H 7.265858 2.101910 2.150981 12.362295 4.910845 45 H 4.092482 8.464320 10.135998 5.635981 7.100363 46 H 2.469700 5.934430 8.094021 5.651556 4.806097 47 H 5.842807 9.922872 11.778962 3.488853 8.902489 48 H 4.861617 7.895583 10.096740 3.487798 7.224779 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530757 3.902221 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840988 4.494033 17 C 3.548537 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424885 5.880402 4.269852 2.216357 19 C 4.441316 4.372700 2.449605 4.854391 5.829369 20 C 4.723046 4.816337 2.436794 4.643026 6.144894 21 C 4.797905 2.527950 3.431152 6.002961 5.393880 22 C 3.914111 4.506011 6.162181 4.777048 2.434731 23 C 5.056833 5.074228 2.788956 5.162051 6.512682 24 C 4.940031 5.572437 7.019641 5.312294 3.585314 25 C 5.598238 3.473839 4.010420 6.515941 6.180155 26 C 6.159276 6.717875 8.317081 6.569264 4.720262 27 C 5.225172 5.824391 7.024716 5.364588 4.127699 28 C 7.354378 7.857404 9.422425 7.643483 5.971430 29 C 6.588549 7.106097 8.298943 6.631611 5.513344 30 C 7.537471 8.025576 9.413558 7.669330 6.301404 31 C 8.921389 9.363538 10.722138 8.981332 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033285 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722436 38 H 3.227511 2.449939 2.685974 3.766270 3.750232 39 H 3.735006 3.917205 2.133553 3.577352 4.908377 40 H 5.159449 5.044433 3.426071 5.646106 6.479837 41 H 5.604015 5.735709 3.423558 5.339398 6.999064 42 H 4.941990 2.860827 3.752100 6.229901 5.528645 43 H 4.948876 5.363724 7.158860 5.825772 3.494297 44 H 6.457713 4.456933 4.797648 7.243118 7.037775 45 H 6.334171 6.888035 8.583622 6.863354 4.839158 46 H 4.580783 5.215297 6.173515 4.622969 3.727906 47 H 8.291581 8.765461 10.410260 8.612268 6.866434 48 H 7.060288 7.543218 8.550209 6.972212 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767521 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402066 4.185351 6.869812 4.129186 4.805136 22 C 6.652101 7.247075 1.368373 8.007709 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745802 1.475049 9.258109 9.116968 25 C 4.534245 4.153593 7.384462 5.130803 4.785962 26 C 9.125757 9.106609 2.508055 10.487243 10.473683 27 C 8.099204 7.516197 2.484381 9.395356 8.888530 28 C 10.321734 10.101004 3.778912 11.674633 11.479443 29 C 9.422691 8.687727 3.763801 10.700489 10.047361 30 C 10.454065 9.913439 4.266664 11.770854 11.286145 31 C 11.808062 11.139145 5.704594 13.109401 12.500479 32 H 2.765948 3.846529 4.315013 3.985865 4.811421 33 H 4.123113 4.471006 3.659653 5.449165 5.722611 34 H 2.942031 4.210157 4.680636 4.229902 5.209971 35 H 4.551619 3.774513 4.071403 5.567803 4.933601 36 H 3.381418 2.958688 5.335338 4.156489 3.803196 37 H 4.574515 4.589585 4.290077 5.532190 5.540495 38 H 3.962720 2.851587 4.917865 5.012655 4.165621 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153592 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335460 4.693714 7.094903 3.997480 5.204954 43 H 7.567644 8.282151 2.213683 8.914741 9.544903 44 H 5.408498 4.672901 8.125107 5.877466 5.188536 45 H 9.249200 9.498272 2.735441 10.614041 10.840226 46 H 7.330505 6.551092 2.673395 8.581734 7.912428 47 H 11.257769 11.134416 4.655195 12.619607 12.511543 48 H 9.761875 8.771607 4.633866 10.983990 10.096324 21 22 23 24 25 21 C 0.000000 22 C 6.837646 0.000000 23 C 4.756567 8.826068 0.000000 24 C 7.934331 2.536681 9.768361 0.000000 25 C 2.091511 7.702236 5.217836 8.162786 0.000000 26 C 9.018178 3.022594 11.072158 1.401365 9.328222 27 C 8.099998 3.766756 9.714102 1.400857 7.980355 28 C 10.094461 4.404392 12.174929 2.421961 10.202335 29 C 9.280773 4.948089 10.948933 2.422024 8.981747 30 C 10.212195 5.203036 12.118493 2.791754 10.044082 31 C 11.474522 6.616788 13.395519 4.229700 11.163013 32 H 4.769765 4.230505 4.838554 5.697218 5.924846 33 H 3.245754 3.817188 6.102058 4.692275 3.888669 34 H 2.642764 4.444638 5.188137 5.971798 4.134688 35 H 6.321307 4.869950 5.694302 4.863360 6.510836 36 H 5.984553 5.798471 4.302633 6.375293 6.461712 37 H 6.875151 4.677860 5.930696 5.330838 7.535783 38 H 3.770883 5.622238 5.057094 5.622965 3.251046 39 H 4.680587 7.217162 3.372270 7.354241 4.238195 40 H 4.581312 8.524385 2.163054 9.986769 5.829425 41 H 5.641942 9.388799 2.141532 9.781210 5.300237 42 H 1.081185 6.861782 4.882225 8.273514 3.152428 43 H 7.557396 1.079922 9.796675 2.941690 8.488265 44 H 3.135850 8.551611 5.751297 8.774872 1.080504 45 H 9.162805 2.726976 11.317246 2.161991 9.694763 46 H 7.454619 4.031065 8.803278 2.146684 7.218607 47 H 10.968930 5.068210 13.169581 3.406310 11.139115 48 H 9.609928 5.890337 11.100702 3.406705 9.085892 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152497 8.075692 7.531513 8.391743 33 H 5.792489 4.971298 6.891881 6.215596 7.072698 34 H 7.002679 6.439352 8.235035 7.760613 8.567901 35 H 6.183739 4.662308 7.124160 5.845654 6.978157 36 H 7.651041 6.349303 8.708667 7.584829 8.678712 37 H 6.461485 5.534617 7.555102 6.775353 7.690719 38 H 6.961883 5.267022 7.824633 6.356948 7.560504 39 H 8.745044 6.945520 9.631510 8.025120 9.310905 40 H 11.157690 10.230729 12.393447 11.562697 12.577944 41 H 11.162464 9.422368 12.094525 10.502160 11.793653 42 H 9.287601 8.600546 10.443507 9.836016 10.691557 43 H 2.916132 4.304241 4.246810 5.302421 5.276921 44 H 9.947020 8.448448 10.720315 9.340884 10.442129 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398316 3.329250 0.000000 34 H 9.946586 2.562209 1.782545 0.000000 35 H 8.226740 3.061651 4.269417 4.699613 0.000000 36 H 9.963274 2.502437 4.747916 4.521914 1.777485 37 H 9.003321 2.488117 4.909124 4.831507 1.774753 38 H 8.740965 4.038715 2.567894 3.507069 3.450582 39 H 10.467894 4.300911 4.513771 4.670743 3.444589 40 H 13.942984 4.520703 6.127514 4.696285 6.453959 41 H 12.943871 5.785608 6.577216 6.217407 5.484789 42 H 12.000585 4.678424 3.636505 2.534681 6.707147 43 H 6.618992 5.166602 4.632100 5.206479 5.932547 44 H 11.472944 6.864987 4.778286 5.186482 7.124797 45 H 4.587357 6.825843 5.997034 7.006731 6.639178 46 H 4.600729 5.592517 4.467690 5.939456 3.821900 47 H 2.674336 8.951081 7.786609 9.075125 8.138891 48 H 2.673181 8.067928 6.701237 8.300489 6.074034 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095293 4.632518 2.390031 0.000000 40 H 4.975790 6.201097 5.988404 4.955788 0.000000 41 H 4.460378 6.230057 4.724909 2.501819 4.297649 42 H 6.205278 6.991492 4.582169 5.346269 4.212378 43 H 6.842733 5.655004 6.600562 8.272121 9.365277 44 H 7.148477 8.296885 3.768105 4.599087 6.604737 45 H 7.950809 6.661217 7.481988 9.248866 11.196672 46 H 5.533176 4.945261 4.345710 5.923617 9.468734 47 H 9.688964 8.460637 8.858910 10.691121 13.301304 48 H 7.840290 7.199071 6.449428 8.003736 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127914 0.000000 43 H 10.431174 7.513015 0.000000 44 H 5.503104 4.168857 9.340950 0.000000 45 H 11.600620 9.310472 2.267113 10.392865 0.000000 46 H 8.400480 8.022503 4.774034 7.655091 4.295394 47 H 13.147663 11.271191 4.702802 11.667591 2.461275 48 H 10.446543 10.255676 6.322294 9.330525 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733493193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000003178 -0.000001919 2 9 0.000000538 -0.000002427 -0.000000117 3 9 -0.000000194 0.000001288 0.000000652 4 8 -0.000000305 0.000001508 0.000000741 5 7 -0.000000047 -0.000001120 0.000002888 6 7 0.000000205 -0.000000123 -0.000001406 7 7 -0.000000348 0.000000073 0.000003440 8 7 -0.000000015 -0.000001360 0.000005458 9 7 -0.000000439 0.000002753 -0.000001046 10 6 0.000000189 0.000000028 0.000000248 11 6 0.000000200 -0.000000469 -0.000001557 12 6 0.000000243 -0.000001526 0.000001451 13 6 0.000000012 0.000000465 0.000000500 14 6 -0.000000043 0.000000994 -0.000002774 15 6 0.000000397 -0.000001093 -0.000001702 16 6 0.000000045 -0.000000987 0.000000357 17 6 -0.000000688 0.000001945 0.000000309 18 6 0.000000363 -0.000001196 -0.000001961 19 6 -0.000000008 -0.000000596 0.000000094 20 6 -0.000000521 0.000002246 0.000000850 21 6 0.000000035 -0.000001806 0.000004241 22 6 0.000000710 -0.000002674 -0.000001954 23 6 -0.000000208 0.000000997 0.000000415 24 6 0.000000192 -0.000000319 -0.000001542 25 6 -0.000000119 0.000000084 0.000005399 26 6 0.000000156 -0.000001168 -0.000002032 27 6 -0.000000233 0.000001311 -0.000000903 28 6 0.000000167 -0.000000479 -0.000001612 29 6 -0.000000596 0.000002179 -0.000000993 30 6 -0.000000267 0.000001268 -0.000001295 31 6 -0.000000118 0.000002169 -0.000001404 32 1 0.000000330 -0.000001417 -0.000001919 33 1 0.000000146 -0.000001367 0.000001556 34 1 0.000000443 -0.000002664 0.000001088 35 1 -0.000000254 0.000002022 -0.000002387 36 1 -0.000000140 0.000001472 -0.000002694 37 1 0.000000112 0.000000693 -0.000004012 38 1 -0.000000429 0.000001555 0.000001918 39 1 -0.000000610 0.000002879 0.000000844 40 1 0.000000354 -0.000001595 0.000000071 41 1 -0.000000736 0.000003469 0.000001040 42 1 0.000000455 -0.000003099 0.000003416 43 1 0.000000922 -0.000003717 -0.000002016 44 1 -0.000000614 0.000001007 0.000006174 45 1 0.000000656 -0.000002422 -0.000002481 46 1 -0.000000323 0.000002001 -0.000000720 47 1 0.000000412 -0.000001030 -0.000002195 48 1 -0.000000620 0.000003426 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000108 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= 2.59D-11 DEPred=-2.08D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.65426481D-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: 0.19151 0.80849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 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0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.739808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550698 2.613052 2 9 0 -3.555458 -0.924276 1.740456 3 9 0 -6.938800 -0.986717 -1.491130 4 8 0 -0.783505 0.306807 -1.221874 5 7 0 -2.203783 2.004652 0.784476 6 7 0 1.569205 -1.036958 0.238668 7 7 0 -1.994670 2.742602 -0.325321 8 7 0 -3.829725 3.466294 0.764798 9 7 0 8.696819 0.780408 -1.731141 10 6 0 -1.506664 -0.179499 -0.116717 11 6 0 -0.867567 -1.537869 0.290950 12 6 0 -1.387735 0.834064 1.046899 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783454 -2.491132 -0.903802 15 6 0 0.498720 -1.349542 0.899594 16 6 0 -3.934629 -0.764328 0.453201 17 6 0 -3.420328 -0.237598 -1.803042 18 6 0 2.669098 -0.932661 1.066651 19 6 0 -5.270064 -0.968425 0.152994 20 6 0 -4.752100 -0.433378 -2.158059 21 6 0 -3.306606 2.438587 1.412923 22 6 0 2.416191 -1.173735 2.389665 23 6 0 -5.651865 -0.795521 -1.168829 24 6 0 3.973883 -0.574162 0.479469 25 6 0 -2.993499 3.608019 -0.292600 26 6 0 5.158067 -0.666416 1.223122 27 6 0 4.034250 -0.131974 -0.848396 28 6 0 6.375320 -0.316881 0.660572 29 6 0 5.247060 0.218569 -1.422319 30 6 0 6.420957 0.127790 -0.666385 31 6 0 7.681617 0.489275 -1.256092 32 1 0 -1.519498 -1.969441 1.057608 33 1 0 -0.343403 1.144275 1.131725 34 1 0 -1.718781 0.407363 1.993562 35 1 0 -0.125091 -2.073245 -1.666094 36 1 0 -1.773498 -2.650974 -1.336799 37 1 0 -0.383535 -3.455386 -0.583208 38 1 0 -1.026492 1.241686 -1.341730 39 1 0 -2.695112 0.039248 -2.559144 40 1 0 -5.980299 -1.248887 0.920523 41 1 0 -5.093703 -0.310251 -3.178587 42 1 0 -3.674660 1.985531 2.322998 43 1 0 3.095482 -1.143386 3.228637 44 1 0 -3.115062 4.364797 -1.054177 45 1 0 5.135339 -1.024996 2.246379 46 1 0 3.117382 -0.064779 -1.421896 47 1 0 7.289535 -0.391470 1.238429 48 1 0 5.290723 0.562949 -2.449447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531296 4.239657 6.295502 0.000000 5 N 4.975465 3.364453 6.045416 2.987524 0.000000 6 N 2.561247 5.341370 8.682215 3.078008 4.876959 7 N 5.885799 4.488818 6.301694 2.864231 1.349055 8 N 7.044981 4.506022 5.880889 4.817538 2.186430 9 N 9.345260 12.848199 15.736991 9.505798 11.253898 10 C 3.802588 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351334 2.387160 3.818180 12 C 3.569776 2.876075 6.369549 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138979 6.363686 2.815961 5.007963 15 C 1.744572 4.162242 7.820735 2.981312 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754445 3.633582 18 C 2.535022 6.260925 9.942678 4.323667 5.696700 19 C 6.536530 2.337062 2.342681 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593085 21 C 5.820155 3.387927 5.775730 4.225243 1.341441 22 C 1.715290 6.012012 10.129728 5.047106 5.832918 23 C 7.480433 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642228 11.096851 5.128686 6.701259 25 C 7.009103 4.999081 6.173611 4.079905 2.086752 26 C 4.698521 8.732677 12.401771 6.498265 7.843714 27 C 4.972871 8.058137 11.025041 4.852091 6.792974 28 C 6.073786 10.007769 13.503492 7.428417 8.888525 29 C 6.290300 9.423034 12.245515 6.034541 7.973399 30 C 6.755977 10.316423 13.431508 7.228063 8.945040 31 C 8.189678 11.715344 14.696611 8.467158 10.206929 32 H 2.789426 2.388259 6.068825 3.304396 4.041814 33 H 3.266479 3.868689 7.410787 2.536626 2.078904 34 H 3.217342 2.282698 6.429240 3.350206 2.061176 35 H 4.400417 4.969119 6.902013 2.509082 5.191869 36 H 4.818658 3.953020 5.428988 3.121180 5.134180 37 H 3.891862 4.676220 7.063296 3.836922 5.915731 38 H 5.159598 4.537283 6.320086 0.973348 2.547329 39 H 6.418896 4.489447 4.494679 2.348216 3.909477 40 H 6.953984 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773603 5.423678 42 H 5.677664 2.969939 5.834075 4.872679 2.128590 43 H 2.451438 6.818922 11.089975 6.079198 6.630707 44 H 7.964974 5.998185 6.591708 4.683114 3.127517 45 H 4.424201 8.706094 12.639433 6.988219 8.073329 46 H 4.904725 7.434111 10.098591 3.923647 6.120900 47 H 6.774718 10.869673 14.500011 8.468451 9.801559 48 H 7.116437 9.900609 12.364508 6.202322 8.288810 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960587 13.052126 0.000000 10 C 3.212865 2.969906 4.411971 10.374914 0.000000 11 C 2.488273 4.469070 5.834429 10.046926 1.555573 12 C 3.591303 2.427730 3.601601 10.460335 1.547727 13 C 4.647681 3.294075 4.151069 11.797865 1.531821 14 C 2.992468 5.403115 6.896007 10.062953 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514756 4.082657 4.243378 12.911662 2.561610 17 C 5.450045 3.619081 4.525508 12.160047 2.551309 18 C 1.380651 6.098842 7.853446 6.862628 4.405065 19 C 6.840148 4.972796 4.702723 14.201485 3.854650 20 C 6.787305 4.587940 4.959970 13.510327 3.842446 21 C 6.101788 2.198885 1.322839 12.518662 3.526183 22 C 2.315790 6.493423 7.948681 7.761830 4.760173 23 C 7.360923 5.157993 5.022168 14.445915 4.320777 24 C 2.460619 6.875481 8.792213 5.387743 5.526987 25 C 6.532712 1.321998 1.355526 12.113147 4.072703 26 C 3.739837 8.073458 9.903018 4.831535 6.815489 27 C 2.842034 6.699603 8.797274 4.832310 5.589216 28 C 4.878039 8.966001 10.884220 3.509087 7.921409 29 C 4.226328 7.747051 9.885303 3.508827 6.890271 30 C 5.071021 8.819090 10.875218 2.595990 7.952592 31 C 6.474973 9.978695 12.060582 1.158044 9.282776 32 H 3.328705 4.933724 5.913552 10.941295 2.140817 33 H 3.035358 2.721088 4.204861 9.489679 2.159667 34 H 3.997070 3.302526 3.914461 11.067850 2.200609 35 H 2.751844 5.337170 7.093662 9.272198 2.809909 36 H 4.032469 5.492055 6.787175 11.025308 2.769113 37 H 3.215193 6.409159 7.848758 10.085262 3.494348 38 H 3.798357 2.055043 4.152644 9.742032 1.936747 39 H 5.212520 3.576130 4.907197 11.446003 2.725015 40 H 7.583195 5.776621 5.184800 15.052148 4.715175 41 H 7.523302 5.202407 5.604481 13.909102 4.717944 42 H 6.401405 3.226317 2.155155 13.074474 3.916602 43 H 3.358685 7.324013 8.676298 7.724982 5.770634 44 H 7.265863 2.101910 2.150981 12.362307 4.910846 45 H 4.092477 8.464365 10.136032 5.635982 7.100373 46 H 2.469708 5.934386 8.093973 5.651556 4.806084 47 H 5.842804 9.922912 11.778990 3.488853 8.902498 48 H 4.861622 7.895553 10.096700 3.487798 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840991 4.494032 17 C 3.548535 3.660883 1.395490 3.583316 4.888721 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441315 4.372701 2.449605 4.854392 5.829367 20 C 4.723044 4.816339 2.436794 4.643023 6.144893 21 C 4.797910 2.527950 3.431166 6.002970 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512680 24 C 4.940031 5.572435 7.019643 5.312294 3.585314 25 C 5.598240 3.473840 4.010422 6.515943 6.180156 26 C 6.159272 6.717888 8.317086 6.569252 4.720259 27 C 5.225176 5.824371 7.024714 5.364604 4.127701 28 C 7.354376 7.857414 9.422431 7.643473 5.971428 29 C 6.588553 7.106080 8.298942 6.631624 5.513346 30 C 7.537472 8.025574 9.413561 7.669332 6.301404 31 C 8.921390 9.363535 10.722141 8.981334 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189654 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685972 3.766269 3.750235 39 H 3.735004 3.917207 2.133553 3.577347 4.908377 40 H 5.159448 5.044433 3.426071 5.646108 6.479835 41 H 5.604013 5.735712 3.423558 5.339394 6.999062 42 H 4.941998 2.860827 3.752121 6.229914 5.528643 43 H 4.948876 5.363723 7.158859 5.825772 3.494298 44 H 6.457714 4.456933 4.797647 7.243119 7.037777 45 H 6.334163 6.888059 8.583627 6.863331 4.839153 46 H 4.580791 5.215261 6.173509 4.623000 3.727911 47 H 8.291578 8.765480 10.410267 8.612252 6.866432 48 H 7.060294 7.543192 8.550207 6.972235 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185371 6.869807 4.129203 4.805159 22 C 6.652098 7.247075 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258109 9.116971 25 C 4.534244 4.153600 7.384466 5.130803 4.785970 26 C 9.125759 9.106614 2.508055 10.487244 10.473686 27 C 8.099201 7.516199 2.484381 9.395355 8.888533 28 C 10.321737 10.101010 3.778912 11.674636 11.479448 29 C 9.422689 8.687730 3.763800 10.700489 10.047365 30 C 10.454066 9.913445 4.266663 11.770855 11.286151 31 C 11.808063 11.139151 5.704593 13.109403 12.500486 32 H 2.765946 3.846525 4.315012 3.985863 4.811416 33 H 4.123113 4.471007 3.659652 5.449165 5.722612 34 H 2.942032 4.210159 4.680631 4.229904 5.209974 35 H 4.551621 3.774513 4.071403 5.567806 4.933600 36 H 3.381422 2.958685 5.335338 4.156492 3.803192 37 H 4.574517 4.589582 4.290075 5.532191 5.540492 38 H 3.962718 2.851586 4.917872 5.012653 4.165620 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335483 4.693740 7.094893 3.997509 5.204985 43 H 7.567641 8.282151 2.213682 8.914738 9.544902 44 H 5.408494 4.672904 8.125114 5.877461 5.188539 45 H 9.249203 9.498276 2.735440 10.614041 10.840228 46 H 7.330498 6.551091 2.673395 8.581730 7.912430 47 H 11.257773 11.134424 4.655195 12.619610 12.511549 48 H 9.761872 8.771609 4.633866 10.983989 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756589 8.826066 0.000000 24 C 7.934325 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217840 8.162791 0.000000 26 C 9.018190 3.022595 11.072160 1.401365 9.328250 27 C 8.099970 3.766752 9.714103 1.400856 7.980333 28 C 10.094471 4.404392 12.174933 2.421961 10.202361 29 C 9.280748 4.948086 10.948936 2.422024 8.981729 30 C 10.212188 5.203034 12.118497 2.791753 10.044087 31 C 11.474515 6.616786 13.395523 4.229700 11.163019 32 H 4.769771 4.230505 4.838549 5.697218 5.924846 33 H 3.245749 3.817190 6.102059 4.692273 3.888670 34 H 2.642764 4.444633 5.188140 5.971792 4.134688 35 H 6.321315 4.869950 5.694303 4.863360 6.510839 36 H 5.984565 5.798470 4.302633 6.375293 6.461714 37 H 6.875158 4.677859 5.930694 5.330837 7.535785 38 H 3.770889 5.622245 5.057093 5.622972 3.251050 39 H 4.680606 7.217164 3.372270 7.354246 4.238205 40 H 4.581327 8.524381 2.163054 9.986768 5.829423 41 H 5.641967 9.388798 2.141532 9.781213 5.300247 42 H 1.081185 6.861769 4.882258 8.273503 3.152428 43 H 7.557386 1.079922 9.796672 2.941688 8.488266 44 H 3.135850 8.551616 5.751296 8.774881 1.080504 45 H 9.162833 2.726981 11.317247 2.161991 9.694806 46 H 7.454573 4.031060 8.803279 2.146684 7.218561 47 H 10.968951 5.068212 13.169585 3.406310 11.139154 48 H 9.609890 5.890333 11.100705 3.406705 9.085856 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152501 8.075689 7.531517 8.391743 33 H 5.792506 4.971271 6.891894 6.215573 7.072694 34 H 7.002687 6.439331 8.235039 7.760595 8.567894 35 H 6.183728 4.662326 7.124151 5.845669 6.978160 36 H 7.651030 6.349318 8.708658 7.584842 8.678714 37 H 6.461465 5.534638 7.555086 6.775371 7.690720 38 H 6.961903 5.267014 7.824651 6.356942 7.560512 39 H 8.745051 6.945523 9.631518 8.025125 9.310912 40 H 11.157690 10.230727 12.393448 11.562696 12.577944 41 H 11.162467 9.422373 12.094531 10.502167 11.793660 42 H 9.287606 8.600516 10.443509 9.835987 10.691543 43 H 2.916135 4.304234 4.246811 5.302414 5.276918 44 H 9.947053 8.448429 10.720347 9.340868 10.442139 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398311 3.329252 0.000000 34 H 9.946579 2.562210 1.782545 0.000000 35 H 8.226743 3.061651 4.269414 4.699612 0.000000 36 H 9.963277 2.502437 4.747915 4.521916 1.777485 37 H 9.003321 2.488117 4.909123 4.831507 1.774753 38 H 8.740973 4.038715 2.567894 3.507069 3.450581 39 H 10.467902 4.300906 4.513772 4.670745 3.444586 40 H 13.942984 4.520701 6.127514 4.696287 6.453962 41 H 12.943880 5.785603 6.577217 6.217410 5.484787 42 H 12.000571 4.678433 3.636498 2.534680 6.707158 43 H 6.618988 5.166602 4.632101 5.206473 5.932547 44 H 11.472956 6.864986 4.778287 5.186482 7.124799 45 H 4.587357 6.825835 5.997066 7.006749 6.639157 46 H 4.600729 5.592525 4.467642 5.939423 3.821936 47 H 2.674336 8.951076 7.786632 9.075138 8.138876 48 H 2.673181 8.067934 6.701202 8.300463 6.074060 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963691 4.801170 0.000000 39 H 3.095286 4.632513 2.390031 0.000000 40 H 4.975794 6.201098 5.988402 4.955787 0.000000 41 H 4.460373 6.230052 4.724908 2.501819 4.297649 42 H 6.205297 6.991503 4.582176 5.346292 4.212406 43 H 6.842733 5.655004 6.600567 8.272122 9.365273 44 H 7.148477 8.296886 3.768108 4.599094 6.604731 45 H 7.950786 6.661181 7.482014 9.248872 11.196671 46 H 5.533205 4.945304 4.345684 5.923617 9.468730 47 H 9.688949 8.460612 8.858935 10.691130 13.301306 48 H 7.840313 7.199102 6.449413 8.003740 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127947 0.000000 43 H 10.431173 7.512997 0.000000 44 H 5.503110 4.168857 9.340954 0.000000 45 H 11.600622 9.310491 2.267127 10.392914 0.000000 46 H 8.400484 8.022458 4.774026 7.655045 4.295394 47 H 13.147669 11.271202 4.702806 11.667637 2.461276 48 H 10.446551 10.255636 6.322286 9.330490 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730452652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3360 2940. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000764 -0.000003114 -0.000002002 2 9 0.000000500 -0.000002424 -0.000000182 3 9 -0.000000365 0.000001284 0.000000594 4 8 -0.000000288 0.000001516 0.000000699 5 7 -0.000000054 -0.000001204 0.000003004 6 7 0.000000068 -0.000000117 -0.000001536 7 7 -0.000000102 0.000000171 0.000004035 8 7 -0.000000067 -0.000001256 0.000005286 9 7 -0.000000553 0.000002744 -0.000001047 10 6 -0.000000122 0.000000005 0.000000301 11 6 0.000000142 -0.000000358 -0.000001560 12 6 0.000000182 -0.000001361 0.000001418 13 6 -0.000000250 0.000000354 0.000000360 14 6 -0.000000040 0.000000987 -0.000002767 15 6 0.000000412 -0.000001165 -0.000001678 16 6 0.000000277 -0.000000851 0.000000063 17 6 -0.000000331 0.000001910 0.000000784 18 6 0.000000246 -0.000001166 -0.000001664 19 6 0.000000144 -0.000000605 0.000000258 20 6 -0.000000513 0.000002268 0.000000694 21 6 0.000000297 -0.000002044 0.000003916 22 6 0.000000693 -0.000002808 -0.000001854 23 6 -0.000000213 0.000000956 0.000000558 24 6 0.000000199 -0.000000313 -0.000001593 25 6 -0.000000463 0.000000105 0.000005273 26 6 0.000000430 -0.000001095 -0.000001976 27 6 -0.000000222 0.000001319 -0.000001122 28 6 0.000000123 -0.000000367 -0.000001802 29 6 -0.000000369 0.000002093 -0.000000917 30 6 -0.000000210 0.000001271 -0.000001296 31 6 -0.000000220 0.000002119 -0.000001281 32 1 0.000000389 -0.000001433 -0.000001903 33 1 0.000000174 -0.000001418 0.000001588 34 1 0.000000472 -0.000002605 0.000001011 35 1 -0.000000257 0.000002005 -0.000002388 36 1 -0.000000111 0.000001475 -0.000002691 37 1 0.000000116 0.000000664 -0.000004025 38 1 -0.000000399 0.000001527 0.000001880 39 1 -0.000000660 0.000002903 0.000000828 40 1 0.000000315 -0.000001601 0.000000062 41 1 -0.000000779 0.000003488 0.000000966 42 1 0.000000386 -0.000003128 0.000003418 43 1 0.000000876 -0.000003732 -0.000002075 44 1 -0.000000590 0.000001029 0.000006206 45 1 0.000000626 -0.000002362 -0.000002404 46 1 -0.000000342 0.000001937 -0.000000744 47 1 0.000000337 -0.000000966 -0.000002167 48 1 -0.000000646 0.000003362 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000039 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= -5.32D-11 DEPred=-6.74D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.53892270D-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: 0.76534 0.23466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 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1.92505 A55 2.13964 0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 -0.00000 0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 -0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A73 2.07695 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 -0.00000 0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 -0.00000 0.00000 -0.00000 -3.12663 D87 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95707 -0.00000 -0.00001 -0.00000 -0.00001 -2.95708 D90 0.18459 -0.00000 -0.00001 -0.00000 -0.00001 0.18458 D91 0.19269 -0.00000 -0.00001 -0.00000 -0.00001 0.19267 D92 -2.94884 -0.00000 -0.00001 -0.00000 -0.00001 -2.94885 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 -0.00000 0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 -0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12436 0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.874120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550703 2.613050 2 9 0 -3.555455 -0.924283 1.740455 3 9 0 -6.938802 -0.986711 -1.491125 4 8 0 -0.783505 0.306807 -1.221875 5 7 0 -2.203781 2.004650 0.784476 6 7 0 1.569204 -1.036959 0.238667 7 7 0 -1.994669 2.742599 -0.325323 8 7 0 -3.829720 3.466295 0.764801 9 7 0 8.696818 0.780412 -1.731138 10 6 0 -1.506663 -0.179500 -0.116719 11 6 0 -0.867567 -1.537871 0.290947 12 6 0 -1.387733 0.834062 1.046898 13 6 0 -2.976277 -0.397514 -0.489788 14 6 0 -0.783454 -2.491133 -0.903806 15 6 0 0.498719 -1.349544 0.899592 16 6 0 -3.934627 -0.764330 0.453201 17 6 0 -3.420331 -0.237594 -1.803041 18 6 0 2.669097 -0.932662 1.066651 19 6 0 -5.270063 -0.968426 0.152996 20 6 0 -4.752103 -0.433371 -2.158057 21 6 0 -3.306601 2.438588 1.412926 22 6 0 2.416189 -1.173739 2.389664 23 6 0 -5.651867 -0.795518 -1.168826 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993497 3.608018 -0.292599 26 6 0 5.158064 -0.666403 1.223127 27 6 0 4.034252 -0.131987 -0.848400 28 6 0 6.375318 -0.316868 0.660578 29 6 0 5.247062 0.218557 -1.422322 30 6 0 6.420956 0.127791 -0.666383 31 6 0 7.681616 0.489278 -1.256089 32 1 0 -1.519499 -1.969443 1.057605 33 1 0 -0.343401 1.144272 1.131724 34 1 0 -1.718780 0.407360 1.993561 35 1 0 -0.125090 -2.073245 -1.666097 36 1 0 -1.773498 -2.650974 -1.336804 37 1 0 -0.383536 -3.455387 -0.583213 38 1 0 -1.026490 1.241687 -1.341730 39 1 0 -2.695116 0.039255 -2.559143 40 1 0 -5.980297 -1.248890 0.920525 41 1 0 -5.093708 -0.310241 -3.178583 42 1 0 -3.674654 1.985533 2.323002 43 1 0 3.095480 -1.143391 3.228636 44 1 0 -3.115060 4.364795 -1.054176 45 1 0 5.135335 -1.024972 2.246388 46 1 0 3.117385 -0.064803 -1.421903 47 1 0 7.289531 -0.391445 1.238439 48 1 0 5.290726 0.562927 -2.449453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445007 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531297 4.239656 6.295504 0.000000 5 N 4.975463 3.364456 6.045414 2.987523 0.000000 6 N 2.561247 5.341366 8.682216 3.078008 4.876956 7 N 5.885798 4.488820 6.301690 2.864228 1.349055 8 N 7.044979 4.506029 5.880889 4.817537 2.186429 9 N 9.345261 12.848196 15.736993 9.505798 11.253894 10 C 3.802588 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351335 2.387160 3.818179 12 C 3.569775 2.876076 6.369548 2.406329 1.450887 13 C 4.990076 2.363666 4.129338 2.416665 2.826817 14 C 3.953250 4.138976 6.363689 2.815961 5.007962 15 C 1.744572 4.162238 7.820735 2.981312 4.308988 16 C 5.225161 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260920 9.942679 4.323667 5.696697 19 C 6.536527 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144161 4.593081 21 C 5.820153 3.387935 5.775731 4.225243 1.341441 22 C 1.715290 6.012007 10.129727 5.047106 5.832916 23 C 7.480431 3.588236 1.340386 4.991881 4.852383 24 C 3.981069 7.642224 11.096852 5.128686 6.701255 25 C 7.009101 4.999085 6.173608 4.079903 2.086752 26 C 4.698521 8.732671 12.401772 6.498263 7.843704 27 C 4.972872 8.058136 11.025043 4.852093 6.792978 28 C 6.073786 10.007764 13.503492 7.428415 8.888516 29 C 6.290300 9.423032 12.245517 6.034543 7.973401 30 C 6.755978 10.316419 13.431510 7.228062 8.945036 31 C 8.189679 11.715341 14.696613 8.467157 10.206926 32 H 2.789426 2.388254 6.068824 3.304396 4.041813 33 H 3.266479 3.868690 7.410786 2.536625 2.078904 34 H 3.217340 2.282698 6.429238 3.350206 2.061176 35 H 4.400416 4.969116 6.902018 2.509083 5.191868 36 H 4.818658 3.953018 5.428992 3.121180 5.134179 37 H 3.891862 4.676216 7.063298 3.836922 5.915730 38 H 5.159598 4.537284 6.320088 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348217 3.909472 40 H 6.953980 2.580216 2.608357 5.832386 4.986593 41 H 8.325985 5.190396 2.590270 4.773605 5.423674 42 H 5.677661 2.969949 5.834078 4.872680 2.128590 43 H 2.451438 6.818917 11.089974 6.079199 6.630705 44 H 7.964973 5.998188 6.591703 4.683112 3.127517 45 H 4.424201 8.706086 12.639433 6.988216 8.073315 46 H 4.904726 7.434111 10.098594 3.923653 6.120910 47 H 6.774718 10.869667 14.500011 8.468448 9.801546 48 H 7.116438 9.900608 12.364511 6.202325 8.288817 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960584 13.052120 0.000000 10 C 3.212864 2.969903 4.411971 10.374913 0.000000 11 C 2.488273 4.469068 5.834429 10.046927 1.555573 12 C 3.591300 2.427730 3.601601 10.460332 1.547726 13 C 4.647681 3.294072 4.151070 11.797865 1.531821 14 C 2.992468 5.403113 6.896008 10.062954 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082657 4.243382 12.911661 2.561610 17 C 5.450047 3.619076 4.525506 12.160050 2.551310 18 C 1.380651 6.098840 7.853442 6.862629 4.405064 19 C 6.840147 4.972795 4.702727 14.201485 3.854650 20 C 6.787307 4.587934 4.959968 13.510330 3.842446 21 C 6.101785 2.198885 1.322839 12.518656 3.526184 22 C 2.315790 6.493422 7.948678 7.761831 4.760172 23 C 7.360923 5.157990 5.022169 14.445917 4.320777 24 C 2.460619 6.875479 8.792208 5.387743 5.526987 25 C 6.532709 1.321998 1.355525 12.113142 4.072702 26 C 3.739838 8.073449 9.903006 4.831536 6.815487 27 C 2.842033 6.699607 8.797278 4.832310 5.589218 28 C 4.878040 8.965992 10.884208 3.509087 7.921407 29 C 4.226327 7.747055 9.885306 3.508827 6.890272 30 C 5.071021 8.819087 10.875213 2.595990 7.952592 31 C 6.474973 9.978692 12.060576 1.158044 9.282775 32 H 3.328705 4.933722 5.913552 10.941295 2.140817 33 H 3.035355 2.721088 4.204859 9.489675 2.159667 34 H 3.997067 3.302526 3.914461 11.067847 2.200609 35 H 2.751845 5.337167 7.093663 9.272198 2.809909 36 H 4.032469 5.492052 6.787177 11.025309 2.769114 37 H 3.215194 6.409156 7.848758 10.085264 3.494348 38 H 3.798356 2.055040 4.152643 9.742030 1.936747 39 H 5.212524 3.576122 4.907192 11.446007 2.725016 40 H 7.583193 5.776621 5.184805 15.052146 4.715175 41 H 7.523305 5.202400 5.604477 13.909107 4.717944 42 H 6.401403 3.226317 2.155155 13.074467 3.916604 43 H 3.358685 7.324013 8.676295 7.724983 5.770634 44 H 7.265860 2.101910 2.150981 12.362304 4.910844 45 H 4.092478 8.464352 10.136015 5.635981 7.100369 46 H 2.469705 5.934399 8.093985 5.651557 4.806088 47 H 5.842805 9.922900 11.778974 3.488853 8.902494 48 H 4.861621 7.895561 10.096708 3.487799 7.224774 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840990 4.494030 17 C 3.548536 3.660881 1.395490 3.583320 4.888723 18 C 3.670965 4.424881 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854393 5.829366 20 C 4.723046 4.816338 2.436794 4.643027 6.144894 21 C 4.797910 2.527950 3.431168 6.002971 5.393878 22 C 3.914111 4.506008 6.162180 4.777048 2.434731 23 C 5.056831 5.074228 2.788956 5.162052 6.512680 24 C 4.940031 5.572432 7.019643 5.312294 3.585314 25 C 5.598238 3.473840 4.010420 6.515942 6.180155 26 C 6.159274 6.717881 8.317084 6.569256 4.720260 27 C 5.225175 5.824374 7.024715 5.364600 4.127700 28 C 7.354377 7.857407 9.422429 7.643477 5.971429 29 C 6.588552 7.106082 8.298944 6.631621 5.513346 30 C 7.537472 8.025571 9.413561 7.669332 6.301404 31 C 8.921390 9.363532 10.722141 8.981335 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189654 2.642380 34 H 2.721650 1.089879 2.897610 4.203669 3.033279 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685973 3.766269 3.750235 39 H 3.735006 3.917206 2.133553 3.577353 4.908380 40 H 5.159447 5.044433 3.426071 5.646108 6.479832 41 H 5.604015 5.735710 3.423558 5.339400 6.999065 42 H 4.941999 2.860827 3.752124 6.229917 5.528642 43 H 4.948876 5.363721 7.158858 5.825772 3.494297 44 H 6.457712 4.456933 4.797644 7.243117 7.037776 45 H 6.334166 6.888048 8.583625 6.863339 4.839154 46 H 4.580789 5.215269 6.173512 4.622991 3.727910 47 H 8.291579 8.765470 10.410265 8.612258 6.866432 48 H 7.060292 7.543196 8.550209 6.972229 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767524 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402084 4.185370 6.869803 4.129207 4.805158 22 C 6.652096 7.247076 1.368373 8.007703 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745807 1.475049 9.258108 9.116973 25 C 4.534245 4.153595 7.384464 5.130803 4.785964 26 C 9.125756 9.106615 2.508055 10.487242 10.473688 27 C 8.099201 7.516202 2.484381 9.395355 8.888536 28 C 10.321734 10.101012 3.778912 11.674633 11.479450 29 C 9.422689 8.687734 3.763801 10.700489 10.047369 30 C 10.454064 9.913447 4.266664 11.770854 11.286153 31 C 11.808062 11.139153 5.704594 13.109402 12.500489 32 H 2.765944 3.846526 4.315012 3.985860 4.811416 33 H 4.123113 4.471006 3.659649 5.449165 5.722611 34 H 2.942031 4.210158 4.680628 4.229903 5.209972 35 H 4.551622 3.774518 4.071403 5.567807 4.933606 36 H 3.381423 2.958689 5.335338 4.156493 3.803197 37 H 4.574515 4.589586 4.290076 5.532190 5.540496 38 H 3.962719 2.851588 4.917871 5.012655 4.165622 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335489 4.693741 7.094889 3.997515 5.204986 43 H 7.567638 8.282152 2.213683 8.914735 9.544902 44 H 5.408494 4.672898 8.125111 5.877461 5.188532 45 H 9.249199 9.498277 2.735441 10.614038 10.840229 46 H 7.330500 6.551095 2.673395 8.581732 7.912434 47 H 11.257769 11.134425 4.655195 12.619608 12.511551 48 H 9.761873 8.771613 4.633866 10.983991 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756590 8.826065 0.000000 24 C 7.934321 2.536680 9.768363 0.000000 25 C 2.091511 7.702236 5.217837 8.162788 0.000000 26 C 9.018179 3.022595 11.072159 1.401365 9.328239 27 C 8.099973 3.766754 9.714105 1.400856 7.980338 28 C 10.094459 4.404392 12.174933 2.421961 10.202351 29 C 9.280749 4.948087 10.948938 2.422024 8.981733 30 C 10.212183 5.203034 12.118498 2.791753 10.044084 31 C 11.474510 6.616787 13.395525 4.229700 11.163015 32 H 4.769772 4.230505 4.838549 5.697218 5.924845 33 H 3.245748 3.817188 6.102059 4.692270 3.888669 34 H 2.642764 4.444630 5.188138 5.971789 4.134688 35 H 6.321316 4.869950 5.694307 4.863360 6.510838 36 H 5.984568 5.798471 4.302636 6.375294 6.461713 37 H 6.875160 4.677860 5.930696 5.330838 7.535784 38 H 3.770889 5.622244 5.057094 5.622971 3.251048 39 H 4.680603 7.217166 3.372270 7.354249 4.238198 40 H 4.581332 8.524377 2.163054 9.986765 5.829425 41 H 5.641965 9.388800 2.141532 9.781217 5.300240 42 H 1.081185 6.861765 4.882261 8.273498 3.152428 43 H 7.557382 1.079922 9.796671 2.941689 8.488264 44 H 3.135850 8.551615 5.751292 8.774878 1.080504 45 H 9.162816 2.726979 11.317246 2.161991 9.694791 46 H 7.454583 4.031062 8.803281 2.146684 7.218574 47 H 10.968935 5.068211 13.169585 3.406310 11.139140 48 H 9.609896 5.890334 11.100708 3.406705 9.085865 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437947 32 H 6.805525 6.152500 8.075690 7.531516 8.391744 33 H 5.792497 4.971275 6.891886 6.215575 7.072691 34 H 7.002679 6.439333 8.235033 7.760596 8.567891 35 H 6.183732 4.662321 7.124155 5.845665 6.978160 36 H 7.651034 6.349314 8.708661 7.584839 8.678714 37 H 6.461472 5.534633 7.555092 6.775367 7.690721 38 H 6.961897 5.267017 7.824646 6.356945 7.560510 39 H 8.745053 6.945528 9.631521 8.025129 9.310916 40 H 11.157686 10.230727 12.393445 11.562696 12.577942 41 H 11.162470 9.422377 12.094534 10.502171 11.793664 42 H 9.287594 8.600518 10.443497 9.835988 10.691538 43 H 2.916134 4.304236 4.246811 5.302416 5.276919 44 H 9.947043 8.448435 10.720337 9.340873 10.442136 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398308 3.329253 0.000000 34 H 9.946576 2.562210 1.782545 0.000000 35 H 8.226743 3.061651 4.269413 4.699611 0.000000 36 H 9.963277 2.502437 4.747915 4.521916 1.777485 37 H 9.003323 2.488117 4.909123 4.831506 1.774753 38 H 8.740971 4.038715 2.567893 3.507068 3.450582 39 H 10.467905 4.300908 4.513771 4.670744 3.444593 40 H 13.942983 4.520698 6.127514 4.696286 6.453963 41 H 12.943884 5.785604 6.577216 6.217408 5.484794 42 H 12.000565 4.678435 3.636497 2.534680 6.707160 43 H 6.618989 5.166602 4.632100 5.206471 5.932547 44 H 11.472952 6.864984 4.778287 5.186482 7.124797 45 H 4.587357 6.825837 5.997053 7.006739 6.639163 46 H 4.600729 5.592523 4.467652 5.939429 3.821926 47 H 2.674336 8.951078 7.786621 9.075128 8.138881 48 H 2.673181 8.067932 6.701208 8.300467 6.074053 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095291 4.632518 2.390031 0.000000 40 H 4.975795 6.201097 5.988403 4.955787 0.000000 41 H 4.460379 6.230058 4.724910 2.501819 4.297649 42 H 6.205301 6.991506 4.582176 5.346292 4.212413 43 H 6.842733 5.655004 6.600567 8.272125 9.365268 44 H 7.148474 8.296884 3.768105 4.599085 6.604733 45 H 7.950794 6.661193 7.482007 9.248874 11.196667 46 H 5.533196 4.945292 4.345693 5.923623 9.468731 47 H 9.688954 8.460621 8.858928 10.691132 13.301302 48 H 7.840307 7.199094 6.449418 8.003745 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127946 0.000000 43 H 10.431175 7.512992 0.000000 44 H 5.503101 4.168857 9.340953 0.000000 45 H 11.600624 9.310474 2.267122 10.392899 0.000000 46 H 8.400489 8.022467 4.774029 7.655059 4.295394 47 H 13.147672 11.271187 4.702804 11.667623 2.461275 48 H 10.446556 10.255641 6.322288 9.330501 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732305924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2541 2081. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000775 -0.000003202 -0.000001987 2 9 0.000000472 -0.000002399 -0.000000120 3 9 -0.000000271 0.000001273 0.000000614 4 8 -0.000000362 0.000001315 0.000000643 5 7 0.000000085 -0.000001072 0.000003183 6 7 0.000000152 -0.000000291 -0.000001571 7 7 -0.000000354 0.000000286 0.000004019 8 7 -0.000000096 -0.000001231 0.000005275 9 7 -0.000000446 0.000002754 -0.000001121 10 6 0.000000028 0.000000008 0.000000247 11 6 0.000000204 -0.000000480 -0.000001570 12 6 0.000000203 -0.000001387 0.000001508 13 6 -0.000000024 0.000000330 0.000000307 14 6 -0.000000032 0.000001040 -0.000002735 15 6 0.000000267 -0.000000999 -0.000001652 16 6 0.000000136 -0.000000885 0.000000156 17 6 -0.000000434 0.000001926 0.000000653 18 6 0.000000356 -0.000001080 -0.000001680 19 6 0.000000105 -0.000000603 0.000000232 20 6 -0.000000498 0.000002250 0.000000760 21 6 0.000000109 -0.000002051 0.000003837 22 6 0.000000661 -0.000002745 -0.000001937 23 6 -0.000000242 0.000000989 0.000000521 24 6 0.000000150 -0.000000307 -0.000001573 25 6 -0.000000318 0.000000124 0.000005220 26 6 0.000000351 -0.000001152 -0.000001986 27 6 -0.000000180 0.000001342 -0.000001047 28 6 0.000000230 -0.000000323 -0.000001980 29 6 -0.000000276 0.000002135 -0.000000875 30 6 -0.000000123 0.000001289 -0.000001353 31 6 -0.000000554 0.000002041 -0.000001070 32 1 0.000000429 -0.000001428 -0.000001944 33 1 0.000000202 -0.000001456 0.000001601 34 1 0.000000453 -0.000002570 0.000001033 35 1 -0.000000257 0.000002007 -0.000002402 36 1 -0.000000144 0.000001481 -0.000002703 37 1 0.000000113 0.000000659 -0.000004026 38 1 -0.000000449 0.000001543 0.000001870 39 1 -0.000000622 0.000002908 0.000000812 40 1 0.000000316 -0.000001594 0.000000050 41 1 -0.000000757 0.000003471 0.000000990 42 1 0.000000426 -0.000003151 0.000003443 43 1 0.000000885 -0.000003741 -0.000002050 44 1 -0.000000587 0.000001041 0.000006223 45 1 0.000000628 -0.000002410 -0.000002416 46 1 -0.000000364 0.000001974 -0.000000736 47 1 0.000000316 -0.000001015 -0.000002184 48 1 -0.000000661 0.000003386 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001708 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 0.000000045 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= 1.27D-11 DEPred=-4.87D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.53361278D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A14 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 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0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 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-0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.527342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757816 -1.550679 2.613062 2 9 0 -3.555464 -0.924256 1.740460 3 9 0 -6.938793 -0.986744 -1.491138 4 8 0 -0.783505 0.306806 -1.221872 5 7 0 -2.203789 2.004659 0.784468 6 7 0 1.569205 -1.036953 0.238673 7 7 0 -1.994680 2.742603 -0.325334 8 7 0 -3.829733 3.466300 0.764785 9 7 0 8.696821 0.780394 -1.731146 10 6 0 -1.506664 -0.179495 -0.116714 11 6 0 -0.867566 -1.537863 0.290961 12 6 0 -1.387739 0.834074 1.046897 13 6 0 -2.976276 -0.397517 -0.489787 14 6 0 -0.783453 -2.491133 -0.903786 15 6 0 0.498721 -1.349531 0.899603 16 6 0 -3.934630 -0.764323 0.453202 17 6 0 -3.420323 -0.237617 -1.803045 18 6 0 2.669099 -0.932653 1.066655 19 6 0 -5.270064 -0.968427 0.152992 20 6 0 -4.752093 -0.433405 -2.158065 21 6 0 -3.306612 2.438597 1.412915 22 6 0 2.416194 -1.173719 2.389671 23 6 0 -5.651860 -0.795540 -1.168834 24 6 0 3.973885 -0.574159 0.479470 25 6 0 -2.993508 3.608021 -0.292614 26 6 0 5.158078 -0.666484 1.223100 27 6 0 4.034242 -0.131904 -0.848373 28 6 0 6.375332 -0.316952 0.660548 29 6 0 5.247052 0.218637 -1.422297 30 6 0 6.420958 0.127787 -0.666386 31 6 0 7.681619 0.489267 -1.256095 32 1 0 -1.519497 -1.969430 1.057622 33 1 0 -0.343408 1.144288 1.131721 34 1 0 -1.718784 0.407377 1.993562 35 1 0 -0.125092 -2.073250 -1.666081 36 1 0 -1.773498 -2.650980 -1.336779 37 1 0 -0.383532 -3.455384 -0.583186 38 1 0 -1.026496 1.241683 -1.341736 39 1 0 -2.695105 0.039222 -2.559147 40 1 0 -5.980301 -1.248883 0.920522 41 1 0 -5.093692 -0.310291 -3.178595 42 1 0 -3.674663 1.985545 2.322993 43 1 0 3.095487 -1.143362 3.228641 44 1 0 -3.115073 4.364795 -1.054195 45 1 0 5.135356 -1.025122 2.246337 46 1 0 3.117366 -0.064656 -1.421854 47 1 0 7.289554 -0.391597 1.238386 48 1 0 5.290708 0.563069 -2.449408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445022 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531296 4.239656 6.295502 0.000000 5 N 4.975468 3.364445 6.045423 2.987526 0.000000 6 N 2.561247 5.341376 8.682212 3.078007 4.876964 7 N 5.885803 4.488809 6.301696 2.864233 1.349055 8 N 7.044984 4.506012 5.880905 4.817542 2.186430 9 N 9.345258 12.848205 15.736989 9.505800 11.253908 10 C 3.802590 2.863799 5.661158 1.407417 2.463462 11 C 2.834464 3.114861 6.351331 2.387160 3.818180 12 C 3.569779 2.876072 6.369553 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826820 14 C 3.953249 4.138983 6.363676 2.815962 5.007963 15 C 1.744572 4.162249 7.820733 2.981310 4.308991 16 C 5.225170 1.351436 3.585376 3.725960 3.282196 17 C 6.219564 3.611948 3.610832 2.754445 3.633590 18 C 2.535022 6.260932 9.942677 4.323667 5.696707 19 C 6.536535 2.337062 2.342682 4.862682 4.317411 20 C 7.373672 4.107476 2.352155 4.144159 4.593093 21 C 5.820158 3.387919 5.775745 4.225246 1.341441 22 C 1.715290 6.012022 10.129729 5.047105 5.832924 23 C 7.480435 3.588236 1.340386 4.991879 4.852391 24 C 3.981068 7.642235 11.096849 5.128687 6.701267 25 C 7.009106 4.999072 6.173621 4.079908 2.086752 26 C 4.698521 8.732693 12.401771 6.498276 7.843755 27 C 4.972869 8.058134 11.025035 4.852078 6.792945 28 C 6.073786 10.007784 13.503492 7.428427 8.888563 29 C 6.290297 9.423032 12.245509 6.034531 7.973375 30 C 6.755976 10.316429 13.431506 7.228064 8.945048 31 C 8.189676 11.715350 14.696608 8.467159 10.206939 32 H 2.789426 2.388267 6.068823 3.304396 4.041813 33 H 3.266483 3.868688 7.410789 2.536625 2.078904 34 H 3.217345 2.282696 6.429246 3.350206 2.061176 35 H 4.400417 4.969121 6.902001 2.509083 5.191870 36 H 4.818657 3.953022 5.428976 3.121184 5.134181 37 H 3.891860 4.676227 7.063286 3.836923 5.915732 38 H 5.159601 4.537280 6.320085 0.973348 2.547331 39 H 6.418893 4.489447 4.494679 2.348216 3.909488 40 H 6.953991 2.580216 2.608357 5.832385 4.986591 41 H 8.325983 5.190395 2.590270 4.773603 5.423689 42 H 5.677666 2.969931 5.834093 4.872682 2.128590 43 H 2.451439 6.818932 11.089978 6.079197 6.630712 44 H 7.964978 5.998175 6.591717 4.683118 3.127517 45 H 4.424202 8.706115 12.639433 6.988235 8.073394 46 H 4.904721 7.434098 10.098583 3.923618 6.120834 47 H 6.774719 10.869693 14.500012 8.468467 9.801615 48 H 7.116435 9.900601 12.364501 6.202304 8.288765 6 7 8 9 10 6 N 0.000000 7 N 5.225363 0.000000 8 N 7.050150 2.253778 0.000000 9 N 7.614844 10.960601 13.052138 0.000000 10 C 3.212866 2.969906 4.411974 10.374917 0.000000 11 C 2.488272 4.469070 5.834431 10.046927 1.555573 12 C 3.591307 2.427731 3.601601 10.460342 1.547727 13 C 4.647680 3.294074 4.151075 11.797866 1.531821 14 C 2.992466 5.403116 6.896010 10.062953 2.546799 15 C 1.296329 4.946016 6.476566 8.869401 2.534453 16 C 5.514758 4.082653 4.243378 12.911665 2.561610 17 C 5.450041 3.619088 4.525524 12.160045 2.551309 18 C 1.380652 6.098851 7.853454 6.862627 4.405067 19 C 6.840149 4.972793 4.702728 14.201487 3.854650 20 C 6.787299 4.587946 4.959990 13.510324 3.842446 21 C 6.101793 2.198885 1.322839 12.518672 3.526185 22 C 2.315790 6.493430 7.948687 7.761828 4.760175 23 C 7.360920 5.157995 5.022182 14.445914 4.320777 24 C 2.460619 6.875492 8.792222 5.387742 5.526990 25 C 6.532718 1.321998 1.355526 12.113160 4.072705 26 C 3.739833 8.073504 9.903065 4.831535 6.815500 27 C 2.842040 6.699572 8.797241 4.832310 5.589207 28 C 4.878036 8.966044 10.884264 3.509086 7.921420 29 C 4.226332 7.747026 9.885275 3.508827 6.890264 30 C 5.071021 8.819101 10.875228 2.595990 7.952595 31 C 6.474973 9.978707 12.060593 1.158044 9.282779 32 H 3.328705 4.933722 5.913552 10.941295 2.140817 33 H 3.035364 2.721088 4.204860 9.489687 2.159667 34 H 3.997074 3.302526 3.914461 11.067856 2.200609 35 H 2.751844 5.337171 7.093665 9.272199 2.809908 36 H 4.032468 5.492056 6.787178 11.025309 2.769114 37 H 3.215189 6.409159 7.848760 10.085258 3.494348 38 H 3.798360 2.055046 4.152648 9.742039 1.936747 39 H 5.212513 3.576141 4.907216 11.445999 2.725015 40 H 7.583197 5.776616 5.184800 15.052151 4.715175 41 H 7.523295 5.202416 5.604506 13.909096 4.717943 42 H 6.401409 3.226316 2.155155 13.074481 3.916605 43 H 3.358685 7.324019 8.676303 7.724977 5.770635 44 H 7.265869 2.101910 2.150981 12.362323 4.910848 45 H 4.092467 8.464435 10.136108 5.635982 7.100390 46 H 2.469720 5.934313 8.093900 5.651557 4.806062 47 H 5.842799 9.922975 11.779058 3.488852 8.902513 48 H 4.861629 7.895501 10.096644 3.487798 7.224758 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521232 2.530151 0.000000 14 C 1.530757 3.902221 3.059917 0.000000 15 C 1.507532 2.889387 3.861649 2.489867 0.000000 16 C 3.167265 3.064964 1.393635 3.840990 4.494034 17 C 3.548530 3.660886 1.395490 3.583306 4.888718 18 C 3.670965 4.424890 5.880403 4.269849 2.216357 19 C 4.441315 4.372702 2.449605 4.854388 5.829369 20 C 4.723039 4.816343 2.436794 4.643012 6.144889 21 C 4.797911 2.527950 3.431172 6.002971 5.393881 22 C 3.914111 4.506016 6.162183 4.777047 2.434731 23 C 5.056828 5.074233 2.788957 5.162041 6.512678 24 C 4.940031 5.572442 7.019643 5.312292 3.585314 25 C 5.598241 3.473840 4.010425 6.515946 6.180159 26 C 6.159267 6.717919 8.317093 6.569229 4.720255 27 C 5.225182 5.824349 7.024706 5.364627 4.127704 28 C 7.354372 7.857442 9.422437 7.643455 5.971425 29 C 6.588558 7.106063 8.298936 6.631644 5.513349 30 C 7.537472 8.025580 9.413561 7.669331 6.301403 31 C 8.921390 9.363542 10.722142 8.981333 7.721543 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642383 34 H 2.721651 1.089879 2.897614 4.203669 3.033282 35 H 2.160537 4.172177 3.510128 1.090486 2.737818 36 H 2.170087 4.239850 2.691127 1.092347 3.443567 37 H 2.162246 4.697345 4.010186 1.092017 2.722434 38 H 3.227512 2.449941 2.685970 3.766269 3.750236 39 H 3.734998 3.917212 2.133553 3.577336 4.908371 40 H 5.159449 5.044434 3.426071 5.646106 6.479837 41 H 5.604006 5.735717 3.423558 5.339381 6.999057 42 H 4.941999 2.860827 3.752128 6.229915 5.528644 43 H 4.948877 5.363728 7.158861 5.825771 3.494298 44 H 6.457716 4.456934 4.797649 7.243122 7.037780 45 H 6.334152 6.888109 8.583638 6.863291 4.839145 46 H 4.580803 5.215210 6.173493 4.623049 3.727917 47 H 8.291571 8.765521 10.410278 8.612224 6.866428 48 H 7.060303 7.543159 8.550196 6.972269 6.151183 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767519 0.000000 19 C 1.383896 2.789571 7.991644 0.000000 20 C 2.756169 1.392114 8.106920 2.428071 0.000000 21 C 3.402080 4.185385 6.869814 4.129208 4.805175 22 C 6.652103 7.247074 1.368373 8.007711 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910844 7.745802 1.475049 9.258111 9.116967 25 C 4.534241 4.153613 7.384474 5.130804 4.785984 26 C 9.125768 9.106615 2.508054 10.487251 10.473685 27 C 8.099196 7.516190 2.484380 9.395350 8.888525 28 C 10.321746 10.101012 3.778911 11.674642 11.479447 29 C 9.422685 8.687723 3.763800 10.700485 10.047358 30 C 10.454068 9.913442 4.266662 11.770856 11.286147 31 C 11.808066 11.139148 5.704592 13.109404 12.500482 32 H 2.765949 3.846522 4.315012 3.985864 4.811412 33 H 4.123113 4.471009 3.659661 5.449166 5.722614 34 H 2.942034 4.210164 4.680637 4.229908 5.209979 35 H 4.551618 3.774500 4.071402 5.567800 4.933586 36 H 3.381420 2.958675 5.335336 4.156486 3.803180 37 H 4.574517 4.589573 4.290070 5.532188 5.540481 38 H 3.962715 2.851586 4.917876 5.012651 4.165619 39 H 3.355049 1.083638 6.547188 3.873173 2.148358 40 H 2.153592 3.872204 8.656413 1.082680 3.413385 41 H 3.839208 2.167391 8.869634 3.400547 1.083203 42 H 3.335487 4.693754 7.094899 3.997518 5.205003 43 H 7.567647 8.282150 2.213682 8.914743 9.544901 44 H 5.408491 4.672917 8.125122 5.877461 5.188553 45 H 9.249216 9.498279 2.735439 10.614051 10.840228 46 H 7.330486 6.551076 2.673395 8.581720 7.912418 47 H 11.257786 11.134428 4.655194 12.619620 12.511550 48 H 9.761863 8.771599 4.633866 10.983982 10.096320 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756602 8.826068 0.000000 24 C 7.934333 2.536679 9.768361 0.000000 25 C 2.091511 7.702245 5.217849 8.162801 0.000000 26 C 9.018233 3.022599 11.072161 1.401364 9.328298 27 C 8.099940 3.766747 9.714097 1.400856 7.980300 28 C 10.094510 4.404394 12.174934 2.421960 10.202407 29 C 9.280722 4.948081 10.948931 2.422023 8.981700 30 C 10.212196 5.203031 12.118495 2.791752 10.044099 31 C 11.474524 6.616784 13.395522 4.229699 11.163031 32 H 4.769770 4.230505 4.838548 5.697217 5.924846 33 H 3.245749 3.817197 6.102062 4.692282 3.888669 34 H 2.642764 4.444638 5.188145 5.971798 4.134688 35 H 6.321316 4.869950 5.694292 4.863360 6.510842 36 H 5.984567 5.798469 4.302622 6.375292 6.461718 37 H 6.875160 4.677855 5.930686 5.330832 7.535788 38 H 3.770893 5.622248 5.057091 5.622978 3.251054 39 H 4.680621 7.217160 3.372270 7.354240 4.238224 40 H 4.581329 8.524387 2.163054 9.986771 5.829421 41 H 5.641986 9.388795 2.141532 9.781207 5.300267 42 H 1.081185 6.861774 4.882274 8.273509 3.152428 43 H 7.557390 1.079922 9.796675 2.941685 8.488271 44 H 3.135850 8.551623 5.751303 8.774891 1.080504 45 H 9.162901 2.726989 11.317250 2.161990 9.694882 46 H 7.454507 4.031053 8.803269 2.146684 7.218485 47 H 10.969010 5.068216 13.169589 3.406310 11.139223 48 H 9.609841 5.890326 11.100697 3.406705 9.085798 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805517 6.152507 8.075684 7.531522 8.391743 33 H 5.792546 4.971243 6.891929 6.215551 7.072702 34 H 7.002715 6.439311 8.235065 7.760579 8.567899 35 H 6.183708 4.662353 7.124135 5.845692 6.978161 36 H 7.651009 6.349341 8.708641 7.584863 8.678714 37 H 6.461429 5.534670 7.555055 6.775397 7.690716 38 H 6.961927 5.266993 7.824675 6.356926 7.560518 39 H 8.745049 6.945513 9.631517 8.025115 9.310907 40 H 11.157698 10.230724 12.393456 11.562693 12.577946 41 H 11.162463 9.422364 12.094527 10.502159 11.793654 42 H 9.287644 8.600487 10.443544 9.835963 10.691549 43 H 2.916142 4.304224 4.246814 5.302404 5.276913 44 H 9.947103 8.448395 10.720396 9.340838 10.442151 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398319 3.329251 0.000000 34 H 9.946585 2.562208 1.782545 0.000000 35 H 8.226744 3.061651 4.269416 4.699612 0.000000 36 H 9.963277 2.502436 4.747917 4.521915 1.777485 37 H 9.003318 2.488117 4.909124 4.831506 1.774753 38 H 8.740979 4.038715 2.567895 3.507071 3.450581 39 H 10.467897 4.300902 4.513775 4.670750 3.444571 40 H 13.942987 4.520703 6.127515 4.696290 6.453958 41 H 12.943874 5.785598 6.577221 6.217416 5.484770 42 H 12.000578 4.678432 3.636497 2.534680 6.707159 43 H 6.618983 5.166603 4.632106 5.206478 5.932548 44 H 11.472970 6.864986 4.778287 5.186482 7.124802 45 H 4.587358 6.825821 5.997129 7.006796 6.639120 46 H 4.600729 5.592537 4.467577 5.939380 3.821993 47 H 2.674335 8.951068 7.786682 9.075175 8.138849 48 H 2.673181 8.067943 6.701161 8.300434 6.074098 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095276 4.632501 2.390033 0.000000 40 H 4.975789 6.201098 5.988399 4.955787 0.000000 41 H 4.460358 6.230037 4.724909 2.501819 4.297649 42 H 6.205298 6.991504 4.582179 5.346307 4.212412 43 H 6.842732 5.655001 6.600570 8.272119 9.365280 44 H 7.148481 8.296889 3.768111 4.599112 6.604727 45 H 7.950749 6.661118 7.482051 9.248872 11.196682 46 H 5.533251 4.945370 4.345634 5.923600 9.468721 47 H 9.688922 8.460565 8.858968 10.691131 13.301317 48 H 7.840348 7.199149 6.449381 8.003728 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127967 0.000000 43 H 10.431171 7.513001 0.000000 44 H 5.503131 4.168857 9.340959 0.000000 45 H 11.600616 9.310555 2.267150 10.392993 0.000000 46 H 8.400473 8.022398 4.774012 7.654966 4.295394 47 H 13.147666 11.271257 4.702814 11.667710 2.461278 48 H 10.446542 10.255590 6.322273 9.330428 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484617 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617402 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6725809806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1447 732. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000002992 -0.000002120 2 9 0.000000531 -0.000002445 -0.000000201 3 9 -0.000000380 0.000001306 0.000000616 4 8 -0.000000256 0.000001567 0.000000671 5 7 -0.000000295 -0.000001272 0.000002883 6 7 0.000000087 -0.000000017 -0.000001437 7 7 0.000000218 0.000000387 0.000003962 8 7 0.000000124 -0.000001208 0.000005456 9 7 -0.000000599 0.000002768 -0.000001029 10 6 -0.000000061 0.000000016 0.000000365 11 6 0.000000137 -0.000000212 -0.000001515 12 6 0.000000265 -0.000001461 0.000001350 13 6 -0.000000292 0.000000415 0.000000288 14 6 -0.000000021 0.000000909 -0.000002802 15 6 0.000000478 -0.000001328 -0.000001607 16 6 0.000000198 -0.000000842 0.000000244 17 6 -0.000000385 0.000001902 0.000000678 18 6 0.000000147 -0.000001080 -0.000001780 19 6 0.000000097 -0.000000607 0.000000174 20 6 -0.000000593 0.000002241 0.000000740 21 6 0.000000201 -0.000001998 0.000003996 22 6 0.000000785 -0.000002975 -0.000001800 23 6 -0.000000113 0.000000954 0.000000506 24 6 0.000000194 -0.000000336 -0.000001594 25 6 -0.000000656 -0.000000246 0.000005188 26 6 0.000000488 -0.000001084 -0.000001995 27 6 -0.000000227 0.000001327 -0.000001185 28 6 0.000000022 -0.000000389 -0.000001782 29 6 -0.000000299 0.000002048 -0.000000824 30 6 -0.000000155 0.000001334 -0.000001423 31 6 -0.000000234 0.000002073 -0.000001256 32 1 0.000000353 -0.000001449 -0.000001844 33 1 0.000000218 -0.000001422 0.000001599 34 1 0.000000446 -0.000002609 0.000000988 35 1 -0.000000256 0.000002010 -0.000002379 36 1 -0.000000101 0.000001465 -0.000002691 37 1 0.000000113 0.000000677 -0.000004036 38 1 -0.000000403 0.000001550 0.000001903 39 1 -0.000000633 0.000002928 0.000000867 40 1 0.000000331 -0.000001603 0.000000082 41 1 -0.000000764 0.000003504 0.000000984 42 1 0.000000359 -0.000003107 0.000003398 43 1 0.000000888 -0.000003731 -0.000002058 44 1 -0.000000582 0.000001027 0.000006217 45 1 0.000000629 -0.000002336 -0.000002375 46 1 -0.000000334 0.000001931 -0.000000746 47 1 0.000000344 -0.000000956 -0.000002136 48 1 -0.000000669 0.000003366 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000075 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= 3.82D-11 DEPred=-2.53D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-9.37742382D-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: 0.39276 0.60724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.383242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550695 2.613056 2 9 0 -3.555460 -0.924272 1.740458 3 9 0 -6.938797 -0.986722 -1.491132 4 8 0 -0.783504 0.306807 -1.221872 5 7 0 -2.203784 2.004654 0.784473 6 7 0 1.569204 -1.036956 0.238671 7 7 0 -1.994668 2.742603 -0.325324 8 7 0 -3.829729 3.466292 0.764787 9 7 0 8.696817 0.780407 -1.731145 10 6 0 -1.506663 -0.179498 -0.116715 11 6 0 -0.867567 -1.537867 0.290955 12 6 0 -1.387736 0.834067 1.046900 13 6 0 -2.976276 -0.397515 -0.489787 14 6 0 -0.783455 -2.491133 -0.903795 15 6 0 0.498720 -1.349539 0.899598 16 6 0 -3.934629 -0.764327 0.453201 17 6 0 -3.420326 -0.237602 -1.803042 18 6 0 2.669098 -0.932659 1.066653 19 6 0 -5.270063 -0.968425 0.152993 20 6 0 -4.752097 -0.433383 -2.158061 21 6 0 -3.306610 2.438587 1.412916 22 6 0 2.416193 -1.173733 2.389667 23 6 0 -5.651863 -0.795525 -1.168830 24 6 0 3.973883 -0.574162 0.479469 25 6 0 -2.993499 3.608018 -0.292607 26 6 0 5.158070 -0.666437 1.223114 27 6 0 4.034247 -0.131952 -0.848389 28 6 0 6.375324 -0.316903 0.660563 29 6 0 5.247056 0.218592 -1.422312 30 6 0 6.420956 0.127790 -0.666386 31 6 0 7.681616 0.489275 -1.256094 32 1 0 -1.519499 -1.969437 1.057615 33 1 0 -0.343404 1.144278 1.131726 34 1 0 -1.718783 0.407367 1.993563 35 1 0 -0.125092 -2.073248 -1.666088 36 1 0 -1.773499 -2.650977 -1.336790 37 1 0 -0.383535 -3.455386 -0.583198 38 1 0 -1.026490 1.241686 -1.341729 39 1 0 -2.695109 0.039243 -2.559144 40 1 0 -5.980300 -1.248885 0.920522 41 1 0 -5.093699 -0.310259 -3.178588 42 1 0 -3.674667 1.985531 2.322990 43 1 0 3.095485 -1.143383 3.228638 44 1 0 -3.115060 4.364796 -1.054185 45 1 0 5.135345 -1.025035 2.246366 46 1 0 3.117376 -0.064741 -1.421882 47 1 0 7.289541 -0.391508 1.238414 48 1 0 5.290716 0.562988 -2.449435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531296 4.239656 6.295503 0.000000 5 N 4.975468 3.364452 6.045417 2.987524 0.000000 6 N 2.561247 5.341371 8.682214 3.078006 4.876959 7 N 5.885800 4.488818 6.301697 2.864231 1.349055 8 N 7.044985 4.506019 5.880886 4.817536 2.186429 9 N 9.345260 12.848200 15.736988 9.505795 11.253898 10 C 3.802590 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114856 6.351333 2.387160 3.818179 12 C 3.569779 2.876074 6.369549 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138978 6.363683 2.815962 5.007962 15 C 1.744572 4.162244 7.820735 2.981311 4.308989 16 C 5.225167 1.351436 3.585376 3.725961 3.282197 17 C 6.219565 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260927 9.942678 4.323665 5.696702 19 C 6.536533 2.337062 2.342682 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593085 21 C 5.820160 3.387924 5.775727 4.225241 1.341441 22 C 1.715290 6.012016 10.129729 5.047105 5.832921 23 C 7.480435 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642230 11.096850 5.128684 6.701260 25 C 7.009105 4.999080 6.173611 4.079903 2.086752 26 C 4.698521 8.732682 12.401771 6.498266 7.843725 27 C 4.972870 8.058135 11.025037 4.852084 6.792963 28 C 6.073786 10.007773 13.503491 7.428418 8.888535 29 C 6.290299 9.423032 12.245511 6.034535 7.973389 30 C 6.755977 10.316424 13.431506 7.228060 8.945040 31 C 8.189678 11.715345 14.696608 8.467155 10.206929 32 H 2.789426 2.388259 6.068825 3.304396 4.041812 33 H 3.266481 3.868689 7.410787 2.536626 2.078904 34 H 3.217346 2.282697 6.429241 3.350206 2.061176 35 H 4.400416 4.969117 6.902009 2.509083 5.191868 36 H 4.818657 3.953018 5.428984 3.121183 5.134180 37 H 3.891859 4.676219 7.063293 3.836923 5.915731 38 H 5.159599 4.537283 6.320087 0.973348 2.547328 39 H 6.418897 4.489447 4.494679 2.348217 3.909477 40 H 6.953987 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423679 42 H 5.677669 2.969933 5.834069 4.872677 2.128590 43 H 2.451438 6.818926 11.089977 6.079197 6.630710 44 H 7.964976 5.998184 6.591709 4.683113 3.127517 45 H 4.424201 8.706101 12.639434 6.988222 8.073349 46 H 4.904724 7.434105 10.098587 3.923635 6.120877 47 H 6.774718 10.869679 14.500011 8.468453 9.801575 48 H 7.116436 9.900604 12.364503 6.202313 8.288793 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960584 13.052127 0.000000 10 C 3.212864 2.969906 4.411969 10.374913 0.000000 11 C 2.488272 4.469070 5.834427 10.046926 1.555573 12 C 3.591303 2.427730 3.601601 10.460336 1.547726 13 C 4.647680 3.294077 4.151066 11.797863 1.531821 14 C 2.992468 5.403116 6.896004 10.062954 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514755 4.082659 4.243375 12.911661 2.561610 17 C 5.450043 3.619084 4.525504 12.160044 2.551309 18 C 1.380651 6.098842 7.853449 6.862628 4.405065 19 C 6.840148 4.972798 4.702720 14.201484 3.854650 20 C 6.787303 4.587943 4.959967 13.510323 3.842446 21 C 6.101788 2.198885 1.322839 12.518664 3.526181 22 C 2.315790 6.493425 7.948686 7.761830 4.760174 23 C 7.360921 5.157996 5.022164 14.445912 4.320777 24 C 2.460619 6.875480 8.792215 5.387743 5.526987 25 C 6.532711 1.321998 1.355526 12.113145 4.072702 26 C 3.739836 8.073468 9.903033 4.831535 6.815492 27 C 2.842035 6.699588 8.797262 4.832310 5.589212 28 C 4.878038 8.966009 10.884233 3.509087 7.921411 29 C 4.226329 7.747038 9.885292 3.508827 6.890267 30 C 5.071021 8.819087 10.875219 2.595990 7.952592 31 C 6.474973 9.978692 12.060583 1.158044 9.282775 32 H 3.328705 4.933723 5.913549 10.941295 2.140817 33 H 3.035359 2.721086 4.204861 9.489680 2.159667 34 H 3.997071 3.302526 3.914461 11.067851 2.200609 35 H 2.751845 5.337171 7.093660 9.272198 2.809909 36 H 4.032469 5.492056 6.787171 11.025309 2.769114 37 H 3.215193 6.409159 7.848755 10.085263 3.494348 38 H 3.798355 2.055043 4.152642 9.742028 1.936747 39 H 5.212518 3.576132 4.907193 11.445999 2.725015 40 H 7.583195 5.776623 5.184796 15.052147 4.715175 41 H 7.523299 5.202410 5.604478 13.909097 4.717944 42 H 6.401406 3.226317 2.155155 13.074477 3.916599 43 H 3.358685 7.324015 8.676304 7.724981 5.770635 44 H 7.265861 2.101910 2.150981 12.362304 4.910845 45 H 4.092474 8.464383 10.136057 5.635982 7.100378 46 H 2.469711 5.934359 8.093947 5.651556 4.806076 47 H 5.842802 9.922926 11.779011 3.488853 8.902501 48 H 4.861624 7.895530 10.096679 3.487798 7.224765 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494032 17 C 3.548534 3.660883 1.395490 3.583314 4.888721 18 C 3.670965 4.424886 5.880402 4.269851 2.216357 19 C 4.441314 4.372701 2.449605 4.854390 5.829368 20 C 4.723043 4.816340 2.436794 4.643021 6.144892 21 C 4.797908 2.527950 3.431162 6.002967 5.393880 22 C 3.914111 4.506014 6.162182 4.777047 2.434731 23 C 5.056830 5.074230 2.788956 5.162047 6.512680 24 C 4.940031 5.572436 7.019642 5.312294 3.585314 25 C 5.598238 3.473840 4.010421 6.515942 6.180156 26 C 6.159271 6.717897 8.317087 6.569245 4.720258 27 C 5.225177 5.824363 7.024710 5.364611 4.127702 28 C 7.354375 7.857422 9.422432 7.643468 5.971427 29 C 6.588554 7.106074 8.298938 6.631631 5.513347 30 C 7.537472 8.025574 9.413559 7.669332 6.301403 31 C 8.921389 9.363536 10.722140 8.981334 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642382 34 H 2.721650 1.089879 2.897611 4.203668 3.033282 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750235 39 H 3.735003 3.917208 2.133553 3.577346 4.908376 40 H 5.159448 5.044433 3.426071 5.646106 6.479835 41 H 5.604012 5.735712 3.423558 5.339392 6.999062 42 H 4.941995 2.860827 3.752116 6.229910 5.528644 43 H 4.948877 5.363726 7.158861 5.825771 3.494298 44 H 6.457713 4.456933 4.797646 7.243119 7.037777 45 H 6.334160 6.888074 8.583631 6.863319 4.839151 46 H 4.580795 5.215244 6.173502 4.623015 3.727913 47 H 8.291576 8.765492 10.410269 8.612244 6.866430 48 H 7.060296 7.543180 8.550201 6.972246 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767521 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402075 4.185368 6.869810 4.129199 4.805155 22 C 6.652101 7.247076 1.368373 8.007708 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910842 7.745803 1.475049 9.258109 9.116969 25 C 4.534243 4.153599 7.384467 5.130802 4.785970 26 C 9.125762 9.106613 2.508055 10.487246 10.473685 27 C 8.099198 7.516195 2.484381 9.395352 8.888529 28 C 10.321739 10.101009 3.778911 11.674637 11.479447 29 C 9.422686 8.687726 3.763800 10.700486 10.047361 30 C 10.454065 9.913442 4.266663 11.770854 11.286147 31 C 11.808063 11.139148 5.704593 13.109401 12.500482 32 H 2.765946 3.846525 4.315012 3.985863 4.811416 33 H 4.123113 4.471007 3.659655 5.449165 5.722612 34 H 2.942032 4.210160 4.680634 4.229904 5.209975 35 H 4.551619 3.774510 4.071402 5.567803 4.933596 36 H 3.381420 2.958684 5.335337 4.156489 3.803190 37 H 4.574515 4.589581 4.290073 5.532189 5.540490 38 H 3.962718 2.851588 4.917871 5.012654 4.165622 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153592 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335477 4.693735 7.094898 3.997502 5.204979 43 H 7.567644 8.282152 2.213682 8.914741 9.544903 44 H 5.408493 4.672904 8.125114 5.877462 5.188540 45 H 9.249207 9.498277 2.735440 10.614045 10.840228 46 H 7.330493 6.551084 2.673395 8.581725 7.912424 47 H 11.257777 11.134424 4.655195 12.619613 12.511548 48 H 9.761867 8.771603 4.633866 10.983985 10.096324 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756585 8.826067 0.000000 24 C 7.934328 2.536680 9.768361 0.000000 25 C 2.091511 7.702241 5.217840 8.162791 0.000000 26 C 9.018205 3.022596 11.072160 1.401365 9.328262 27 C 8.099960 3.766751 9.714100 1.400856 7.980319 28 C 10.094484 4.404393 12.174932 2.421961 10.202371 29 C 9.280739 4.948085 10.948932 2.422024 8.981715 30 C 10.212190 5.203033 12.118495 2.791753 10.044086 31 C 11.474517 6.616786 13.395521 4.229699 11.163017 32 H 4.769768 4.230505 4.838550 5.697218 5.924845 33 H 3.245750 3.817194 6.102060 4.692275 3.888669 34 H 2.642764 4.444637 5.188140 5.971795 4.134688 35 H 6.321312 4.869949 5.694299 4.863360 6.510837 36 H 5.984562 5.798470 4.302629 6.375293 6.461714 37 H 6.875156 4.677857 5.930692 5.330836 7.535784 38 H 3.770888 5.622244 5.057094 5.622970 3.251048 39 H 4.680603 7.217163 3.372270 7.354243 4.238205 40 H 4.581323 8.524384 2.163054 9.986768 5.829423 41 H 5.641964 9.388798 2.141532 9.781211 5.300247 42 H 1.081185 6.861776 4.882251 8.273507 3.152428 43 H 7.557392 1.079922 9.796674 2.941688 8.488269 44 H 3.135850 8.551619 5.751297 8.774880 1.080504 45 H 9.162856 2.726984 11.317248 2.161991 9.694828 46 H 7.454551 4.031058 8.803274 2.146684 7.218533 47 H 10.968970 5.068213 13.169586 3.406310 11.139172 48 H 9.609872 5.890331 11.100700 3.406705 9.085832 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152503 8.075688 7.531518 8.391744 33 H 5.792518 4.971262 6.891904 6.215565 7.072696 34 H 7.002697 6.439325 8.235048 7.760590 8.567896 35 H 6.183722 4.662335 7.124146 5.845676 6.978160 36 H 7.651024 6.349326 8.708653 7.584849 8.678714 37 H 6.461455 5.534649 7.555077 6.775381 7.690720 38 H 6.961906 5.267003 7.824654 6.356933 7.560509 39 H 8.745049 6.945518 9.631516 8.025119 9.310908 40 H 11.157692 10.230725 12.393450 11.562694 12.577943 41 H 11.162465 9.422368 12.094528 10.502162 11.793656 42 H 9.287622 8.600508 10.443523 9.835980 10.691547 43 H 2.916138 4.304232 4.246812 5.302412 5.276917 44 H 9.947064 8.448413 10.720357 9.340852 10.442136 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398313 3.329251 0.000000 34 H 9.946581 2.562208 1.782545 0.000000 35 H 8.226743 3.061651 4.269415 4.699612 0.000000 36 H 9.963277 2.502436 4.747916 4.521915 1.777485 37 H 9.003322 2.488117 4.909123 4.831506 1.774753 38 H 8.740970 4.038715 2.567893 3.507069 3.450582 39 H 10.467898 4.300907 4.513772 4.670746 3.444584 40 H 13.942984 4.520701 6.127514 4.696287 6.453959 41 H 12.943875 5.785603 6.577218 6.217411 5.484783 42 H 12.000575 4.678429 3.636500 2.534681 6.707154 43 H 6.618987 5.166602 4.632104 5.206478 5.932547 44 H 11.472953 6.864985 4.778286 5.186482 7.124798 45 H 4.587358 6.825831 5.997086 7.006766 6.639145 46 H 4.600729 5.592528 4.467621 5.939409 3.821954 47 H 2.674336 8.951074 7.786647 9.075150 8.138868 48 H 2.673181 8.067936 6.701188 8.300454 6.074072 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095286 4.632512 2.390033 0.000000 40 H 4.975791 6.201096 5.988402 4.955787 0.000000 41 H 4.460371 6.230050 4.724910 2.501819 4.297649 42 H 6.205291 6.991499 4.582174 5.346288 4.212399 43 H 6.842732 5.655001 6.600567 8.272122 9.365276 44 H 7.148477 8.296885 3.768106 4.599094 6.604732 45 H 7.950775 6.661162 7.482022 9.248871 11.196675 46 H 5.533219 4.945325 4.345664 5.923610 9.468725 47 H 9.688941 8.460598 8.858940 10.691128 13.301309 48 H 7.840324 7.199118 6.449398 8.003733 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431174 7.513006 0.000000 44 H 5.503112 4.168857 9.340957 0.000000 45 H 11.600620 9.310516 2.267134 10.392935 0.000000 46 H 8.400479 8.022439 4.774022 7.655015 4.295394 47 H 13.147667 11.271224 4.702809 11.667655 2.461276 48 H 10.446545 10.255621 6.322282 9.330463 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731501456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3374 2813. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000713 -0.000003149 -0.000001962 2 9 0.000000504 -0.000002427 -0.000000077 3 9 -0.000000280 0.000001281 0.000000621 4 8 -0.000000324 0.000001433 0.000000672 5 7 -0.000000013 -0.000001175 0.000003103 6 7 0.000000439 -0.000000143 -0.000001520 7 7 -0.000000242 0.000000214 0.000003881 8 7 -0.000000007 -0.000001238 0.000005261 9 7 -0.000000458 0.000002760 -0.000001089 10 6 0.000000042 -0.000000030 0.000000238 11 6 0.000000113 -0.000000414 -0.000001602 12 6 0.000000213 -0.000001389 0.000001460 13 6 -0.000000095 0.000000377 0.000000344 14 6 -0.000000051 0.000000994 -0.000002751 15 6 0.000000123 -0.000001145 -0.000001564 16 6 0.000000131 -0.000000889 0.000000102 17 6 -0.000000462 0.000001926 0.000000625 18 6 0.000000450 -0.000001099 -0.000001646 19 6 0.000000069 -0.000000603 0.000000193 20 6 -0.000000506 0.000002251 0.000000775 21 6 0.000000183 -0.000001969 0.000003934 22 6 0.000000741 -0.000002732 -0.000002127 23 6 -0.000000215 0.000000985 0.000000525 24 6 0.000000069 -0.000000325 -0.000001613 25 6 -0.000000432 0.000000119 0.000005317 26 6 0.000000149 -0.000001148 -0.000002078 27 6 -0.000000227 0.000001272 -0.000000847 28 6 0.000000184 -0.000000462 -0.000001608 29 6 -0.000000651 0.000002137 -0.000001004 30 6 -0.000000248 0.000001259 -0.000001273 31 6 -0.000000068 0.000002170 -0.000001343 32 1 0.000000409 -0.000001424 -0.000001921 33 1 0.000000204 -0.000001422 0.000001594 34 1 0.000000452 -0.000002608 0.000001041 35 1 -0.000000245 0.000002021 -0.000002404 36 1 -0.000000123 0.000001477 -0.000002694 37 1 0.000000122 0.000000660 -0.000004022 38 1 -0.000000428 0.000001540 0.000001887 39 1 -0.000000624 0.000002901 0.000000836 40 1 0.000000332 -0.000001596 0.000000060 41 1 -0.000000761 0.000003476 0.000000990 42 1 0.000000410 -0.000003139 0.000003443 43 1 0.000000855 -0.000003736 -0.000002076 44 1 -0.000000583 0.000001008 0.000006220 45 1 0.000000663 -0.000002407 -0.000002433 46 1 -0.000000298 0.000001997 -0.000000733 47 1 0.000000387 -0.000001016 -0.000002191 48 1 -0.000000617 0.000003428 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000060 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= -5.23D-11 DEPred=-3.38D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.65245896D-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: 0.50514 0.49486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64819 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 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0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 -0.00000 0.00000 -0.00000 1.30089 D8 3.02895 -0.00000 0.00000 -0.00000 0.00000 3.02895 D9 0.01403 -0.00000 0.00000 -0.00000 -0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00000 0.00000 -1.01990 D11 1.05743 0.00000 0.00000 0.00000 0.00000 1.05744 D12 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D13 1.96643 0.00000 0.00000 0.00000 0.00001 1.96644 D14 -2.23942 0.00000 0.00000 0.00000 0.00001 -2.23941 D15 -0.17005 0.00000 0.00000 0.00000 0.00001 -0.17004 D16 -0.01984 -0.00000 -0.00000 0.00000 0.00000 -0.01984 D17 3.12892 -0.00000 -0.00000 0.00000 -0.00000 3.12892 D18 -3.01906 0.00000 -0.00000 -0.00000 -0.00000 -3.01906 D19 0.12971 0.00000 -0.00000 -0.00000 -0.00000 0.12971 D20 -0.00439 0.00000 -0.00000 0.00000 0.00000 -0.00439 D21 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 0.00000 -3.13488 D24 -0.00407 0.00000 -0.00000 0.00000 0.00000 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3.14004 D98 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 -0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12056 0.00000 0.00000 -0.00000 0.00000 -3.12056 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 -0.00000 0.00000 -3.13946 D111 3.12436 0.00000 -0.00000 0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.889986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550693 2.613056 2 9 0 -3.555456 -0.924268 1.740460 3 9 0 -6.938800 -0.986727 -1.491123 4 8 0 -0.783506 0.306803 -1.221878 5 7 0 -2.203782 2.004655 0.784464 6 7 0 1.569204 -1.036955 0.238671 7 7 0 -1.994672 2.742598 -0.325338 8 7 0 -3.829723 3.466298 0.764782 9 7 0 8.696818 0.780411 -1.731138 10 6 0 -1.506663 -0.179499 -0.116719 11 6 0 -0.867567 -1.537868 0.290955 12 6 0 -1.387734 0.834069 1.046893 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783454 -2.491136 -0.903793 15 6 0 0.498720 -1.349538 0.899598 16 6 0 -3.934628 -0.764326 0.453204 17 6 0 -3.420330 -0.237607 -1.803042 18 6 0 2.669097 -0.932659 1.066654 19 6 0 -5.270063 -0.968425 0.152999 20 6 0 -4.752101 -0.433390 -2.158057 21 6 0 -3.306603 2.438595 1.412912 22 6 0 2.416191 -1.173732 2.389668 23 6 0 -5.651865 -0.795529 -1.168824 24 6 0 3.973883 -0.574161 0.479471 25 6 0 -2.993500 3.608016 -0.292619 26 6 0 5.158072 -0.666462 1.223109 27 6 0 4.034244 -0.131924 -0.848378 28 6 0 6.375326 -0.316926 0.660559 29 6 0 5.247053 0.218620 -1.422300 30 6 0 6.420956 0.127793 -0.666381 31 6 0 7.681616 0.489278 -1.256088 32 1 0 -1.519499 -1.969435 1.057615 33 1 0 -0.343401 1.144280 1.131716 34 1 0 -1.718779 0.407372 1.993558 35 1 0 -0.125091 -2.073253 -1.666087 36 1 0 -1.773499 -2.650981 -1.336788 37 1 0 -0.383535 -3.455389 -0.583194 38 1 0 -1.026492 1.241681 -1.341737 39 1 0 -2.695114 0.039235 -2.559145 40 1 0 -5.980298 -1.248884 0.920531 41 1 0 -5.093706 -0.310269 -3.178584 42 1 0 -3.674655 1.985544 2.322991 43 1 0 3.095484 -1.143379 3.228639 44 1 0 -3.115065 4.364789 -1.054200 45 1 0 5.135349 -1.025082 2.246352 46 1 0 3.117370 -0.064694 -1.421866 47 1 0 7.289546 -0.391552 1.238404 48 1 0 5.290712 0.563037 -2.449416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740721 4.679108 0.000000 4 O 4.531299 4.239656 6.295504 0.000000 5 N 4.975469 3.364452 6.045417 2.987523 0.000000 6 N 2.561247 5.341367 8.682214 3.078007 4.876956 7 N 5.885803 4.488816 6.301692 2.864229 1.349055 8 N 7.044984 4.506022 5.880892 4.817537 2.186429 9 N 9.345259 12.848196 15.736993 9.505798 11.253893 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351333 2.387161 3.818178 12 C 3.569780 2.876074 6.369550 2.406329 1.450887 13 C 4.990078 2.363666 4.129338 2.416665 2.826817 14 C 3.953248 4.138979 6.363685 2.815962 5.007962 15 C 1.744572 4.162240 7.820734 2.981313 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282197 17 C 6.219565 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260922 9.942678 4.323668 5.696700 19 C 6.536528 2.337062 2.342682 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144161 4.593085 21 C 5.820158 3.387928 5.775734 4.225243 1.341441 22 C 1.715290 6.012011 10.129727 5.047108 5.832921 23 C 7.480432 3.588236 1.340386 4.991881 4.852385 24 C 3.981069 7.642225 11.096851 5.128686 6.701257 25 C 7.009107 4.999080 6.173610 4.079903 2.086752 26 C 4.698521 8.732679 12.401772 6.498273 7.843734 27 C 4.972869 8.058128 11.025040 4.852081 6.792945 28 C 6.073786 10.007771 13.503493 7.428423 8.888542 29 C 6.290298 9.423026 12.245514 6.034533 7.973373 30 C 6.755976 10.316420 13.431509 7.228062 8.945036 31 C 8.189677 11.715341 14.696612 8.467158 10.206925 32 H 2.789425 2.388257 6.068822 3.304396 4.041812 33 H 3.266485 3.868689 7.410787 2.536625 2.078904 34 H 3.217344 2.282697 6.429241 3.350206 2.061176 35 H 4.400416 4.969118 6.902013 2.509083 5.191868 36 H 4.818656 3.953020 5.428987 3.121182 5.134180 37 H 3.891858 4.676219 7.063294 3.836923 5.915730 38 H 5.159602 4.537283 6.320088 0.973348 2.547327 39 H 6.418898 4.489447 4.494679 2.348217 3.909477 40 H 6.953982 2.580216 2.608357 5.832386 4.986592 41 H 8.325985 5.190396 2.590270 4.773605 5.423678 42 H 5.677665 2.969941 5.834080 4.872680 2.128590 43 H 2.451439 6.818921 11.089975 6.079201 6.630710 44 H 7.964978 5.998182 6.591706 4.683112 3.127517 45 H 4.424202 8.706100 12.639433 6.988231 8.073367 46 H 4.904722 7.434096 10.098589 3.923626 6.120846 47 H 6.774718 10.869678 14.500013 8.468461 9.801588 48 H 7.116435 9.900597 12.364508 6.202308 8.288768 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960584 13.052121 0.000000 10 C 3.212864 2.969903 4.411971 10.374913 0.000000 11 C 2.488273 4.469068 5.834428 10.046927 1.555572 12 C 3.591299 2.427730 3.601601 10.460331 1.547726 13 C 4.647680 3.294072 4.151069 11.797865 1.531821 14 C 2.992469 5.403113 6.896007 10.062956 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082655 4.243378 12.911661 2.561610 17 C 5.450045 3.619079 4.525509 12.160050 2.551310 18 C 1.380651 6.098843 7.853446 6.862628 4.405065 19 C 6.840147 4.972795 4.702725 14.201485 3.854650 20 C 6.787304 4.587938 4.959972 13.510330 3.842446 21 C 6.101785 2.198885 1.322839 12.518656 3.526183 22 C 2.315790 6.493428 7.948684 7.761829 4.760175 23 C 7.360922 5.157991 5.022170 14.445917 4.320777 24 C 2.460618 6.875481 8.792211 5.387743 5.526987 25 C 6.532710 1.321998 1.355526 12.113143 4.072701 26 C 3.739834 8.073482 9.903042 4.831536 6.815495 27 C 2.842037 6.699572 8.797242 4.832310 5.589207 28 C 4.878037 8.966021 10.884240 3.509087 7.921414 29 C 4.226331 7.747023 9.885272 3.508827 6.890264 30 C 5.071021 8.819087 10.875213 2.595990 7.952591 31 C 6.474973 9.978692 12.060576 1.158044 9.282775 32 H 3.328705 4.933721 5.913551 10.941295 2.140817 33 H 3.035354 2.721088 4.204860 9.489674 2.159667 34 H 3.997066 3.302526 3.914461 11.067845 2.200609 35 H 2.751846 5.337168 7.093662 9.272201 2.809909 36 H 4.032470 5.492053 6.787176 11.025312 2.769114 37 H 3.215194 6.409157 7.848757 10.085266 3.494348 38 H 3.798356 2.055041 4.152644 9.742031 1.936747 39 H 5.212521 3.576127 4.907197 11.446006 2.725016 40 H 7.583193 5.776619 5.184801 15.052147 4.715175 41 H 7.523302 5.202405 5.604484 13.909106 4.717944 42 H 6.401402 3.226317 2.155155 13.074466 3.916603 43 H 3.358684 7.324019 8.676301 7.724979 5.770636 44 H 7.265861 2.101910 2.150981 12.362305 4.910844 45 H 4.092470 8.464407 10.136077 5.635982 7.100383 46 H 2.469716 5.934327 8.093914 5.651557 4.806067 47 H 5.842801 9.922947 11.779026 3.488853 8.902506 48 H 4.861626 7.895505 10.096649 3.487799 7.224759 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861649 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840991 4.494030 17 C 3.548534 3.660883 1.395490 3.583316 4.888722 18 C 3.670965 4.424883 5.880403 4.269851 2.216357 19 C 4.441313 4.372701 2.449605 4.854391 5.829366 20 C 4.723043 4.816340 2.436794 4.643023 6.144893 21 C 4.797910 2.527950 3.431167 6.002970 5.393878 22 C 3.914111 4.506013 6.162182 4.777047 2.434731 23 C 5.056830 5.074230 2.788956 5.162049 6.512679 24 C 4.940031 5.572433 7.019643 5.312294 3.585314 25 C 5.598238 3.473840 4.010419 6.515942 6.180156 26 C 6.159269 6.717903 8.317090 6.569238 4.720257 27 C 5.225180 5.824348 7.024708 5.364622 4.127703 28 C 7.354373 7.857426 9.422434 7.643463 5.971426 29 C 6.588556 7.106060 8.298937 6.631640 5.513348 30 C 7.537472 8.025570 9.413561 7.669334 6.301403 31 C 8.921390 9.363531 10.722141 8.981337 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203668 3.033279 35 H 2.160537 4.172175 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162246 4.697344 4.010189 1.092017 2.722435 38 H 3.227512 2.449938 2.685973 3.766270 3.750236 39 H 3.735004 3.917208 2.133553 3.577348 4.908378 40 H 5.159447 5.044433 3.426071 5.646107 6.479833 41 H 5.604012 5.735712 3.423558 5.339394 6.999062 42 H 4.941998 2.860827 3.752123 6.229915 5.528641 43 H 4.948877 5.363726 7.158860 5.825771 3.494298 44 H 6.457712 4.456933 4.797643 7.243117 7.037777 45 H 6.334156 6.888087 8.583634 6.863306 4.839148 46 H 4.580799 5.215219 6.173498 4.623035 3.727915 47 H 8.291573 8.765500 10.410273 8.612235 6.866429 48 H 7.060300 7.543160 8.550199 6.972261 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185373 6.869806 4.129205 4.805162 22 C 6.652098 7.247077 1.368373 8.007705 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745806 1.475049 9.258108 9.116972 25 C 4.534242 4.153598 7.384468 5.130802 4.785969 26 C 9.125761 9.106618 2.508054 10.487246 10.473689 27 C 8.099195 7.516197 2.484380 9.395350 8.888532 28 C 10.321739 10.101014 3.778911 11.674637 11.479451 29 C 9.422683 8.687729 3.763800 10.700485 10.047365 30 C 10.454064 9.913446 4.266663 11.770854 11.286152 31 C 11.808062 11.139153 5.704593 13.109402 12.500488 32 H 2.765944 3.846524 4.315012 3.985860 4.811414 33 H 4.123113 4.471007 3.659653 5.449166 5.722612 34 H 2.942032 4.210160 4.680629 4.229905 5.209975 35 H 4.551621 3.774513 4.071402 5.567805 4.933600 36 H 3.381423 2.958685 5.335337 4.156492 3.803192 37 H 4.574516 4.589583 4.290073 5.532190 5.540491 38 H 3.962718 2.851588 4.917873 5.012654 4.165622 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335486 4.693743 7.094892 3.997514 5.204990 43 H 7.567641 8.282153 2.213682 8.914737 9.544903 44 H 5.408491 4.672901 8.125116 5.877459 5.188537 45 H 9.249208 9.498281 2.735439 10.614044 10.840230 46 H 7.330488 6.551085 2.673395 8.581723 7.912427 47 H 11.257778 11.134429 4.655195 12.619614 12.511553 48 H 9.761864 8.771606 4.633866 10.983984 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756592 8.826066 0.000000 24 C 7.934323 2.536679 9.768362 0.000000 25 C 2.091511 7.702243 5.217839 8.162791 0.000000 26 C 9.018211 3.022597 11.072161 1.401364 9.328276 27 C 8.099940 3.766749 9.714101 1.400856 7.980301 28 C 10.094487 4.404393 12.174935 2.421960 10.202383 29 C 9.280719 4.948083 10.948935 2.422023 8.981698 30 C 10.212182 5.203032 12.118498 2.791753 10.044085 31 C 11.474509 6.616785 13.395525 4.229699 11.163015 32 H 4.769770 4.230505 4.838547 5.697218 5.924844 33 H 3.245748 3.817195 6.102060 4.692271 3.888669 34 H 2.642764 4.444634 5.188140 5.971789 4.134688 35 H 6.321315 4.869949 5.694303 4.863361 6.510837 36 H 5.984567 5.798469 4.302632 6.375294 6.461713 37 H 6.875158 4.677856 5.930693 5.330837 7.535784 38 H 3.770889 5.622248 5.057094 5.622973 3.251048 39 H 4.680607 7.217166 3.372270 7.354248 4.238204 40 H 4.581329 8.524379 2.163054 9.986766 5.829422 41 H 5.641970 9.388800 2.141532 9.781215 5.300246 42 H 1.081185 6.861770 4.882263 8.273499 3.152428 43 H 7.557388 1.079922 9.796672 2.941686 8.488271 44 H 3.135850 8.551622 5.751294 8.774882 1.080504 45 H 9.162872 2.726986 11.317248 2.161991 9.694852 46 H 7.454519 4.031056 8.803275 2.146684 7.218500 47 H 10.968981 5.068214 13.169588 3.406310 11.139192 48 H 9.609845 5.890328 11.100703 3.406705 9.085804 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805519 6.152505 8.075686 7.531520 8.391744 33 H 5.792526 4.971242 6.891909 6.215548 7.072689 34 H 7.002699 6.439310 8.235049 7.760576 8.567889 35 H 6.183715 4.662346 7.124141 5.845686 6.978162 36 H 7.651017 6.349335 8.708648 7.584858 8.678716 37 H 6.461444 5.534664 7.555069 6.775394 7.690722 38 H 6.961916 5.266995 7.824663 6.356926 7.560511 39 H 8.745055 6.945522 9.631523 8.025124 9.310915 40 H 11.157690 10.230722 12.393448 11.562691 12.577942 41 H 11.162470 9.422374 12.094534 10.502169 11.793663 42 H 9.287624 8.600487 10.443523 9.835960 10.691536 43 H 2.916140 4.304228 4.246813 5.302408 5.276914 44 H 9.947081 8.448397 10.720372 9.340837 10.442137 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398306 3.329253 0.000000 34 H 9.946574 2.562209 1.782545 0.000000 35 H 8.226746 3.061651 4.269413 4.699611 0.000000 36 H 9.963280 2.502436 4.747916 4.521916 1.777485 37 H 9.003324 2.488117 4.909123 4.831506 1.774753 38 H 8.740972 4.038715 2.567893 3.507069 3.450582 39 H 10.467905 4.300905 4.513772 4.670746 3.444587 40 H 13.942983 4.520698 6.127514 4.696287 6.453962 41 H 12.943884 5.785601 6.577218 6.217411 5.484787 42 H 12.000564 4.678433 3.636497 2.534680 6.707159 43 H 6.618985 5.166602 4.632105 5.206475 5.932547 44 H 11.472954 6.864983 4.778287 5.186482 7.124797 45 H 4.587358 6.825826 5.997103 7.006775 6.639132 46 H 4.600729 5.592533 4.467588 5.939386 3.821977 47 H 2.674336 8.951071 7.786658 9.075155 8.138859 48 H 2.673181 8.067940 6.701163 8.300434 6.074088 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095286 4.632513 2.390033 0.000000 40 H 4.975794 6.201097 5.988402 4.955787 0.000000 41 H 4.460373 6.230051 4.724911 2.501819 4.297649 42 H 6.205299 6.991504 4.582176 5.346295 4.212410 43 H 6.842732 5.655000 6.600571 8.272125 9.365271 44 H 7.148475 8.296884 3.768106 4.599091 6.604729 45 H 7.950762 6.661141 7.482037 9.248877 11.196673 46 H 5.533237 4.945353 4.345645 5.923612 9.468722 47 H 9.688932 8.460584 8.858953 10.691136 13.301308 48 H 7.840339 7.199139 6.449385 8.003738 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431175 7.512998 0.000000 44 H 5.503108 4.168857 9.340960 0.000000 45 H 11.600623 9.310527 2.267141 10.392963 0.000000 46 H 8.400484 8.022409 4.774017 7.654982 4.295394 47 H 13.147673 11.271229 4.702811 11.667679 2.461277 48 H 10.446553 10.255593 6.322277 9.330435 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732020392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1473 493. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000791 -0.000003209 -0.000002017 2 9 0.000000460 -0.000002406 -0.000000181 3 9 -0.000000308 0.000001283 0.000000610 4 8 -0.000000362 0.000001316 0.000000641 5 7 0.000000063 -0.000001077 0.000003170 6 7 -0.000000068 -0.000000299 -0.000001549 7 7 -0.000000325 0.000000237 0.000004040 8 7 -0.000000094 -0.000001202 0.000005289 9 7 -0.000000543 0.000002750 -0.000001064 10 6 0.000000000 -0.000000015 0.000000289 11 6 0.000000193 -0.000000437 -0.000001534 12 6 0.000000210 -0.000001371 0.000001507 13 6 -0.000000099 0.000000304 0.000000287 14 6 -0.000000028 0.000001010 -0.000002753 15 6 0.000000477 -0.000000966 -0.000001737 16 6 0.000000197 -0.000000887 0.000000165 17 6 -0.000000393 0.000001931 0.000000713 18 6 0.000000179 -0.000001095 -0.000001741 19 6 0.000000144 -0.000000605 0.000000254 20 6 -0.000000500 0.000002262 0.000000736 21 6 0.000000176 -0.000002060 0.000003825 22 6 0.000000666 -0.000002801 -0.000001756 23 6 -0.000000243 0.000000987 0.000000522 24 6 0.000000241 -0.000000310 -0.000001562 25 6 -0.000000358 0.000000113 0.000005237 26 6 0.000000493 -0.000001104 -0.000001933 27 6 -0.000000195 0.000001336 -0.000001198 28 6 0.000000158 -0.000000297 -0.000001942 29 6 -0.000000227 0.000002089 -0.000000872 30 6 -0.000000186 0.000001280 -0.000001330 31 6 -0.000000392 0.000002066 -0.000001159 32 1 0.000000431 -0.000001422 -0.000001948 33 1 0.000000183 -0.000001456 0.000001606 34 1 0.000000459 -0.000002565 0.000001004 35 1 -0.000000259 0.000002006 -0.000002392 36 1 -0.000000139 0.000001479 -0.000002706 37 1 0.000000110 0.000000663 -0.000004033 38 1 -0.000000442 0.000001558 0.000001863 39 1 -0.000000623 0.000002916 0.000000815 40 1 0.000000311 -0.000001601 0.000000053 41 1 -0.000000770 0.000003486 0.000000978 42 1 0.000000417 -0.000003141 0.000003445 43 1 0.000000899 -0.000003742 -0.000002039 44 1 -0.000000589 0.000001051 0.000006212 45 1 0.000000610 -0.000002359 -0.000002403 46 1 -0.000000375 0.000001924 -0.000000743 47 1 0.000000309 -0.000000965 -0.000002168 48 1 -0.000000661 0.000003345 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001707 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 0.000000047 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 DE= 1.27D-11 DEPred=-1.89D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.10144118D-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: 0.55959 0.44041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64723 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71733 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 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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=-6.868079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550696 2.613056 2 9 0 -3.555458 -0.924269 1.740460 3 9 0 -6.938800 -0.986724 -1.491126 4 8 0 -0.783505 0.306802 -1.221876 5 7 0 -2.203781 2.004654 0.784467 6 7 0 1.569204 -1.036956 0.238671 7 7 0 -1.994668 2.742601 -0.325332 8 7 0 -3.829723 3.466297 0.764783 9 7 0 8.696817 0.780413 -1.731140 10 6 0 -1.506663 -0.179500 -0.116717 11 6 0 -0.867567 -1.537868 0.290955 12 6 0 -1.387734 0.834068 1.046895 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783455 -2.491136 -0.903793 15 6 0 0.498720 -1.349539 0.899598 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420328 -0.237606 -1.803042 18 6 0 2.669098 -0.932660 1.066653 19 6 0 -5.270064 -0.968424 0.152997 20 6 0 -4.752100 -0.433387 -2.158058 21 6 0 -3.306605 2.438592 1.412912 22 6 0 2.416192 -1.173735 2.389668 23 6 0 -5.651865 -0.795527 -1.168826 24 6 0 3.973883 -0.574161 0.479470 25 6 0 -2.993497 3.608018 -0.292615 26 6 0 5.158071 -0.666451 1.223111 27 6 0 4.034244 -0.131935 -0.848382 28 6 0 6.375325 -0.316916 0.660561 29 6 0 5.247054 0.218610 -1.422305 30 6 0 6.420955 0.127794 -0.666383 31 6 0 7.681615 0.489279 -1.256090 32 1 0 -1.519499 -1.969437 1.057615 33 1 0 -0.343402 1.144278 1.131720 34 1 0 -1.718781 0.407370 1.993560 35 1 0 -0.125091 -2.073253 -1.666087 36 1 0 -1.773499 -2.650980 -1.336789 37 1 0 -0.383536 -3.455389 -0.583195 38 1 0 -1.026491 1.241681 -1.341735 39 1 0 -2.695112 0.039238 -2.559144 40 1 0 -5.980299 -1.248883 0.920528 41 1 0 -5.093704 -0.310265 -3.178586 42 1 0 -3.674661 1.985539 2.322988 43 1 0 3.095485 -1.143383 3.228638 44 1 0 -3.115059 4.364794 -1.054194 45 1 0 5.135347 -1.025063 2.246357 46 1 0 3.117372 -0.064713 -1.421872 47 1 0 7.289543 -0.391533 1.238408 48 1 0 5.290712 0.563019 -2.449423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975470 3.364453 6.045417 2.987524 0.000000 6 N 2.561247 5.341369 8.682214 3.078007 4.876957 7 N 5.885803 4.488819 6.301696 2.864231 1.349055 8 N 7.044986 4.506022 5.880890 4.817537 2.186429 9 N 9.345260 12.848198 15.736991 9.505797 11.253892 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351333 2.387160 3.818179 12 C 3.569781 2.876075 6.369549 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953248 4.138979 6.363685 2.815961 5.007962 15 C 1.744572 4.162242 7.820735 2.981312 4.308989 16 C 5.225166 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754445 3.633582 18 C 2.535022 6.260925 9.942678 4.323667 5.696700 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593085 21 C 5.820161 3.387927 5.775731 4.225242 1.341441 22 C 1.715290 6.012014 10.129729 5.047108 5.832922 23 C 7.480434 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642227 11.096851 5.128686 6.701257 25 C 7.009108 4.999082 6.173613 4.079904 2.086752 26 C 4.698521 8.732681 12.401772 6.498271 7.843729 27 C 4.972870 8.058131 11.025039 4.852082 6.792950 28 C 6.073786 10.007772 13.503492 7.428421 8.888538 29 C 6.290298 9.423028 12.245513 6.034533 7.973377 30 C 6.755977 10.316421 13.431508 7.228061 8.945035 31 C 8.189678 11.715342 14.696611 8.467157 10.206924 32 H 2.789425 2.388259 6.068824 3.304396 4.041813 33 H 3.266484 3.868689 7.410787 2.536626 2.078904 34 H 3.217347 2.282697 6.429240 3.350206 2.061176 35 H 4.400415 4.969119 6.902013 2.509083 5.191868 36 H 4.818656 3.953020 5.428987 3.121181 5.134180 37 H 3.891857 4.676220 7.063295 3.836922 5.915731 38 H 5.159602 4.537283 6.320087 0.973348 2.547328 39 H 6.418898 4.489447 4.494680 2.348216 3.909477 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423679 42 H 5.677669 2.969938 5.834074 4.872678 2.128590 43 H 2.451438 6.818924 11.089976 6.079200 6.630711 44 H 7.964979 5.998185 6.591710 4.683113 3.127517 45 H 4.424201 8.706101 12.639434 6.988228 8.073359 46 H 4.904723 7.434100 10.098588 3.923629 6.120857 47 H 6.774718 10.869679 14.500012 8.468458 9.801581 48 H 7.116436 9.900600 12.364506 6.202309 8.288775 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960580 13.052119 0.000000 10 C 3.212864 2.969906 4.411971 10.374912 0.000000 11 C 2.488273 4.469069 5.834428 10.046927 1.555572 12 C 3.591300 2.427730 3.601601 10.460331 1.547726 13 C 4.647680 3.294076 4.151069 11.797864 1.531821 14 C 2.992469 5.403115 6.896007 10.062956 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514755 4.082659 4.243379 12.911661 2.561610 17 C 5.450045 3.619083 4.525508 12.160047 2.551309 18 C 1.380651 6.098842 7.853446 6.862628 4.405065 19 C 6.840147 4.972798 4.702724 14.201484 3.854650 20 C 6.787304 4.587942 4.959971 13.510327 3.842446 21 C 6.101786 2.198885 1.322839 12.518657 3.526182 22 C 2.315790 6.493427 7.948686 7.761829 4.760175 23 C 7.360922 5.157995 5.022169 14.445915 4.320777 24 C 2.460618 6.875479 8.792211 5.387743 5.526987 25 C 6.532709 1.321998 1.355525 12.113139 4.072703 26 C 3.739835 8.073474 9.903036 4.831536 6.815494 27 C 2.842037 6.699576 8.797247 4.832310 5.589209 28 C 4.878037 8.966014 10.884235 3.509087 7.921413 29 C 4.226330 7.747026 9.885277 3.508827 6.890265 30 C 5.071021 8.819084 10.875213 2.595990 7.952591 31 C 6.474973 9.978688 12.060576 1.158044 9.282775 32 H 3.328705 4.933723 5.913551 10.941295 2.140817 33 H 3.035355 2.721087 4.204860 9.489675 2.159667 34 H 3.997068 3.302526 3.914461 11.067847 2.200609 35 H 2.751845 5.337170 7.093662 9.272200 2.809909 36 H 4.032470 5.492056 6.787175 11.025311 2.769114 37 H 3.215194 6.409159 7.848757 10.085266 3.494348 38 H 3.798355 2.055043 4.152643 9.742029 1.936747 39 H 5.212519 3.576131 4.907196 11.446003 2.725015 40 H 7.583194 5.776623 5.184801 15.052147 4.715175 41 H 7.523301 5.202409 5.604482 13.909102 4.717944 42 H 6.401404 3.226317 2.155155 13.074469 3.916601 43 H 3.358685 7.324017 8.676303 7.724980 5.770636 44 H 7.265860 2.101910 2.150981 12.362299 4.910845 45 H 4.092472 8.464396 10.136068 5.635982 7.100381 46 H 2.469714 5.934337 8.093925 5.651557 4.806070 47 H 5.842801 9.922936 11.779018 3.488853 8.902504 48 H 4.861625 7.895511 10.096657 3.487799 7.224761 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548534 3.660883 1.395490 3.583316 4.888721 18 C 3.670965 4.424884 5.880403 4.269851 2.216357 19 C 4.441314 4.372701 2.449605 4.854392 5.829367 20 C 4.723044 4.816339 2.436794 4.643023 6.144893 21 C 4.797909 2.527950 3.431165 6.002969 5.393879 22 C 3.914111 4.506014 6.162182 4.777046 2.434731 23 C 5.056831 5.074230 2.788956 5.162049 6.512680 24 C 4.940031 5.572434 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180156 26 C 6.159270 6.717900 8.317089 6.569241 4.720257 27 C 5.225179 5.824353 7.024708 5.364618 4.127703 28 C 7.354374 7.857423 9.422433 7.643465 5.971427 29 C 6.588555 7.106064 8.298937 6.631637 5.513348 30 C 7.537472 8.025570 9.413560 7.669334 6.301404 31 C 8.921390 9.363532 10.722140 8.981336 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750236 39 H 3.735003 3.917207 2.133553 3.577347 4.908377 40 H 5.159448 5.044433 3.426071 5.646108 6.479834 41 H 5.604012 5.735712 3.423558 5.339394 6.999062 42 H 4.941997 2.860827 3.752119 6.229913 5.528643 43 H 4.948877 5.363727 7.158861 5.825770 3.494298 44 H 6.457714 4.456933 4.797647 7.243119 7.037777 45 H 6.334158 6.888082 8.583632 6.863311 4.839149 46 H 4.580797 5.215228 6.173499 4.623028 3.727914 47 H 8.291574 8.765496 10.410272 8.612239 6.866430 48 H 7.060298 7.543166 8.550200 6.972255 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185371 6.869808 4.129203 4.805159 22 C 6.652100 7.247077 1.368373 8.007707 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258108 9.116970 25 C 4.534244 4.153601 7.384466 5.130804 4.785971 26 C 9.125762 9.106616 2.508054 10.487246 10.473687 27 C 8.099196 7.516196 2.484380 9.395351 8.888531 28 C 10.321739 10.101012 3.778911 11.674637 11.479450 29 C 9.422684 8.687727 3.763800 10.700485 10.047363 30 C 10.454065 9.913444 4.266663 11.770854 11.286150 31 C 11.808062 11.139151 5.704593 13.109402 12.500486 32 H 2.765945 3.846524 4.315012 3.985862 4.811415 33 H 4.123113 4.471007 3.659653 5.449166 5.722612 34 H 2.942032 4.210159 4.680632 4.229904 5.209974 35 H 4.551621 3.774513 4.071402 5.567805 4.933600 36 H 3.381422 2.958685 5.335337 4.156492 3.803192 37 H 4.574516 4.589582 4.290074 5.532190 5.540492 38 H 3.962718 2.851588 4.917872 5.012654 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335482 4.693738 7.094894 3.997508 5.204984 43 H 7.567642 8.282153 2.213682 8.914739 9.544903 44 H 5.408495 4.672905 8.125113 5.877463 5.188541 45 H 9.249208 9.498279 2.735439 10.614045 10.840230 46 H 7.330489 6.551084 2.673395 8.581724 7.912426 47 H 11.257777 11.134427 4.655195 12.619614 12.511551 48 H 9.761865 8.771604 4.633866 10.983984 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837643 0.000000 23 C 4.756589 8.826067 0.000000 24 C 7.934324 2.536679 9.768362 0.000000 25 C 2.091511 7.702242 5.217842 8.162789 0.000000 26 C 9.018208 3.022597 11.072161 1.401364 9.328268 27 C 8.099946 3.766750 9.714101 1.400856 7.980305 28 C 10.094485 4.404393 12.174934 2.421961 10.202376 29 C 9.280725 4.948084 10.948934 2.422023 8.981701 30 C 10.212183 5.203033 12.118496 2.791753 10.044082 31 C 11.474510 6.616785 13.395523 4.229699 11.163012 32 H 4.769770 4.230505 4.838549 5.697218 5.924846 33 H 3.245749 3.817195 6.102060 4.692271 3.888669 34 H 2.642764 4.444637 5.188140 5.971791 4.134688 35 H 6.321314 4.869949 5.694302 4.863361 6.510838 36 H 5.984565 5.798469 4.302632 6.375294 6.461715 37 H 6.875158 4.677856 5.930693 5.330837 7.535785 38 H 3.770888 5.622247 5.057094 5.622971 3.251049 39 H 4.680605 7.217165 3.372270 7.354246 4.238205 40 H 4.581327 8.524382 2.163054 9.986767 5.829425 41 H 5.641966 9.388800 2.141532 9.781213 5.300249 42 H 1.081185 6.861774 4.882256 8.273502 3.152428 43 H 7.557391 1.079922 9.796674 2.941687 8.488270 44 H 3.135850 8.551621 5.751298 8.774878 1.080504 45 H 9.162865 2.726985 11.317248 2.161991 9.694840 46 H 7.454530 4.031057 8.803274 2.146684 7.218510 47 H 10.968975 5.068214 13.169587 3.406310 11.139181 48 H 9.609853 5.890329 11.100701 3.406705 9.085811 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805520 6.152504 8.075687 7.531520 8.391744 33 H 5.792521 4.971249 6.891906 6.215553 7.072690 34 H 7.002698 6.439315 8.235048 7.760581 8.567892 35 H 6.183718 4.662341 7.124143 5.845683 6.978162 36 H 7.651020 6.349332 8.708650 7.584855 8.678716 37 H 6.461449 5.534659 7.555074 6.775390 7.690723 38 H 6.961912 5.266997 7.824659 6.356927 7.560509 39 H 8.745053 6.945520 9.631520 8.025122 9.310912 40 H 11.157691 10.230723 12.393449 11.562692 12.577943 41 H 11.162468 9.422371 12.094532 10.502166 11.793660 42 H 9.287623 8.600494 10.443523 9.835967 10.691540 43 H 2.916139 4.304229 4.246813 5.302409 5.276915 44 H 9.947071 8.448400 10.720362 9.340839 10.442132 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398307 3.329252 0.000000 34 H 9.946577 2.562209 1.782545 0.000000 35 H 8.226745 3.061651 4.269414 4.699612 0.000000 36 H 9.963279 2.502437 4.747916 4.521916 1.777485 37 H 9.003325 2.488117 4.909123 4.831506 1.774753 38 H 8.740970 4.038715 2.567894 3.507069 3.450581 39 H 10.467902 4.300906 4.513772 4.670745 3.444586 40 H 13.942983 4.520700 6.127514 4.696287 6.453962 41 H 12.943880 5.785602 6.577218 6.217410 5.484787 42 H 12.000567 4.678432 3.636499 2.534680 6.707157 43 H 6.618986 5.166602 4.632106 5.206478 5.932546 44 H 11.472948 6.864986 4.778286 5.186482 7.124799 45 H 4.587358 6.825828 5.997095 7.006771 6.639137 46 H 4.600729 5.592531 4.467600 5.939395 3.821968 47 H 2.674336 8.951072 7.786652 9.075153 8.138862 48 H 2.673181 8.067939 6.701171 8.300441 6.074082 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095286 4.632513 2.390032 0.000000 40 H 4.975794 6.201098 5.988402 4.955787 0.000000 41 H 4.460373 6.230051 4.724910 2.501819 4.297649 42 H 6.205296 6.991502 4.582175 5.346291 4.212404 43 H 6.842732 5.655000 6.600570 8.272124 9.365274 44 H 7.148477 8.296886 3.768107 4.599094 6.604733 45 H 7.950767 6.661150 7.482031 9.248875 11.196674 46 H 5.533230 4.945343 4.345651 5.923611 9.468723 47 H 9.688936 8.460591 8.858948 10.691133 13.301309 48 H 7.840333 7.199132 6.449389 8.003735 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127945 0.000000 43 H 10.431175 7.513004 0.000000 44 H 5.503112 4.168857 9.340959 0.000000 45 H 11.600622 9.310523 2.267138 10.392949 0.000000 46 H 8.400482 8.022420 4.774019 7.654992 4.295394 47 H 13.147671 11.271227 4.702810 11.667665 2.461277 48 H 10.446549 10.255603 6.322279 9.330442 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730669757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1447 732. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000764 -0.000003131 -0.000002001 2 9 0.000000499 -0.000002423 -0.000000213 3 9 -0.000000335 0.000001271 0.000000604 4 8 -0.000000311 0.000001461 0.000000696 5 7 0.000000020 -0.000001140 0.000003055 6 7 -0.000000219 -0.000000217 -0.000001504 7 7 -0.000000312 0.000000120 0.000003980 8 7 -0.000000122 -0.000001233 0.000005312 9 7 -0.000000587 0.000002724 -0.000001029 10 6 -0.000000087 -0.000000007 0.000000295 11 6 0.000000209 -0.000000407 -0.000001496 12 6 0.000000196 -0.000001413 0.000001467 13 6 -0.000000172 0.000000344 0.000000369 14 6 -0.000000031 0.000001026 -0.000002751 15 6 0.000000634 -0.000001067 -0.000001826 16 6 0.000000249 -0.000000836 0.000000134 17 6 -0.000000372 0.000001918 0.000000733 18 6 0.000000119 -0.000001185 -0.000001793 19 6 0.000000137 -0.000000610 0.000000249 20 6 -0.000000492 0.000002268 0.000000705 21 6 0.000000283 -0.000002012 0.000003934 22 6 0.000000658 -0.000002815 -0.000001681 23 6 -0.000000242 0.000000977 0.000000544 24 6 0.000000293 -0.000000296 -0.000001547 25 6 -0.000000323 0.000000117 0.000005231 26 6 0.000000577 -0.000001147 -0.000001914 27 6 -0.000000203 0.000001419 -0.000001264 28 6 0.000000147 -0.000000352 -0.000001966 29 6 -0.000000242 0.000002142 -0.000000863 30 6 -0.000000250 0.000001254 -0.000001276 31 6 -0.000000280 0.000002113 -0.000001234 32 1 0.000000399 -0.000001428 -0.000001931 33 1 0.000000166 -0.000001429 0.000001586 34 1 0.000000474 -0.000002580 0.000001001 35 1 -0.000000267 0.000001994 -0.000002389 36 1 -0.000000129 0.000001474 -0.000002701 37 1 0.000000112 0.000000666 -0.000004033 38 1 -0.000000415 0.000001538 0.000001869 39 1 -0.000000657 0.000002901 0.000000812 40 1 0.000000309 -0.000001603 0.000000057 41 1 -0.000000773 0.000003485 0.000000970 42 1 0.000000421 -0.000003124 0.000003447 43 1 0.000000912 -0.000003731 -0.000002032 44 1 -0.000000607 0.000001041 0.000006197 45 1 0.000000604 -0.000002411 -0.000002414 46 1 -0.000000392 0.000001964 -0.000000723 47 1 0.000000312 -0.000001014 -0.000002179 48 1 -0.000000671 0.000003391 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001709 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 0.000000057 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 DE= -1.36D-11 DEPred=-6.87D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.37208613D-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: 0.49514 0.50486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.095134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550698 2.613056 2 9 0 -3.555457 -0.924269 1.740460 3 9 0 -6.938801 -0.986723 -1.491123 4 8 0 -0.783506 0.306800 -1.221878 5 7 0 -2.203780 2.004654 0.784464 6 7 0 1.569203 -1.036956 0.238671 7 7 0 -1.994669 2.742597 -0.325338 8 7 0 -3.829720 3.466299 0.764781 9 7 0 8.696816 0.780417 -1.731137 10 6 0 -1.506663 -0.179501 -0.116718 11 6 0 -0.867568 -1.537869 0.290955 12 6 0 -1.387733 0.834068 1.046893 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783455 -2.491138 -0.903793 15 6 0 0.498719 -1.349540 0.899598 16 6 0 -3.934628 -0.764326 0.453204 17 6 0 -3.420330 -0.237606 -1.803041 18 6 0 2.669097 -0.932661 1.066653 19 6 0 -5.270063 -0.968424 0.152999 20 6 0 -4.752102 -0.433387 -2.158057 21 6 0 -3.306601 2.438595 1.412912 22 6 0 2.416192 -1.173737 2.389668 23 6 0 -5.651866 -0.795526 -1.168824 24 6 0 3.973882 -0.574161 0.479470 25 6 0 -2.993497 3.608016 -0.292620 26 6 0 5.158072 -0.666457 1.223110 27 6 0 4.034243 -0.131929 -0.848380 28 6 0 6.375325 -0.316920 0.660560 29 6 0 5.247053 0.218618 -1.422302 30 6 0 6.420955 0.127796 -0.666381 31 6 0 7.681615 0.489283 -1.256088 32 1 0 -1.519500 -1.969437 1.057616 33 1 0 -0.343401 1.144278 1.131717 34 1 0 -1.718779 0.407372 1.993558 35 1 0 -0.125091 -2.073255 -1.666086 36 1 0 -1.773499 -2.650982 -1.336788 37 1 0 -0.383537 -3.455391 -0.583194 38 1 0 -1.026491 1.241679 -1.341738 39 1 0 -2.695114 0.039236 -2.559145 40 1 0 -5.980298 -1.248883 0.920531 41 1 0 -5.093706 -0.310265 -3.178584 42 1 0 -3.674654 1.985545 2.322990 43 1 0 3.095485 -1.143385 3.228638 44 1 0 -3.115060 4.364790 -1.054201 45 1 0 5.135348 -1.025074 2.246354 46 1 0 3.117370 -0.064702 -1.421869 47 1 0 7.289544 -0.391541 1.238406 48 1 0 5.290711 0.563032 -2.449418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531300 4.239656 6.295503 0.000000 5 N 4.975472 3.364454 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682214 3.078006 4.876955 7 N 5.885806 4.488818 6.301692 2.864229 1.349055 8 N 7.044988 4.506024 5.880892 4.817538 2.186429 9 N 9.345259 12.848196 15.736992 9.505796 11.253889 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569783 2.876075 6.369549 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953247 4.138979 6.363686 2.815961 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942678 4.323668 5.696699 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593084 21 C 5.820161 3.387930 5.775733 4.225243 1.341441 22 C 1.715290 6.012012 10.129728 5.047109 5.832923 23 C 7.480434 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642226 11.096851 5.128686 6.701255 25 C 7.009110 4.999082 6.173610 4.079903 2.086752 26 C 4.698521 8.732680 12.401772 6.498272 7.843730 27 C 4.972870 8.058129 11.025039 4.852081 6.792945 28 C 6.073786 10.007771 13.503493 7.428422 8.888538 29 C 6.290298 9.423026 12.245514 6.034532 7.973371 30 C 6.755977 10.316419 13.431509 7.228061 8.945032 31 C 8.189678 11.715340 14.696612 8.467156 10.206921 32 H 2.789425 2.388258 6.068824 3.304396 4.041813 33 H 3.266487 3.868689 7.410787 2.536626 2.078904 34 H 3.217348 2.282698 6.429240 3.350206 2.061176 35 H 4.400414 4.969118 6.902014 2.509082 5.191868 36 H 4.818655 3.953020 5.428989 3.121180 5.134180 37 H 3.891856 4.676219 7.063296 3.836922 5.915730 38 H 5.159603 4.537283 6.320087 0.973348 2.547328 39 H 6.418899 4.489447 4.494680 2.348216 3.909475 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423677 42 H 5.677669 2.969943 5.834079 4.872680 2.128590 43 H 2.451439 6.818923 11.089976 6.079202 6.630712 44 H 7.964981 5.998185 6.591706 4.683113 3.127517 45 H 4.424201 8.706100 12.639434 6.988229 8.073362 46 H 4.904723 7.434097 10.098589 3.923626 6.120848 47 H 6.774718 10.869678 14.500013 8.468460 9.801583 48 H 7.116436 9.900597 12.364507 6.202307 8.288768 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614845 10.960579 13.052114 0.000000 10 C 3.212863 2.969904 4.411971 10.374912 0.000000 11 C 2.488272 4.469068 5.834429 10.046927 1.555572 12 C 3.591299 2.427730 3.601601 10.460328 1.547726 13 C 4.647679 3.294073 4.151070 11.797864 1.531821 14 C 2.992469 5.403114 6.896008 10.062958 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082656 4.243380 12.911660 2.561610 17 C 5.450045 3.619078 4.525508 12.160048 2.551310 18 C 1.380651 6.098842 7.853445 6.862628 4.405064 19 C 6.840147 4.972795 4.702726 14.201484 3.854650 20 C 6.787304 4.587937 4.959972 13.510329 3.842446 21 C 6.101784 2.198885 1.322839 12.518651 3.526184 22 C 2.315790 6.493429 7.948686 7.761829 4.760175 23 C 7.360922 5.157991 5.022170 14.445915 4.320777 24 C 2.460619 6.875479 8.792209 5.387743 5.526986 25 C 6.532708 1.321998 1.355526 12.113137 4.072702 26 C 3.739835 8.073478 9.903037 4.831535 6.815494 27 C 2.842037 6.699571 8.797241 4.832310 5.589207 28 C 4.878037 8.966016 10.884234 3.509087 7.921413 29 C 4.226331 7.747021 9.885270 3.508827 6.890263 30 C 5.071022 8.819083 10.875209 2.595990 7.952590 31 C 6.474974 9.978687 12.060571 1.158044 9.282774 32 H 3.328705 4.933722 5.913552 10.941296 2.140817 33 H 3.035353 2.721088 4.204860 9.489671 2.159667 34 H 3.997066 3.302526 3.914461 11.067843 2.200609 35 H 2.751845 5.337168 7.093663 9.272202 2.809909 36 H 4.032470 5.492053 6.787176 11.025313 2.769114 37 H 3.215195 6.409157 7.848758 10.085269 3.494348 38 H 3.798355 2.055041 4.152644 9.742027 1.936747 39 H 5.212520 3.576126 4.907196 11.446004 2.725015 40 H 7.583193 5.776620 5.184803 15.052146 4.715175 41 H 7.523302 5.202404 5.604482 13.909105 4.717944 42 H 6.401401 3.226317 2.155155 13.074462 3.916603 43 H 3.358685 7.324020 8.676304 7.724979 5.770637 44 H 7.265859 2.101910 2.150981 12.362298 4.910844 45 H 4.092471 8.464402 10.136071 5.635982 7.100382 46 H 2.469715 5.934329 8.093916 5.651557 4.806067 47 H 5.842801 9.922940 11.779019 3.488852 8.902505 48 H 4.861626 7.895504 10.096648 3.487798 7.224759 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424883 5.880402 4.269851 2.216356 19 C 4.441314 4.372701 2.449605 4.854392 5.829367 20 C 4.723044 4.816339 2.436794 4.643024 6.144893 21 C 4.797910 2.527950 3.431168 6.002971 5.393879 22 C 3.914111 4.506015 6.162183 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512680 24 C 4.940031 5.572432 7.019642 5.312295 3.585314 25 C 5.598239 3.473840 4.010420 6.515942 6.180156 26 C 6.159270 6.717900 8.317089 6.569240 4.720257 27 C 5.225180 5.824348 7.024708 5.364621 4.127703 28 C 7.354374 7.857423 9.422433 7.643465 5.971427 29 C 6.588556 7.106060 8.298937 6.631640 5.513348 30 C 7.537473 8.025568 9.413560 7.669335 6.301404 31 C 8.921390 9.363529 10.722140 8.981338 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735004 3.917207 2.133553 3.577349 4.908378 40 H 5.159447 5.044433 3.426071 5.646108 6.479833 41 H 5.604013 5.735712 3.423558 5.339396 6.999063 42 H 4.941998 2.860827 3.752123 6.229916 5.528642 43 H 4.948877 5.363728 7.158861 5.825770 3.494298 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334157 6.888084 8.583633 6.863309 4.839148 46 H 4.580799 5.215221 6.173498 4.623033 3.727915 47 H 8.291574 8.765497 10.410272 8.612238 6.866429 48 H 7.060299 7.543160 8.550199 6.972260 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402082 4.185372 6.869806 4.129206 4.805161 22 C 6.652099 7.247077 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534243 4.153598 7.384466 5.130803 4.785968 26 C 9.125761 9.106617 2.508055 10.487246 10.473688 27 C 8.099195 7.516196 2.484381 9.395350 8.888531 28 C 10.321739 10.101013 3.778912 11.674637 11.479451 29 C 9.422683 8.687728 3.763800 10.700485 10.047365 30 C 10.454064 9.913445 4.266663 11.770853 11.286151 31 C 11.808061 11.139151 5.704593 13.109401 12.500487 32 H 2.765945 3.846524 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659652 5.449166 5.722612 34 H 2.942032 4.210159 4.680630 4.229904 5.209974 35 H 4.551621 3.774514 4.071402 5.567806 4.933602 36 H 3.381423 2.958686 5.335337 4.156492 3.803194 37 H 4.574516 4.589583 4.290074 5.532190 5.540493 38 H 3.962718 2.851587 4.917873 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335487 4.693742 7.094892 3.997514 5.204988 43 H 7.567642 8.282154 2.213682 8.914738 9.544904 44 H 5.408493 4.672901 8.125114 5.877460 5.188536 45 H 9.249208 9.498280 2.735439 10.614044 10.840230 46 H 7.330488 6.551084 2.673395 8.581723 7.912426 47 H 11.257777 11.134428 4.655195 12.619613 12.511552 48 H 9.761863 8.771605 4.633866 10.983983 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756592 8.826067 0.000000 24 C 7.934321 2.536680 9.768362 0.000000 25 C 2.091511 7.702244 5.217839 8.162788 0.000000 26 C 9.018207 3.022597 11.072161 1.401365 9.328271 27 C 8.099940 3.766750 9.714101 1.400856 7.980300 28 C 10.094483 4.404393 12.174934 2.421961 10.202377 29 C 9.280718 4.948084 10.948934 2.422023 8.981696 30 C 10.212179 5.203033 12.118497 2.791753 10.044080 31 C 11.474505 6.616785 13.395524 4.229699 11.163009 32 H 4.769771 4.230505 4.838548 5.697218 5.924845 33 H 3.245748 3.817196 6.102060 4.692269 3.888670 34 H 2.642763 4.444636 5.188140 5.971789 4.134688 35 H 6.321315 4.869948 5.694304 4.863361 6.510838 36 H 5.984567 5.798469 4.302633 6.375294 6.461714 37 H 6.875159 4.677855 5.930694 5.330838 7.535784 38 H 3.770889 5.622249 5.057094 5.622971 3.251049 39 H 4.680606 7.217167 3.372270 7.354247 4.238202 40 H 4.581331 8.524380 2.163054 9.986766 5.829424 41 H 5.641968 9.388800 2.141532 9.781215 5.300245 42 H 1.081185 6.861772 4.882262 8.273498 3.152428 43 H 7.557390 1.079922 9.796674 2.941687 8.488273 44 H 3.135850 8.551623 5.751294 8.774879 1.080504 45 H 9.162867 2.726985 11.317249 2.161991 9.694846 46 H 7.454521 4.031057 8.803274 2.146684 7.218501 47 H 10.968975 5.068214 13.169588 3.406310 11.139185 48 H 9.609844 5.890329 11.100702 3.406705 9.085803 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805520 6.152505 8.075687 7.531520 8.391744 33 H 5.792522 4.971243 6.891905 6.215547 7.072687 34 H 7.002698 6.439311 8.235047 7.760576 8.567888 35 H 6.183717 4.662345 7.124143 5.845686 6.978163 36 H 7.651019 6.349334 8.708650 7.584858 8.678717 37 H 6.461448 5.534664 7.555073 6.775395 7.690725 38 H 6.961914 5.266994 7.824660 6.356925 7.560509 39 H 8.745054 6.945521 9.631522 8.025123 9.310913 40 H 11.157691 10.230722 12.393448 11.562691 12.577942 41 H 11.162470 9.422373 12.094533 10.502168 11.793662 42 H 9.287621 8.600487 10.443519 9.835959 10.691534 43 H 2.916139 4.304229 4.246813 5.302409 5.276915 44 H 9.947075 8.448395 10.720365 9.340834 10.442131 45 H 1.084505 3.404045 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398304 3.329253 0.000000 34 H 9.946573 2.562210 1.782545 0.000000 35 H 8.226747 3.061651 4.269413 4.699611 0.000000 36 H 9.963281 2.502437 4.747916 4.521916 1.777485 37 H 9.003327 2.488117 4.909123 4.831506 1.774753 38 H 8.740969 4.038715 2.567894 3.507069 3.450581 39 H 10.467903 4.300906 4.513771 4.670745 3.444588 40 H 13.942982 4.520699 6.127515 4.696287 6.453962 41 H 12.943882 5.785602 6.577217 6.217410 5.484789 42 H 12.000560 4.678434 3.636497 2.534680 6.707159 43 H 6.618985 5.166602 4.632107 5.206477 5.932546 44 H 11.472947 6.864985 4.778287 5.186482 7.124798 45 H 4.587358 6.825827 5.997099 7.006773 6.639134 46 H 4.600729 5.592532 4.467591 5.939388 3.821974 47 H 2.674336 8.951072 7.786653 9.075153 8.138861 48 H 2.673181 8.067940 6.701163 8.300435 6.074087 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095287 4.632514 2.390031 0.000000 40 H 4.975794 6.201097 5.988402 4.955787 0.000000 41 H 4.460374 6.230053 4.724909 2.501819 4.297649 42 H 6.205300 6.991505 4.582176 5.346294 4.212411 43 H 6.842731 5.654999 6.600572 8.272125 9.365272 44 H 7.148475 8.296885 3.768106 4.599089 6.604731 45 H 7.950765 6.661146 7.482034 9.248876 11.196673 46 H 5.533235 4.945351 4.345646 5.923611 9.468722 47 H 9.688935 8.460589 8.858950 10.691134 13.301308 48 H 7.840338 7.199139 6.449384 8.003737 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127949 0.000000 43 H 10.431176 7.513001 0.000000 44 H 5.503106 4.168857 9.340962 0.000000 45 H 11.600623 9.310523 2.267140 10.392956 0.000000 46 H 8.400483 8.022411 4.774018 7.654983 4.295394 47 H 13.147672 11.271225 4.702810 11.667670 2.461277 48 H 10.446552 10.255594 6.322278 9.330433 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731241257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1452 428. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 -0.000003150 -0.000001965 2 9 0.000000512 -0.000002430 -0.000000114 3 9 -0.000000269 0.000001280 0.000000618 4 8 -0.000000304 0.000001419 0.000000663 5 7 0.000000075 -0.000001162 0.000003116 6 7 0.000000272 -0.000000141 -0.000001520 7 7 -0.000000278 0.000000297 0.000003943 8 7 -0.000000074 -0.000001306 0.000005266 9 7 -0.000000448 0.000002765 -0.000001115 10 6 -0.000000010 0.000000024 0.000000210 11 6 0.000000184 -0.000000433 -0.000001575 12 6 0.000000197 -0.000001429 0.000001464 13 6 -0.000000048 0.000000361 0.000000364 14 6 -0.000000040 0.000001024 -0.000002740 15 6 0.000000224 -0.000001150 -0.000001624 16 6 0.000000115 -0.000000877 0.000000162 17 6 -0.000000459 0.000001922 0.000000607 18 6 0.000000454 -0.000001111 -0.000001642 19 6 0.000000093 -0.000000607 0.000000205 20 6 -0.000000510 0.000002250 0.000000760 21 6 0.000000076 -0.000001969 0.000003889 22 6 0.000000672 -0.000002753 -0.000002067 23 6 -0.000000231 0.000000991 0.000000528 24 6 0.000000113 -0.000000319 -0.000001567 25 6 -0.000000316 0.000000120 0.000005281 26 6 0.000000283 -0.000001101 -0.000002006 27 6 -0.000000180 0.000001284 -0.000001012 28 6 0.000000180 -0.000000317 -0.000001885 29 6 -0.000000351 0.000002077 -0.000000907 30 6 -0.000000119 0.000001300 -0.000001377 31 6 -0.000000482 0.000002054 -0.000001112 32 1 0.000000396 -0.000001435 -0.000001908 33 1 0.000000207 -0.000001434 0.000001590 34 1 0.000000448 -0.000002605 0.000001052 35 1 -0.000000254 0.000002010 -0.000002404 36 1 -0.000000142 0.000001481 -0.000002701 37 1 0.000000113 0.000000658 -0.000004023 38 1 -0.000000443 0.000001533 0.000001897 39 1 -0.000000640 0.000002908 0.000000816 40 1 0.000000322 -0.000001598 0.000000052 41 1 -0.000000756 0.000003483 0.000000993 42 1 0.000000421 -0.000003154 0.000003442 43 1 0.000000870 -0.000003741 -0.000002070 44 1 -0.000000585 0.000001029 0.000006231 45 1 0.000000631 -0.000002364 -0.000002393 46 1 -0.000000335 0.000001934 -0.000000750 47 1 0.000000329 -0.000000971 -0.000002151 48 1 -0.000000654 0.000003353 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001706 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 0.000000041 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= 2.27D-12 DEPred=-5.10D-12 R=-4.46D-01 Trust test=-4.46D-01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.01184315D-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: 0.51007 0.48993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 -0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 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1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 -0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 0.00000 2.20333 A48 2.04214 0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 0.00000 -0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 0.00000 0.00000 -0.00000 0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 -0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A71 2.07697 0.00000 -0.00000 0.00000 -0.00000 2.07697 A72 2.10571 0.00000 0.00000 -0.00000 0.00000 2.10571 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 0.00000 -0.00000 2.10053 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 0.00000 -0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 -0.00000 0.00000 0.00000 2.09284 A81 2.10048 -0.00000 -0.00000 0.00000 0.00000 2.10048 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D3 -0.00613 -0.00000 -0.00000 0.00000 0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D5 -2.90007 0.00000 0.00000 0.00000 0.00000 -2.90007 D6 -0.82120 -0.00000 0.00000 0.00000 0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 -0.00000 0.00000 1.30089 D8 3.02895 0.00000 -0.00000 -0.00000 -0.00000 3.02895 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 0.00000 -0.00000 -1.01990 D11 1.05744 -0.00000 -0.00000 -0.00000 -0.00000 1.05744 D12 3.12680 -0.00000 -0.00000 0.00000 -0.00000 3.12680 D13 1.96644 -0.00000 -0.00000 -0.00000 -0.00000 1.96644 D14 -2.23941 -0.00000 -0.00000 -0.00000 -0.00000 -2.23941 D15 -0.17004 -0.00000 -0.00000 -0.00000 -0.00000 -0.17005 D16 -0.01984 0.00000 -0.00000 0.00000 0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 0.00000 0.00000 -3.01906 D19 0.12971 -0.00000 0.00000 0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 -0.00000 0.00000 0.00000 -0.00439 D21 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 0.00000 -0.00000 0.02110 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 -0.00000 -0.00000 -3.12056 D105 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 -0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 -0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 -0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.168577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550697 2.613056 2 9 0 -3.555457 -0.924269 1.740460 3 9 0 -6.938800 -0.986722 -1.491124 4 8 0 -0.783505 0.306801 -1.221877 5 7 0 -2.203780 2.004654 0.784466 6 7 0 1.569203 -1.036956 0.238671 7 7 0 -1.994668 2.742598 -0.325336 8 7 0 -3.829722 3.466297 0.764780 9 7 0 8.696816 0.780416 -1.731138 10 6 0 -1.506663 -0.179500 -0.116718 11 6 0 -0.867567 -1.537869 0.290955 12 6 0 -1.387733 0.834068 1.046894 13 6 0 -2.976277 -0.397517 -0.489787 14 6 0 -0.783455 -2.491138 -0.903793 15 6 0 0.498720 -1.349540 0.899598 16 6 0 -3.934628 -0.764326 0.453204 17 6 0 -3.420329 -0.237605 -1.803041 18 6 0 2.669097 -0.932660 1.066653 19 6 0 -5.270063 -0.968424 0.152999 20 6 0 -4.752101 -0.433386 -2.158057 21 6 0 -3.306603 2.438593 1.412911 22 6 0 2.416192 -1.173736 2.389668 23 6 0 -5.651865 -0.795526 -1.168824 24 6 0 3.973882 -0.574161 0.479470 25 6 0 -2.993497 3.608016 -0.292618 26 6 0 5.158072 -0.666455 1.223110 27 6 0 4.034244 -0.131931 -0.848381 28 6 0 6.375325 -0.316918 0.660561 29 6 0 5.247053 0.218615 -1.422303 30 6 0 6.420955 0.127795 -0.666382 31 6 0 7.681615 0.489282 -1.256089 32 1 0 -1.519499 -1.969437 1.057616 33 1 0 -0.343401 1.144278 1.131719 34 1 0 -1.718780 0.407371 1.993559 35 1 0 -0.125092 -2.073255 -1.666087 36 1 0 -1.773500 -2.650982 -1.336788 37 1 0 -0.383537 -3.455390 -0.583194 38 1 0 -1.026490 1.241680 -1.341736 39 1 0 -2.695113 0.039238 -2.559145 40 1 0 -5.980298 -1.248883 0.920530 41 1 0 -5.093705 -0.310263 -3.178584 42 1 0 -3.674658 1.985542 2.322988 43 1 0 3.095485 -1.143385 3.228638 44 1 0 -3.115059 4.364791 -1.054199 45 1 0 5.135348 -1.025069 2.246356 46 1 0 3.117371 -0.064707 -1.421870 47 1 0 7.289544 -0.391538 1.238407 48 1 0 5.290711 0.563027 -2.449421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531299 4.239656 6.295503 0.000000 5 N 4.975471 3.364454 6.045416 2.987523 0.000000 6 N 2.561247 5.341368 8.682214 3.078006 4.876955 7 N 5.885804 4.488819 6.301694 2.864229 1.349055 8 N 7.044987 4.506023 5.880889 4.817537 2.186429 9 N 9.345259 12.848196 15.736991 9.505796 11.253890 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569782 2.876075 6.369549 2.406330 1.450887 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953247 4.138978 6.363686 2.815962 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260923 9.942678 4.323667 5.696699 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593084 21 C 5.820161 3.387929 5.775731 4.225242 1.341441 22 C 1.715290 6.012012 10.129729 5.047108 5.832922 23 C 7.480434 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642226 11.096851 5.128685 6.701256 25 C 7.009109 4.999082 6.173610 4.079903 2.086752 26 C 4.698521 8.732680 12.401772 6.498271 7.843730 27 C 4.972870 8.058129 11.025039 4.852081 6.792947 28 C 6.073786 10.007771 13.503493 7.428421 8.888537 29 C 6.290298 9.423026 12.245513 6.034532 7.973373 30 C 6.755977 10.316420 13.431508 7.228061 8.945033 31 C 8.189677 11.715341 14.696611 8.467155 10.206922 32 H 2.789425 2.388257 6.068824 3.304396 4.041813 33 H 3.266486 3.868689 7.410787 2.536626 2.078904 34 H 3.217347 2.282697 6.429240 3.350206 2.061176 35 H 4.400415 4.969117 6.902013 2.509083 5.191868 36 H 4.818655 3.953019 5.428988 3.121181 5.134180 37 H 3.891857 4.676218 7.063295 3.836923 5.915730 38 H 5.159602 4.537283 6.320087 0.973348 2.547327 39 H 6.418898 4.489447 4.494680 2.348217 3.909475 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423677 42 H 5.677669 2.969941 5.834075 4.872679 2.128590 43 H 2.451439 6.818923 11.089976 6.079201 6.630712 44 H 7.964980 5.998185 6.591706 4.683112 3.127517 45 H 4.424202 8.706100 12.639434 6.988228 8.073361 46 H 4.904723 7.434097 10.098588 3.923627 6.120851 47 H 6.774718 10.869678 14.500012 8.468458 9.801582 48 H 7.116436 9.900598 12.364506 6.202308 8.288770 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960578 13.052116 0.000000 10 C 3.212863 2.969904 4.411970 10.374911 0.000000 11 C 2.488272 4.469068 5.834428 10.046927 1.555572 12 C 3.591299 2.427730 3.601601 10.460329 1.547726 13 C 4.647679 3.294074 4.151068 11.797863 1.531821 14 C 2.992469 5.403114 6.896006 10.062958 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082657 4.243378 12.911660 2.561610 17 C 5.450045 3.619080 4.525506 12.160047 2.551310 18 C 1.380651 6.098841 7.853446 6.862628 4.405064 19 C 6.840147 4.972797 4.702724 14.201484 3.854650 20 C 6.787304 4.587939 4.959969 13.510328 3.842446 21 C 6.101784 2.198885 1.322839 12.518653 3.526182 22 C 2.315790 6.493428 7.948686 7.761829 4.760175 23 C 7.360922 5.157993 5.022168 14.445915 4.320777 24 C 2.460619 6.875478 8.792210 5.387743 5.526986 25 C 6.532708 1.321998 1.355526 12.113137 4.072702 26 C 3.739835 8.073476 9.903037 4.831535 6.815494 27 C 2.842037 6.699573 8.797243 4.832310 5.589208 28 C 4.878037 8.966014 10.884234 3.509087 7.921413 29 C 4.226331 7.747022 9.885273 3.508827 6.890263 30 C 5.071022 8.819083 10.875210 2.595990 7.952590 31 C 6.474974 9.978686 12.060572 1.158044 9.282774 32 H 3.328705 4.933722 5.913551 10.941295 2.140817 33 H 3.035354 2.721088 4.204860 9.489672 2.159667 34 H 3.997067 3.302526 3.914461 11.067844 2.200609 35 H 2.751846 5.337169 7.093661 9.272202 2.809909 36 H 4.032470 5.492054 6.787174 11.025313 2.769114 37 H 3.215195 6.409157 7.848757 10.085268 3.494348 38 H 3.798354 2.055041 4.152643 9.742027 1.936747 39 H 5.212520 3.576127 4.907194 11.446003 2.725015 40 H 7.583193 5.776621 5.184801 15.052146 4.715175 41 H 7.523302 5.202406 5.604479 13.909103 4.717944 42 H 6.401402 3.226317 2.155155 13.074465 3.916602 43 H 3.358685 7.324019 8.676304 7.724979 5.770636 44 H 7.265859 2.101910 2.150981 12.362297 4.910844 45 H 4.092472 8.464399 10.136070 5.635982 7.100381 46 H 2.469714 5.934331 8.093919 5.651556 4.806068 47 H 5.842801 9.922937 11.779019 3.488852 8.902504 48 H 4.861626 7.895506 10.096652 3.487798 7.224760 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424883 5.880402 4.269851 2.216356 19 C 4.441314 4.372701 2.449605 4.854391 5.829367 20 C 4.723044 4.816339 2.436794 4.643024 6.144893 21 C 4.797909 2.527950 3.431165 6.002969 5.393879 22 C 3.914111 4.506014 6.162183 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512680 24 C 4.940031 5.572432 7.019642 5.312295 3.585314 25 C 5.598238 3.473840 4.010420 6.515942 6.180156 26 C 6.159270 6.717900 8.317089 6.569241 4.720257 27 C 5.225179 5.824350 7.024708 5.364620 4.127703 28 C 7.354374 7.857423 9.422433 7.643466 5.971427 29 C 6.588556 7.106061 8.298937 6.631639 5.513348 30 C 7.537472 8.025568 9.413559 7.669335 6.301404 31 C 8.921390 9.363529 10.722140 8.981338 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203668 3.033280 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750236 39 H 3.735004 3.917207 2.133553 3.577349 4.908378 40 H 5.159447 5.044433 3.426071 5.646107 6.479834 41 H 5.604013 5.735712 3.423558 5.339395 6.999063 42 H 4.941997 2.860827 3.752120 6.229914 5.528642 43 H 4.948877 5.363727 7.158861 5.825770 3.494298 44 H 6.457712 4.456933 4.797645 7.243118 7.037777 45 H 6.334157 6.888083 8.583633 6.863310 4.839149 46 H 4.580798 5.215223 6.173498 4.623031 3.727915 47 H 8.291574 8.765496 10.410272 8.612239 6.866429 48 H 7.060299 7.543163 8.550199 6.972258 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402080 4.185370 6.869806 4.129204 4.805158 22 C 6.652099 7.247077 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534243 4.153597 7.384466 5.130803 4.785968 26 C 9.125761 9.106616 2.508055 10.487246 10.473688 27 C 8.099195 7.516196 2.484381 9.395350 8.888531 28 C 10.321739 10.101013 3.778911 11.674637 11.479450 29 C 9.422683 8.687727 3.763800 10.700485 10.047364 30 C 10.454064 9.913444 4.266663 11.770853 11.286151 31 C 11.808061 11.139151 5.704593 13.109401 12.500486 32 H 2.765945 3.846525 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659652 5.449165 5.722612 34 H 2.942032 4.210159 4.680631 4.229904 5.209974 35 H 4.551620 3.774514 4.071402 5.567805 4.933601 36 H 3.381422 2.958686 5.335337 4.156491 3.803193 37 H 4.574516 4.589583 4.290074 5.532190 5.540493 38 H 3.962718 2.851588 4.917872 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335484 4.693739 7.094893 3.997510 5.204985 43 H 7.567642 8.282153 2.213682 8.914739 9.544904 44 H 5.408493 4.672901 8.125114 5.877461 5.188536 45 H 9.249208 9.498280 2.735439 10.614044 10.840230 46 H 7.330488 6.551084 2.673395 8.581723 7.912426 47 H 11.257777 11.134428 4.655195 12.619613 12.511552 48 H 9.761863 8.771604 4.633866 10.983983 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837643 0.000000 23 C 4.756589 8.826067 0.000000 24 C 7.934322 2.536680 9.768362 0.000000 25 C 2.091511 7.702243 5.217839 8.162788 0.000000 26 C 9.018207 3.022597 11.072161 1.401365 9.328269 27 C 8.099942 3.766750 9.714100 1.400857 7.980302 28 C 10.094484 4.404393 12.174934 2.421960 10.202376 29 C 9.280721 4.948084 10.948934 2.422023 8.981698 30 C 10.212181 5.203033 12.118496 2.791753 10.044080 31 C 11.474507 6.616785 13.395523 4.229699 11.163010 32 H 4.769770 4.230505 4.838548 5.697218 5.924845 33 H 3.245749 3.817195 6.102060 4.692270 3.888669 34 H 2.642764 4.444636 5.188139 5.971790 4.134688 35 H 6.321314 4.869949 5.694303 4.863362 6.510837 36 H 5.984565 5.798469 4.302633 6.375294 6.461713 37 H 6.875158 4.677856 5.930694 5.330838 7.535784 38 H 3.770888 5.622248 5.057094 5.622971 3.251048 39 H 4.680604 7.217166 3.372270 7.354246 4.238202 40 H 4.581328 8.524381 2.163054 9.986766 5.829424 41 H 5.641966 9.388800 2.141532 9.781214 5.300244 42 H 1.081185 6.861773 4.882258 8.273500 3.152428 43 H 7.557391 1.079922 9.796674 2.941687 8.488272 44 H 3.135850 8.551622 5.751295 8.774878 1.080504 45 H 9.162867 2.726985 11.317248 2.161991 9.694843 46 H 7.454524 4.031057 8.803274 2.146684 7.218504 47 H 10.968975 5.068214 13.169587 3.406310 11.139183 48 H 9.609848 5.890329 11.100701 3.406705 9.085805 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805520 6.152504 8.075687 7.531520 8.391744 33 H 5.792522 4.971245 6.891905 6.215549 7.072688 34 H 7.002698 6.439313 8.235047 7.760578 8.567889 35 H 6.183718 4.662344 7.124144 5.845685 6.978163 36 H 7.651020 6.349334 8.708651 7.584857 8.678717 37 H 6.461449 5.534662 7.555074 6.775393 7.690725 38 H 6.961912 5.266995 7.824659 6.356925 7.560508 39 H 8.745054 6.945520 9.631521 8.025122 9.310912 40 H 11.157691 10.230722 12.393448 11.562691 12.577942 41 H 11.162469 9.422372 12.094533 10.502167 11.793661 42 H 9.287622 8.600490 10.443521 9.835962 10.691536 43 H 2.916139 4.304229 4.246813 5.302409 5.276915 44 H 9.947073 8.448396 10.720363 9.340835 10.442131 45 H 1.084505 3.404045 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398305 3.329252 0.000000 34 H 9.946574 2.562209 1.782545 0.000000 35 H 8.226747 3.061651 4.269413 4.699612 0.000000 36 H 9.963280 2.502437 4.747916 4.521916 1.777485 37 H 9.003327 2.488117 4.909123 4.831506 1.774753 38 H 8.740968 4.038715 2.567893 3.507069 3.450582 39 H 10.467902 4.300907 4.513772 4.670745 3.444588 40 H 13.942982 4.520699 6.127514 4.696287 6.453961 41 H 12.943881 5.785602 6.577218 6.217410 5.484788 42 H 12.000563 4.678432 3.636498 2.534680 6.707158 43 H 6.618985 5.166602 4.632106 5.206477 5.932546 44 H 11.472946 6.864984 4.778287 5.186482 7.124798 45 H 4.587358 6.825828 5.997097 7.006772 6.639136 46 H 4.600729 5.592532 4.467595 5.939391 3.821972 47 H 2.674336 8.951072 7.786653 9.075153 8.138862 48 H 2.673181 8.067939 6.701167 8.300437 6.074086 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095288 4.632515 2.390032 0.000000 40 H 4.975793 6.201097 5.988403 4.955787 0.000000 41 H 4.460374 6.230053 4.724910 2.501819 4.297649 42 H 6.205297 6.991503 4.582175 5.346291 4.212407 43 H 6.842731 5.655000 6.600571 8.272125 9.365273 44 H 7.148475 8.296884 3.768106 4.599089 6.604732 45 H 7.950766 6.661148 7.482032 9.248876 11.196674 46 H 5.533233 4.945348 4.345647 5.923611 9.468722 47 H 9.688936 8.460590 8.858948 10.691134 13.301308 48 H 7.840337 7.199137 6.449385 8.003736 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127946 0.000000 43 H 10.431175 7.513003 0.000000 44 H 5.503107 4.168857 9.340961 0.000000 45 H 11.600623 9.310523 2.267139 10.392953 0.000000 46 H 8.400482 8.022414 4.774019 7.654986 4.295394 47 H 13.147671 11.271226 4.702810 11.667667 2.461277 48 H 10.446550 10.255597 6.322279 9.330436 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732009219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 -0.000003232 -0.000001998 2 9 0.000000506 -0.000002383 -0.000000111 3 9 -0.000000284 0.000001295 0.000000638 4 8 -0.000000351 0.000001371 0.000000648 5 7 0.000000028 -0.000001130 0.000003075 6 7 0.000000335 -0.000000178 -0.000001546 7 7 -0.000000468 0.000000081 0.000003809 8 7 0.000000060 -0.000001090 0.000005422 9 7 -0.000000432 0.000002798 -0.000001080 10 6 0.000000034 0.000000022 0.000000251 11 6 0.000000177 -0.000000441 -0.000001577 12 6 0.000000199 -0.000001396 0.000001473 13 6 -0.000000056 0.000000342 0.000000337 14 6 -0.000000036 0.000001020 -0.000002742 15 6 0.000000120 -0.000001069 -0.000001571 16 6 0.000000128 -0.000000908 0.000000142 17 6 -0.000000450 0.000001908 0.000000629 18 6 0.000000496 -0.000001080 -0.000001646 19 6 0.000000092 -0.000000585 0.000000223 20 6 -0.000000508 0.000002242 0.000000765 21 6 0.000000220 -0.000001943 0.000003986 22 6 0.000000692 -0.000002738 -0.000002082 23 6 -0.000000225 0.000000975 0.000000503 24 6 0.000000077 -0.000000329 -0.000001606 25 6 -0.000000377 0.000000046 0.000005206 26 6 0.000000211 -0.000001215 -0.000002059 27 6 -0.000000207 0.000001338 -0.000000893 28 6 0.000000212 -0.000000436 -0.000001773 29 6 -0.000000495 0.000002189 -0.000000937 30 6 -0.000000169 0.000001295 -0.000001345 31 6 -0.000000328 0.000002079 -0.000001222 32 1 0.000000413 -0.000001431 -0.000001927 33 1 0.000000200 -0.000001439 0.000001589 34 1 0.000000455 -0.000002587 0.000001048 35 1 -0.000000249 0.000002012 -0.000002403 36 1 -0.000000134 0.000001482 -0.000002703 37 1 0.000000113 0.000000660 -0.000004022 38 1 -0.000000441 0.000001534 0.000001870 39 1 -0.000000629 0.000002900 0.000000819 40 1 0.000000322 -0.000001588 0.000000058 41 1 -0.000000760 0.000003477 0.000000994 42 1 0.000000450 -0.000003111 0.000003469 43 1 0.000000871 -0.000003743 -0.000002065 44 1 -0.000000604 0.000001018 0.000006210 45 1 0.000000651 -0.000002419 -0.000002430 46 1 -0.000000322 0.000001989 -0.000000737 47 1 0.000000358 -0.000001017 -0.000002179 48 1 -0.000000637 0.000003418 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000119 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= 3.82D-11 DEPred=-2.17D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 7.10D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.61105966D-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: 0.29061 0.70939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.774967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550707 2.613051 2 9 0 -3.555452 -0.924264 1.740462 3 9 0 -6.938807 -0.986720 -1.491109 4 8 0 -0.783509 0.306795 -1.221886 5 7 0 -2.203774 2.004654 0.784459 6 7 0 1.569203 -1.036958 0.238668 7 7 0 -1.994668 2.742594 -0.325346 8 7 0 -3.829708 3.466305 0.764786 9 7 0 8.696816 0.780429 -1.731126 10 6 0 -1.506664 -0.179504 -0.116724 11 6 0 -0.867568 -1.537873 0.290949 12 6 0 -1.387728 0.834066 1.046886 13 6 0 -2.976279 -0.397519 -0.489788 14 6 0 -0.783455 -2.491140 -0.903800 15 6 0 0.498718 -1.349545 0.899593 16 6 0 -3.934627 -0.764324 0.453207 17 6 0 -3.420335 -0.237610 -1.803041 18 6 0 2.669095 -0.932664 1.066652 19 6 0 -5.270064 -0.968420 0.153007 20 6 0 -4.752109 -0.433389 -2.158052 21 6 0 -3.306588 2.438600 1.412914 22 6 0 2.416189 -1.173743 2.389665 23 6 0 -5.651870 -0.795525 -1.168815 24 6 0 3.973881 -0.574161 0.479472 25 6 0 -2.993492 3.608017 -0.292621 26 6 0 5.158068 -0.666452 1.223114 27 6 0 4.034244 -0.131931 -0.848379 28 6 0 6.375322 -0.316912 0.660567 29 6 0 5.247053 0.218618 -1.422298 30 6 0 6.420954 0.127801 -0.666375 31 6 0 7.681614 0.489292 -1.256079 32 1 0 -1.519501 -1.969441 1.057608 33 1 0 -0.343395 1.144275 1.131706 34 1 0 -1.718771 0.407371 1.993552 35 1 0 -0.125090 -2.073258 -1.666092 36 1 0 -1.773499 -2.650982 -1.336797 37 1 0 -0.383539 -3.455394 -0.583201 38 1 0 -1.026494 1.241674 -1.341747 39 1 0 -2.695121 0.039230 -2.559147 40 1 0 -5.980297 -1.248876 0.920541 41 1 0 -5.093716 -0.310269 -3.178578 42 1 0 -3.674637 1.985553 2.322996 43 1 0 3.095480 -1.143394 3.228637 44 1 0 -3.115058 4.364790 -1.054203 45 1 0 5.135343 -1.025067 2.246360 46 1 0 3.117372 -0.064708 -1.421870 47 1 0 7.289540 -0.391530 1.238416 48 1 0 5.290713 0.563030 -2.449416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740717 4.679107 0.000000 4 O 4.531305 4.239657 6.295503 0.000000 5 N 4.975472 3.364452 6.045417 2.987524 0.000000 6 N 2.561247 5.341364 8.682216 3.078010 4.876950 7 N 5.885809 4.488815 6.301690 2.864229 1.349055 8 N 7.044985 4.506025 5.880901 4.817541 2.186429 9 N 9.345259 12.848190 15.736999 9.505799 11.253878 10 C 3.802593 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114856 6.351333 2.387160 3.818179 12 C 3.569783 2.876074 6.369549 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138984 6.363691 2.815959 5.007962 15 C 1.744572 4.162238 7.820734 2.981316 4.308987 16 C 5.225160 1.351436 3.585376 3.725961 3.282197 17 C 6.219565 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260917 9.942678 4.323672 5.696694 19 C 6.536524 2.337062 2.342682 4.862683 4.317410 20 C 7.373671 4.107476 2.352155 4.144160 4.593085 21 C 5.820158 3.387931 5.775741 4.225245 1.341441 22 C 1.715290 6.012005 10.129725 5.047114 5.832920 23 C 7.480429 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642220 11.096853 5.128690 6.701248 25 C 7.009111 4.999080 6.173613 4.079905 2.086751 26 C 4.698521 8.732672 12.401773 6.498275 7.843720 27 C 4.972870 8.058125 11.025044 4.852085 6.792939 28 C 6.073786 10.007763 13.503495 7.428425 8.888527 29 C 6.290298 9.423022 12.245520 6.034536 7.973364 30 C 6.755977 10.316414 13.431514 7.228064 8.945023 31 C 8.189677 11.715334 14.696617 8.467159 10.206910 32 H 2.789424 2.388259 6.068820 3.304396 4.041814 33 H 3.266491 3.868689 7.410787 2.536626 2.078904 34 H 3.217344 2.282696 6.429240 3.350206 2.061176 35 H 4.400413 4.969123 6.902023 2.509081 5.191868 36 H 4.818655 3.953029 5.428995 3.121175 5.134181 37 H 3.891855 4.676223 7.063299 3.836921 5.915731 38 H 5.159608 4.537283 6.320087 0.973348 2.547328 39 H 6.418899 4.489447 4.494680 2.348216 3.909478 40 H 6.953976 2.580216 2.608357 5.832385 4.986592 41 H 8.325984 5.190396 2.590270 4.773604 5.423679 42 H 5.677663 2.969947 5.834091 4.872683 2.128591 43 H 2.451439 6.818914 11.089972 6.079207 6.630709 44 H 7.964983 5.998183 6.591707 4.683114 3.127516 45 H 4.424201 8.706091 12.639432 6.988233 8.073352 46 H 4.904723 7.434095 10.098595 3.923631 6.120845 47 H 6.774718 10.869670 14.500014 8.468463 9.801570 48 H 7.116436 9.900594 12.364515 6.202311 8.288761 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614844 10.960572 13.052100 0.000000 10 C 3.212862 2.969903 4.411974 10.374910 0.000000 11 C 2.488273 4.469068 5.834431 10.046928 1.555572 12 C 3.591293 2.427730 3.601601 10.460318 1.547726 13 C 4.647680 3.294072 4.151076 11.797865 1.531821 14 C 2.992471 5.403112 6.896013 10.062961 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534453 16 C 5.514753 4.082654 4.243385 12.911659 2.561610 17 C 5.450048 3.619078 4.525518 12.160055 2.551310 18 C 1.380651 6.098841 7.853438 6.862628 4.405064 19 C 6.840147 4.972793 4.702732 14.201485 3.854650 20 C 6.787307 4.587936 4.959982 13.510337 3.842446 21 C 6.101778 2.198885 1.322839 12.518635 3.526186 22 C 2.315790 6.493430 7.948680 7.761829 4.760175 23 C 7.360923 5.157989 5.022179 14.445920 4.320777 24 C 2.460619 6.875476 8.792199 5.387743 5.526986 25 C 6.532706 1.321998 1.355525 12.113127 4.072703 26 C 3.739835 8.073473 9.903023 4.831535 6.815493 27 C 2.842037 6.699570 8.797235 4.832310 5.589207 28 C 4.878037 8.966010 10.884219 3.509086 7.921411 29 C 4.226330 7.747018 9.885262 3.508827 6.890262 30 C 5.071022 8.819078 10.875196 2.595990 7.952589 31 C 6.474974 9.978681 12.060557 1.158044 9.282772 32 H 3.328705 4.933722 5.913555 10.941296 2.140816 33 H 3.035345 2.721089 4.204858 9.489658 2.159667 34 H 3.997058 3.302526 3.914460 11.067830 2.200608 35 H 2.751846 5.337167 7.093668 9.272204 2.809910 36 H 4.032471 5.492050 6.787183 11.025315 2.769113 37 H 3.215199 6.409156 7.848762 10.085275 3.494348 38 H 3.798357 2.055041 4.152647 9.742028 1.936747 39 H 5.212524 3.576127 4.907205 11.446014 2.725015 40 H 7.583192 5.776617 5.184807 15.052145 4.715175 41 H 7.523306 5.202404 5.604494 13.909116 4.717944 42 H 6.401394 3.226317 2.155155 13.074443 3.916607 43 H 3.358685 7.324022 8.676296 7.724979 5.770637 44 H 7.265858 2.101910 2.150981 12.362291 4.910845 45 H 4.092472 8.464396 10.136056 5.635982 7.100380 46 H 2.469714 5.934329 8.093914 5.651557 4.806068 47 H 5.842802 9.922933 11.779002 3.488852 8.902503 48 H 4.861625 7.895502 10.096642 3.487799 7.224759 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059924 0.000000 15 C 1.507533 2.889382 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840996 4.494029 17 C 3.548534 3.660883 1.395490 3.583318 4.888723 18 C 3.670965 4.424877 5.880402 4.269852 2.216356 19 C 4.441314 4.372701 2.449605 4.854398 5.829365 20 C 4.723043 4.816340 2.436794 4.643027 6.144893 21 C 4.797912 2.527950 3.431173 6.002975 5.393876 22 C 3.914111 4.506011 6.162181 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162055 6.512679 24 C 4.940031 5.572424 7.019643 5.312297 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180156 26 C 6.159270 6.717891 8.317089 6.569243 4.720257 27 C 5.225179 5.824341 7.024710 5.364622 4.127703 28 C 7.354375 7.857413 9.422433 7.643468 5.971427 29 C 6.588556 7.106052 8.298939 6.631641 5.513348 30 C 7.537473 8.025558 9.413561 7.669338 6.301404 31 C 8.921391 9.363518 10.722141 8.981340 7.721544 32 H 1.095004 2.806622 2.643402 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033275 35 H 2.160537 4.172174 3.510139 1.090486 2.737816 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162246 4.697344 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766267 3.750239 39 H 3.735003 3.917208 2.133553 3.577347 4.908379 40 H 5.159448 5.044433 3.426071 5.646114 6.479831 41 H 5.604012 5.735712 3.423558 5.339397 6.999064 42 H 4.942001 2.860827 3.752131 6.229922 5.528638 43 H 4.948877 5.363725 7.158859 5.825770 3.494298 44 H 6.457714 4.456933 4.797646 7.243119 7.037778 45 H 6.334158 6.888075 8.583632 6.863312 4.839149 46 H 4.580798 5.215216 6.173501 4.623032 3.727914 47 H 8.291575 8.765486 10.410272 8.612242 6.866430 48 H 7.060299 7.543153 8.550202 6.972260 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767526 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106927 2.428071 0.000000 21 C 3.402087 4.185380 6.869797 4.129212 4.805169 22 C 6.652094 7.247078 1.368373 8.007701 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745809 1.475049 9.258107 9.116975 25 C 4.534244 4.153602 7.384463 5.130803 4.785972 26 C 9.125758 9.106620 2.508054 10.487243 10.473692 27 C 8.099195 7.516202 2.484381 9.395352 8.888538 28 C 10.321736 10.101018 3.778911 11.674635 11.479455 29 C 9.422683 8.687735 3.763800 10.700486 10.047372 30 C 10.454062 9.913451 4.266663 11.770854 11.286158 31 C 11.808060 11.139158 5.704593 13.109402 12.500494 32 H 2.765943 3.846521 4.315012 3.985859 4.811411 33 H 4.123113 4.471008 3.659645 5.449165 5.722612 34 H 2.942031 4.210159 4.680621 4.229904 5.209974 35 H 4.551628 3.774520 4.071402 5.567814 4.933609 36 H 3.381431 2.958685 5.335338 4.156501 3.803195 37 H 4.574519 4.589583 4.290077 5.532194 5.540494 38 H 3.962718 2.851587 4.917876 5.012653 4.165621 39 H 3.355049 1.083638 6.547199 3.873173 2.148358 40 H 2.153591 3.872204 8.656404 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400547 1.083203 42 H 3.335495 4.693752 7.094880 3.997524 5.204999 43 H 7.567636 8.282154 2.213682 8.914732 9.544903 44 H 5.408493 4.672905 8.125113 5.877460 5.188540 45 H 9.249203 9.498283 2.735439 10.614040 10.840232 46 H 7.330489 6.551092 2.673395 8.581726 7.912434 47 H 11.257773 11.134432 4.655195 12.619611 12.511557 48 H 9.761864 8.771613 4.633866 10.983987 10.096337 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756600 8.826064 0.000000 24 C 7.934310 2.536679 9.768364 0.000000 25 C 2.091511 7.702243 5.217842 8.162783 0.000000 26 C 9.018192 3.022597 11.072162 1.401365 9.328262 27 C 8.099931 3.766750 9.714105 1.400856 7.980297 28 C 10.094467 4.404393 12.174936 2.421961 10.202368 29 C 9.280708 4.948084 10.948939 2.422023 8.981692 30 C 10.212165 5.203033 12.118501 2.791753 10.044072 31 C 11.474490 6.616785 13.395528 4.229699 11.163001 32 H 4.769774 4.230504 4.838545 5.697218 5.924846 33 H 3.245747 3.817194 6.102060 4.692260 3.888669 34 H 2.642763 4.444628 5.188140 5.971778 4.134688 35 H 6.321319 4.869948 5.694312 4.863362 6.510840 36 H 5.984574 5.798469 4.302639 6.375296 6.461715 37 H 6.875163 4.677856 5.930697 5.330842 7.535786 38 H 3.770891 5.622254 5.057093 5.622974 3.251050 39 H 4.680614 7.217170 3.372270 7.354253 4.238208 40 H 4.581335 8.524374 2.163054 9.986763 5.829423 41 H 5.641978 9.388801 2.141532 9.781221 5.300250 42 H 1.081185 6.861760 4.882273 8.273484 3.152428 43 H 7.557381 1.079922 9.796670 2.941687 8.488271 44 H 3.135850 8.551623 5.751296 8.774876 1.080504 45 H 9.162851 2.726984 11.317247 2.161991 9.694837 46 H 7.454517 4.031057 8.803280 2.146684 7.218502 47 H 10.968957 5.068213 13.169589 3.406310 11.139174 48 H 9.609836 5.890329 11.100709 3.406704 9.085800 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805520 6.152504 8.075687 7.531520 8.391744 33 H 5.792511 4.971233 6.891893 6.215536 7.072675 34 H 7.002685 6.439301 8.235034 7.760566 8.567876 35 H 6.183719 4.662345 7.124145 5.845686 6.978165 36 H 7.651022 6.349335 8.708653 7.584858 8.678719 37 H 6.461454 5.534666 7.555080 6.775398 7.690730 38 H 6.961916 5.266998 7.824662 6.356927 7.560510 39 H 8.745060 6.945529 9.631528 8.025132 9.310921 40 H 11.157686 10.230722 12.393445 11.562692 12.577940 41 H 11.162475 9.422382 12.094541 10.502178 11.793672 42 H 9.287602 8.600476 10.443500 9.835947 10.691517 43 H 2.916138 4.304229 4.246812 5.302409 5.276915 44 H 9.947069 8.448395 10.720358 9.340832 10.442126 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398291 3.329255 0.000000 34 H 9.946560 2.562212 1.782545 0.000000 35 H 8.226749 3.061651 4.269408 4.699610 0.000000 36 H 9.963283 2.502437 4.747914 4.521918 1.777485 37 H 9.003333 2.488116 4.909121 4.831506 1.774753 38 H 8.740970 4.038715 2.567894 3.507069 3.450580 39 H 10.467912 4.300902 4.513772 4.670745 3.444592 40 H 13.942981 4.520697 6.127514 4.696286 6.453970 41 H 12.943893 5.785597 6.577218 6.217410 5.484797 42 H 12.000542 4.678439 3.636495 2.534680 6.707164 43 H 6.618985 5.166602 4.632106 5.206470 5.932545 44 H 11.472940 6.864985 4.778287 5.186482 7.124800 45 H 4.587358 6.825828 5.997088 7.006759 6.639137 46 H 4.600729 5.592532 4.467583 5.939381 3.821972 47 H 2.674336 8.951073 7.786641 9.075139 8.138864 48 H 2.673181 8.067939 6.701153 8.300426 6.074087 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801170 0.000000 39 H 3.095281 4.632512 2.390032 0.000000 40 H 4.975805 6.201102 5.988402 4.955787 0.000000 41 H 4.460374 6.230053 4.724910 2.501819 4.297649 42 H 6.205310 6.991510 4.582178 5.346302 4.212419 43 H 6.842731 5.655000 6.600578 8.272128 9.365264 44 H 7.148475 8.296886 3.768108 4.599095 6.604730 45 H 7.950769 6.661154 7.482036 9.248881 11.196667 46 H 5.533233 4.945350 4.345650 5.923620 9.468724 47 H 9.688938 8.460597 8.858951 10.691141 13.301303 48 H 7.840337 7.199141 6.449387 8.003746 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127961 0.000000 43 H 10.431176 7.512987 0.000000 44 H 5.503112 4.168857 9.340963 0.000000 45 H 11.600627 9.310502 2.267137 10.392949 0.000000 46 H 8.400493 8.022405 4.774019 7.654986 4.295394 47 H 13.147679 11.271202 4.702809 11.667661 2.461277 48 H 10.446564 10.255583 6.322279 9.330433 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731384243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000799 -0.000003162 -0.000001984 2 9 0.000000532 -0.000002440 -0.000000130 3 9 -0.000000283 0.000001273 0.000000599 4 8 -0.000000296 0.000001431 0.000000682 5 7 0.000000157 -0.000001152 0.000003196 6 7 0.000000086 -0.000000199 -0.000001563 7 7 -0.000000324 0.000000325 0.000004060 8 7 -0.000000177 -0.000001355 0.000005243 9 7 -0.000000527 0.000002724 -0.000001100 10 6 -0.000000089 0.000000044 0.000000200 11 6 0.000000252 -0.000000446 -0.000001566 12 6 0.000000181 -0.000001449 0.000001482 13 6 -0.000000031 0.000000331 0.000000407 14 6 -0.000000027 0.000001057 -0.000002710 15 6 0.000000292 -0.000001106 -0.000001670 16 6 0.000000147 -0.000000852 0.000000096 17 6 -0.000000429 0.000001921 0.000000648 18 6 0.000000424 -0.000001140 -0.000001645 19 6 0.000000117 -0.000000621 0.000000230 20 6 -0.000000507 0.000002261 0.000000732 21 6 0.000000074 -0.000001981 0.000003812 22 6 0.000000612 -0.000002736 -0.000001975 23 6 -0.000000252 0.000000988 0.000000547 24 6 0.000000134 -0.000000317 -0.000001565 25 6 -0.000000229 0.000000149 0.000005213 26 6 0.000000337 -0.000001097 -0.000002000 27 6 -0.000000143 0.000001323 -0.000001062 28 6 0.000000181 -0.000000345 -0.000001890 29 6 -0.000000389 0.000002099 -0.000000948 30 6 -0.000000208 0.000001260 -0.000001321 31 6 -0.000000312 0.000002120 -0.000001155 32 1 0.000000393 -0.000001436 -0.000001892 33 1 0.000000194 -0.000001448 0.000001577 34 1 0.000000461 -0.000002577 0.000001054 35 1 -0.000000265 0.000001995 -0.000002406 36 1 -0.000000147 0.000001480 -0.000002708 37 1 0.000000109 0.000000652 -0.000004031 38 1 -0.000000435 0.000001526 0.000001876 39 1 -0.000000650 0.000002927 0.000000811 40 1 0.000000316 -0.000001606 0.000000048 41 1 -0.000000756 0.000003489 0.000000982 42 1 0.000000430 -0.000003163 0.000003437 43 1 0.000000880 -0.000003743 -0.000002028 44 1 -0.000000607 0.000001048 0.000006225 45 1 0.000000643 -0.000002386 -0.000002383 46 1 -0.000000344 0.000001960 -0.000000758 47 1 0.000000327 -0.000000994 -0.000002156 48 1 -0.000000651 0.000003370 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001707 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 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= -2.27D-11 DEPred=-1.77D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.40368646D-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=F Rises=F RFO-DIIS coefs: 0.80890 0.19110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 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 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.264969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550697 2.613057 2 9 0 -3.555456 -0.924269 1.740461 3 9 0 -6.938800 -0.986724 -1.491122 4 8 0 -0.783505 0.306801 -1.221876 5 7 0 -2.203780 2.004656 0.784464 6 7 0 1.569204 -1.036955 0.238672 7 7 0 -1.994666 2.742600 -0.325336 8 7 0 -3.829726 3.466294 0.764773 9 7 0 8.696816 0.780415 -1.731139 10 6 0 -1.506663 -0.179500 -0.116717 11 6 0 -0.867567 -1.537868 0.290957 12 6 0 -1.387733 0.834069 1.046894 13 6 0 -2.976276 -0.397517 -0.489786 14 6 0 -0.783456 -2.491138 -0.903790 15 6 0 0.498720 -1.349539 0.899599 16 6 0 -3.934627 -0.764326 0.453205 17 6 0 -3.420329 -0.237605 -1.803040 18 6 0 2.669098 -0.932660 1.066654 19 6 0 -5.270063 -0.968425 0.153000 20 6 0 -4.752101 -0.433387 -2.158056 21 6 0 -3.306607 2.438592 1.412905 22 6 0 2.416193 -1.173735 2.389668 23 6 0 -5.651865 -0.795527 -1.168823 24 6 0 3.973883 -0.574161 0.479471 25 6 0 -2.993497 3.608016 -0.292623 26 6 0 5.158073 -0.666463 1.223108 27 6 0 4.034243 -0.131922 -0.848377 28 6 0 6.375326 -0.316927 0.660558 29 6 0 5.247052 0.218624 -1.422300 30 6 0 6.420955 0.127795 -0.666382 31 6 0 7.681615 0.489282 -1.256089 32 1 0 -1.519499 -1.969435 1.057618 33 1 0 -0.343401 1.144280 1.131718 34 1 0 -1.718780 0.407373 1.993559 35 1 0 -0.125092 -2.073256 -1.666085 36 1 0 -1.773500 -2.650982 -1.336785 37 1 0 -0.383538 -3.455390 -0.583190 38 1 0 -1.026490 1.241680 -1.341737 39 1 0 -2.695114 0.039238 -2.559144 40 1 0 -5.980298 -1.248884 0.920531 41 1 0 -5.093705 -0.310264 -3.178583 42 1 0 -3.674663 1.985539 2.322981 43 1 0 3.095486 -1.143384 3.228638 44 1 0 -3.115059 4.364790 -1.054204 45 1 0 5.135350 -1.025086 2.246350 46 1 0 3.117369 -0.064690 -1.421865 47 1 0 7.289546 -0.391554 1.238402 48 1 0 5.290709 0.563043 -2.449415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740723 4.679108 0.000000 4 O 4.531300 4.239656 6.295503 0.000000 5 N 4.975473 3.364455 6.045416 2.987523 0.000000 6 N 2.561247 5.341367 8.682214 3.078006 4.876956 7 N 5.885806 4.488821 6.301696 2.864230 1.349055 8 N 7.044990 4.506022 5.880882 4.817534 2.186430 9 N 9.345259 12.848195 15.736991 9.505796 11.253890 10 C 3.802592 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351333 2.387160 3.818179 12 C 3.569784 2.876075 6.369549 2.406330 1.450888 13 C 4.990080 2.363666 4.129338 2.416664 2.826817 14 C 3.953246 4.138976 6.363684 2.815962 5.007962 15 C 1.744572 4.162240 7.820734 2.981312 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219567 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260923 9.942678 4.323667 5.696701 19 C 6.536530 2.337062 2.342682 4.862683 4.317412 20 C 7.373674 4.107476 2.352155 4.144160 4.593083 21 C 5.820164 3.387927 5.775724 4.225240 1.341441 22 C 1.715290 6.012012 10.129728 5.047109 5.832924 23 C 7.480434 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642226 11.096850 5.128685 6.701257 25 C 7.009111 4.999083 6.173609 4.079902 2.086752 26 C 4.698521 8.732680 12.401772 6.498272 7.843734 27 C 4.972869 8.058128 11.025038 4.852079 6.792943 28 C 6.073786 10.007771 13.503493 7.428422 8.888541 29 C 6.290298 9.423025 12.245513 6.034531 7.973369 30 C 6.755976 10.316419 13.431508 7.228061 8.945033 31 C 8.189677 11.715340 14.696611 8.467156 10.206922 32 H 2.789425 2.388256 6.068824 3.304396 4.041813 33 H 3.266488 3.868689 7.410787 2.536626 2.078904 34 H 3.217350 2.282698 6.429240 3.350206 2.061176 35 H 4.400414 4.969116 6.902012 2.509083 5.191869 36 H 4.818655 3.953017 5.428986 3.121181 5.134179 37 H 3.891855 4.676216 7.063294 3.836923 5.915730 38 H 5.159603 4.537284 6.320088 0.973348 2.547327 39 H 6.418900 4.489447 4.494679 2.348217 3.909475 40 H 6.953984 2.580217 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423676 42 H 5.677673 2.969936 5.834066 4.872676 2.128590 43 H 2.451438 6.818923 11.089976 6.079201 6.630714 44 H 7.964982 5.998186 6.591706 4.683111 3.127517 45 H 4.424201 8.706101 12.639433 6.988230 8.073369 46 H 4.904723 7.434095 10.098588 3.923623 6.120842 47 H 6.774718 10.869679 14.500012 8.468460 9.801588 48 H 7.116435 9.900596 12.364506 6.202305 8.288763 6 7 8 9 10 6 N 0.000000 7 N 5.225353 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960577 13.052118 0.000000 10 C 3.212863 2.969905 4.411968 10.374911 0.000000 11 C 2.488273 4.469069 5.834426 10.046927 1.555573 12 C 3.591300 2.427730 3.601601 10.460329 1.547726 13 C 4.647679 3.294076 4.151063 11.797863 1.531821 14 C 2.992470 5.403115 6.896003 10.062958 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082660 4.243375 12.911660 2.561610 17 C 5.450045 3.619081 4.525499 12.160047 2.551310 18 C 1.380651 6.098842 7.853448 6.862628 4.405065 19 C 6.840146 4.972800 4.702719 14.201483 3.854650 20 C 6.787304 4.587941 4.959961 13.510328 3.842446 21 C 6.101785 2.198885 1.322839 12.518655 3.526180 22 C 2.315790 6.493428 7.948689 7.761829 4.760175 23 C 7.360921 5.157995 5.022161 14.445914 4.320777 24 C 2.460619 6.875478 8.792212 5.387743 5.526987 25 C 6.532708 1.321998 1.355526 12.113137 4.072701 26 C 3.739834 8.073480 9.903045 4.831535 6.815495 27 C 2.842038 6.699567 8.797239 4.832310 5.589206 28 C 4.878037 8.966017 10.884242 3.509087 7.921414 29 C 4.226331 7.747017 9.885269 3.508827 6.890262 30 C 5.071021 8.819082 10.875213 2.595990 7.952590 31 C 6.474973 9.978685 12.060575 1.158044 9.282774 32 H 3.328705 4.933723 5.913549 10.941295 2.140817 33 H 3.035354 2.721087 4.204862 9.489672 2.159667 34 H 3.997068 3.302526 3.914461 11.067844 2.200609 35 H 2.751846 5.337170 7.093659 9.272203 2.809909 36 H 4.032470 5.492055 6.787169 11.025313 2.769114 37 H 3.215196 6.409159 7.848754 10.085270 3.494348 38 H 3.798354 2.055042 4.152641 9.742027 1.936747 39 H 5.212521 3.576128 4.907187 11.446004 2.725016 40 H 7.583193 5.776624 5.184797 15.052145 4.715175 41 H 7.523302 5.202407 5.604471 13.909103 4.717944 42 H 6.401403 3.226317 2.155155 13.074468 3.916599 43 H 3.358685 7.324019 8.676308 7.724979 5.770637 44 H 7.265858 2.101910 2.150981 12.362297 4.910844 45 H 4.092470 8.464406 10.136082 5.635982 7.100383 46 H 2.469716 5.934320 8.093909 5.651556 4.806065 47 H 5.842801 9.922943 11.779029 3.488853 8.902506 48 H 4.861626 7.895497 10.096644 3.487798 7.224758 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840989 4.494030 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424884 5.880403 4.269851 2.216357 19 C 4.441313 4.372701 2.449605 4.854390 5.829366 20 C 4.723044 4.816339 2.436794 4.643023 6.144893 21 C 4.797907 2.527950 3.431161 6.002966 5.393879 22 C 3.914111 4.506016 6.162183 4.777046 2.434731 23 C 5.056830 5.074229 2.788956 5.162049 6.512680 24 C 4.940031 5.572433 7.019642 5.312295 3.585314 25 C 5.598238 3.473840 4.010419 6.515941 6.180156 26 C 6.159269 6.717904 8.317089 6.569239 4.720257 27 C 5.225180 5.824347 7.024707 5.364624 4.127704 28 C 7.354373 7.857426 9.422434 7.643464 5.971426 29 C 6.588557 7.106058 8.298936 6.631643 5.513348 30 C 7.537472 8.025569 9.413559 7.669336 6.301403 31 C 8.921390 9.363530 10.722140 8.981338 7.721544 32 H 1.095004 2.806619 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642382 34 H 2.721651 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750236 39 H 3.735005 3.917207 2.133553 3.577350 4.908379 40 H 5.159446 5.044433 3.426071 5.646105 6.479833 41 H 5.604013 5.735711 3.423558 5.339395 6.999063 42 H 4.941994 2.860827 3.752114 6.229909 5.528643 43 H 4.948877 5.363729 7.158861 5.825770 3.494298 44 H 6.457712 4.456933 4.797644 7.243117 7.037777 45 H 6.334156 6.888089 8.583634 6.863305 4.839148 46 H 4.580800 5.215217 6.173496 4.623038 3.727916 47 H 8.291573 8.765501 10.410273 8.612236 6.866429 48 H 7.060300 7.543158 8.550197 6.972264 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402076 4.185364 6.869809 4.129199 4.805151 22 C 6.652099 7.247078 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534243 4.153595 7.384467 5.130803 4.785965 26 C 9.125762 9.106617 2.508054 10.487246 10.473688 27 C 8.099194 7.516195 2.484380 9.395349 8.888531 28 C 10.321739 10.101013 3.778911 11.674637 11.479450 29 C 9.422682 8.687727 3.763800 10.700484 10.047363 30 C 10.454063 9.913445 4.266663 11.770853 11.286151 31 C 11.808061 11.139151 5.704593 13.109401 12.500486 32 H 2.765944 3.846525 4.315012 3.985860 4.811416 33 H 4.123114 4.471007 3.659653 5.449166 5.722611 34 H 2.942032 4.210159 4.680632 4.229904 5.209974 35 H 4.551619 3.774514 4.071403 5.567804 4.933601 36 H 3.381420 2.958686 5.335338 4.156489 3.803193 37 H 4.574514 4.589583 4.290075 5.532188 5.540492 38 H 3.962719 2.851587 4.917872 5.012655 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335477 4.693731 7.094896 3.997502 5.204975 43 H 7.567642 8.282154 2.213682 8.914739 9.544904 44 H 5.408494 4.672899 8.125114 5.877462 5.188535 45 H 9.249209 9.498281 2.735439 10.614045 10.840230 46 H 7.330486 6.551083 2.673395 8.581721 7.912425 47 H 11.257778 11.134428 4.655194 12.619614 12.511552 48 H 9.761862 8.771603 4.633866 10.983982 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837647 0.000000 23 C 4.756583 8.826067 0.000000 24 C 7.934325 2.536679 9.768362 0.000000 25 C 2.091511 7.702245 5.217838 8.162788 0.000000 26 C 9.018215 3.022597 11.072161 1.401364 9.328275 27 C 8.099939 3.766749 9.714100 1.400856 7.980296 28 C 10.094491 4.404393 12.174934 2.421960 10.202381 29 C 9.280718 4.948083 10.948933 2.422023 8.981692 30 C 10.212183 5.203032 12.118496 2.791753 10.044080 31 C 11.474509 6.616785 13.395523 4.229699 11.163010 32 H 4.769768 4.230504 4.838548 5.697218 5.924844 33 H 3.245751 3.817197 6.102059 4.692271 3.888670 34 H 2.642764 4.444638 5.188139 5.971790 4.134688 35 H 6.321312 4.869949 5.694302 4.863362 6.510837 36 H 5.984561 5.798469 4.302631 6.375295 6.461712 37 H 6.875155 4.677855 5.930692 5.330839 7.535783 38 H 3.770887 5.622248 5.057094 5.622971 3.251047 39 H 4.680598 7.217167 3.372270 7.354247 4.238198 40 H 4.581324 8.524381 2.163054 9.986766 5.829425 41 H 5.641959 9.388800 2.141532 9.781214 5.300241 42 H 1.081185 6.861778 4.882249 8.273503 3.152428 43 H 7.557396 1.079922 9.796674 2.941687 8.488274 44 H 3.135850 8.551623 5.751295 8.774878 1.080504 45 H 9.162878 2.726986 11.317249 2.161991 9.694853 46 H 7.454516 4.031056 8.803273 2.146684 7.218493 47 H 10.968985 5.068214 13.169588 3.406310 11.139191 48 H 9.609841 5.890329 11.100701 3.406705 9.085796 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805519 6.152505 8.075686 7.531521 8.391744 33 H 5.792526 4.971241 6.891909 6.215546 7.072688 34 H 7.002701 6.439310 8.235050 7.760575 8.567890 35 H 6.183715 4.662348 7.124142 5.845689 6.978164 36 H 7.651018 6.349337 8.708649 7.584860 8.678718 37 H 6.461445 5.534668 7.555071 6.775399 7.690726 38 H 6.961915 5.266992 7.824661 6.356922 7.560508 39 H 8.745055 6.945520 9.631522 8.025122 9.310913 40 H 11.157691 10.230721 12.393449 11.562690 12.577941 41 H 11.162469 9.422372 12.094533 10.502167 11.793661 42 H 9.287630 8.600488 10.443529 9.835961 10.691540 43 H 2.916140 4.304228 4.246813 5.302408 5.276914 44 H 9.947078 8.448390 10.720368 9.340829 10.442131 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398305 3.329252 0.000000 34 H 9.946574 2.562209 1.782545 0.000000 35 H 8.226748 3.061651 4.269414 4.699612 0.000000 36 H 9.963281 2.502437 4.747916 4.521916 1.777485 37 H 9.003328 2.488117 4.909123 4.831506 1.774753 38 H 8.740968 4.038715 2.567893 3.507069 3.450582 39 H 10.467903 4.300908 4.513771 4.670745 3.444589 40 H 13.942982 4.520698 6.127515 4.696287 6.453960 41 H 12.943881 5.785603 6.577217 6.217410 5.484788 42 H 12.000566 4.678429 3.636500 2.534681 6.707154 43 H 6.618985 5.166602 4.632108 5.206479 5.932546 44 H 11.472946 6.864984 4.778287 5.186482 7.124797 45 H 4.587358 6.825826 5.997105 7.006778 6.639132 46 H 4.600729 5.592534 4.467586 5.939385 3.821981 47 H 2.674336 8.951071 7.786658 9.075157 8.138859 48 H 2.673181 8.067941 6.701160 8.300433 6.074092 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095289 4.632516 2.390032 0.000000 40 H 4.975791 6.201094 5.988403 4.955788 0.000000 41 H 4.460374 6.230053 4.724910 2.501819 4.297649 42 H 6.205291 6.991499 4.582173 5.346284 4.212399 43 H 6.842731 5.654999 6.600571 8.272126 9.365273 44 H 7.148474 8.296884 3.768105 4.599087 6.604733 45 H 7.950762 6.661142 7.482036 9.248877 11.196674 46 H 5.533240 4.945358 4.345640 5.923610 9.468720 47 H 9.688933 8.460586 8.858951 10.691135 13.301309 48 H 7.840342 7.199145 6.449380 8.003735 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127936 0.000000 43 H 10.431176 7.513008 0.000000 44 H 5.503105 4.168857 9.340963 0.000000 45 H 11.600623 9.310536 2.267142 10.392962 0.000000 46 H 8.400482 8.022407 4.774017 7.654974 4.295394 47 H 13.147672 11.271237 4.702811 11.667675 2.461277 48 H 10.446550 10.255592 6.322277 9.330425 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732684164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3539. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3357 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003142 -0.000001983 2 9 0.000000479 -0.000002417 -0.000000151 3 9 -0.000000295 0.000001292 0.000000630 4 8 -0.000000344 0.000001402 0.000000672 5 7 -0.000000068 -0.000001176 0.000003034 6 7 0.000000155 -0.000000162 -0.000001509 7 7 -0.000000213 0.000000178 0.000003805 8 7 0.000000087 -0.000001171 0.000005356 9 7 -0.000000494 0.000002777 -0.000001048 10 6 0.000000078 -0.000000035 0.000000298 11 6 0.000000131 -0.000000413 -0.000001548 12 6 0.000000219 -0.000001404 0.000001458 13 6 -0.000000140 0.000000383 0.000000308 14 6 -0.000000042 0.000000982 -0.000002784 15 6 0.000000383 -0.000001097 -0.000001686 16 6 0.000000147 -0.000000892 0.000000211 17 6 -0.000000456 0.000001924 0.000000632 18 6 0.000000227 -0.000001094 -0.000001764 19 6 0.000000088 -0.000000590 0.000000186 20 6 -0.000000507 0.000002255 0.000000781 21 6 0.000000148 -0.000001975 0.000003978 22 6 0.000000753 -0.000002823 -0.000001867 23 6 -0.000000207 0.000000982 0.000000499 24 6 0.000000173 -0.000000313 -0.000001594 25 6 -0.000000479 0.000000048 0.000005331 26 6 0.000000345 -0.000001105 -0.000001975 27 6 -0.000000251 0.000001263 -0.000001044 28 6 0.000000146 -0.000000348 -0.000001715 29 6 -0.000000428 0.000002077 -0.000000935 30 6 -0.000000180 0.000001292 -0.000001314 31 6 -0.000000228 0.000002099 -0.000001305 32 1 0.000000410 -0.000001427 -0.000001941 33 1 0.000000198 -0.000001416 0.000001608 34 1 0.000000447 -0.000002602 0.000001000 35 1 -0.000000250 0.000002020 -0.000002390 36 1 -0.000000121 0.000001479 -0.000002695 37 1 0.000000116 0.000000673 -0.000004025 38 1 -0.000000426 0.000001564 0.000001883 39 1 -0.000000612 0.000002886 0.000000837 40 1 0.000000327 -0.000001591 0.000000064 41 1 -0.000000765 0.000003480 0.000000988 42 1 0.000000418 -0.000003121 0.000003447 43 1 0.000000884 -0.000003738 -0.000002067 44 1 -0.000000573 0.000001014 0.000006212 45 1 0.000000628 -0.000002347 -0.000002431 46 1 -0.000000333 0.000001921 -0.000000741 47 1 0.000000352 -0.000000950 -0.000002174 48 1 -0.000000635 0.000003358 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001706 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 0.000000068 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= -7.73D-12 DEPred=-9.26D-12 R= 8.34D-01 Trust test= 8.34D-01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-9.51256015D-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= 1.55663582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09235 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 -0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 -0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 0.00001 0.00001 3.12661 D5 -2.90006 0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 -0.00000 0.00000 0.00000 0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02895 D9 0.01403 0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01990 0.00000 0.00000 0.00000 0.00000 -1.01990 D11 1.05743 0.00000 0.00000 0.00000 0.00000 1.05744 D12 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D13 1.96643 0.00000 0.00000 0.00001 0.00001 1.96645 D14 -2.23942 0.00000 0.00000 0.00002 0.00002 -2.23940 D15 -0.17005 0.00000 0.00000 0.00002 0.00002 -0.17004 D16 -0.01984 -0.00000 0.00000 0.00000 0.00000 -0.01984 D17 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01905 -0.00000 0.00000 -0.00001 -0.00001 -3.01906 D19 0.12971 -0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14030 -0.00000 0.00000 -0.00001 -0.00001 3.14029 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00001 0.00001 -0.00406 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 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-0.00000 -0.00000 1.25940 D48 -3.04263 0.00000 0.00000 0.00000 0.00000 -3.04263 D49 0.10022 0.00000 0.00000 -0.00000 -0.00000 0.10022 D50 1.18224 -0.00000 0.00000 -0.00000 -0.00000 1.18224 D51 -1.95809 -0.00000 0.00000 -0.00000 -0.00000 -1.95810 D52 -0.93657 0.00000 0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20628 D54 1.10613 -0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 -0.00000 0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 0.00000 0.00000 0.00000 3.11907 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12883 D61 1.05321 0.00000 0.00000 0.00001 0.00001 1.05321 D62 -1.03913 -0.00000 0.00000 0.00000 0.00000 -1.03912 D63 1.86192 -0.00000 0.00000 0.00000 0.00000 1.86193 D64 -1.28297 -0.00000 0.00000 0.00001 0.00001 -1.28297 D65 -2.25665 -0.00000 0.00000 0.00000 0.00000 -2.25665 D66 0.88164 0.00000 0.00000 0.00001 0.00001 0.88164 D67 -0.17297 -0.00000 0.00000 0.00000 0.00000 -0.17296 D68 2.96532 0.00000 0.00000 0.00001 0.00001 2.96533 D69 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D70 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 -0.00001 -0.00001 -3.12663 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95703 -0.00000 0.00000 -0.00010 -0.00010 -2.95713 D90 0.18463 -0.00000 0.00000 -0.00009 -0.00009 0.18454 D91 0.19273 -0.00000 0.00000 -0.00010 -0.00010 0.19263 D92 -2.94879 -0.00000 0.00000 -0.00010 -0.00010 -2.94889 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 -0.00001 -0.00001 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 0.00000 -0.00001 -0.00001 -3.12057 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00001 0.00001 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.541378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757807 -1.550737 2.613039 2 9 0 -3.555449 -0.924283 1.740457 3 9 0 -6.938815 -0.986683 -1.491104 4 8 0 -0.783508 0.306793 -1.221887 5 7 0 -2.203763 2.004644 0.784470 6 7 0 1.569200 -1.036967 0.238663 7 7 0 -1.994651 2.742592 -0.325328 8 7 0 -3.829690 3.466303 0.764806 9 7 0 8.696807 0.780455 -1.731122 10 6 0 -1.506662 -0.179510 -0.116727 11 6 0 -0.867571 -1.537883 0.290936 12 6 0 -1.387722 0.834051 1.046889 13 6 0 -2.976280 -0.397517 -0.489789 14 6 0 -0.783458 -2.491143 -0.903819 15 6 0 0.498716 -1.349562 0.899583 16 6 0 -3.934627 -0.764327 0.453205 17 6 0 -3.420339 -0.237591 -1.803039 18 6 0 2.669092 -0.932675 1.066648 19 6 0 -5.270066 -0.968412 0.153007 20 6 0 -4.752115 -0.433359 -2.158048 21 6 0 -3.306576 2.438590 1.412927 22 6 0 2.416184 -1.173769 2.389659 23 6 0 -5.651875 -0.795500 -1.168812 24 6 0 3.973877 -0.574166 0.479470 25 6 0 -2.993472 3.608018 -0.292599 26 6 0 5.158053 -0.666362 1.223142 27 6 0 4.034251 -0.132022 -0.848409 28 6 0 6.375305 -0.316816 0.660597 29 6 0 5.247060 0.218532 -1.422328 30 6 0 6.420949 0.127810 -0.666375 31 6 0 7.681607 0.489309 -1.256077 32 1 0 -1.519504 -1.969456 1.057592 33 1 0 -0.343388 1.144255 1.131713 34 1 0 -1.718769 0.407350 1.993552 35 1 0 -0.125088 -2.073256 -1.666106 36 1 0 -1.773501 -2.650977 -1.336821 37 1 0 -0.383546 -3.455400 -0.583227 38 1 0 -1.026487 1.241675 -1.341739 39 1 0 -2.695126 0.039254 -2.559144 40 1 0 -5.980298 -1.248872 0.920540 41 1 0 -5.093725 -0.310224 -3.178572 42 1 0 -3.674629 1.985538 2.323004 43 1 0 3.095475 -1.143430 3.228631 44 1 0 -3.115033 4.364798 -1.054175 45 1 0 5.135322 -1.024902 2.246414 46 1 0 3.117389 -0.064870 -1.421923 47 1 0 7.289514 -0.391359 1.238470 48 1 0 5.290727 0.562877 -2.449467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444999 0.000000 3 F 8.740717 4.679107 0.000000 4 O 4.531305 4.239657 6.295503 0.000000 5 N 4.975469 3.364458 6.045410 2.987522 0.000000 6 N 2.561246 5.341359 8.682220 3.078008 4.876941 7 N 5.885805 4.488824 6.301689 2.864228 1.349055 8 N 7.044982 4.506035 5.880890 4.817538 2.186429 9 N 9.345262 12.848182 15.736996 9.505790 11.253856 10 C 3.802592 2.863800 5.661159 1.407417 2.463460 11 C 2.834462 3.114853 6.351338 2.387160 3.818178 12 C 3.569780 2.876077 6.369546 2.406330 1.450887 13 C 4.990076 2.363667 4.129338 2.416665 2.826816 14 C 3.953246 4.138984 6.363703 2.815957 5.007962 15 C 1.744572 4.162233 7.820737 2.981317 4.308983 16 C 5.225156 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260911 9.942680 4.323670 5.696682 19 C 6.536521 2.337062 2.342681 4.862683 4.317409 20 C 7.373672 4.107476 2.352155 4.144160 4.593078 21 C 5.820155 3.387939 5.775729 4.225243 1.341441 22 C 1.715290 6.011998 10.129725 5.047114 5.832911 23 C 7.480428 3.588236 1.340386 4.991880 4.852380 24 C 3.981070 7.642213 11.096854 5.128686 6.701233 25 C 7.009107 4.999090 6.173607 4.079903 2.086751 26 C 4.698521 8.732655 12.401772 6.498258 7.843663 27 C 4.972873 8.058130 11.025047 4.852097 6.792971 28 C 6.073787 10.007747 13.503493 7.428408 8.888472 29 C 6.290301 9.423025 12.245522 6.034543 7.973388 30 C 6.755979 10.316407 13.431513 7.228058 8.945005 31 C 8.189680 11.715328 14.696616 8.467151 10.206891 32 H 2.789424 2.388255 6.068824 3.304396 4.041816 33 H 3.266487 3.868690 7.410784 2.536628 2.078905 34 H 3.217343 2.282696 6.429233 3.350205 2.061176 35 H 4.400411 4.969124 6.902038 2.509080 5.191867 36 H 4.818655 3.953031 5.429010 3.121170 5.134180 37 H 3.891856 4.676220 7.063310 3.836920 5.915730 38 H 5.159606 4.537286 6.320087 0.973348 2.547325 39 H 6.418901 4.489447 4.494680 2.348215 3.909469 40 H 6.953972 2.580216 2.608357 5.832385 4.986591 41 H 8.325986 5.190396 2.590270 4.773604 5.423670 42 H 5.677662 2.969953 5.834075 4.872681 2.128591 43 H 2.451438 6.818906 11.089970 6.079208 6.630703 44 H 7.964979 5.998193 6.591704 4.683112 3.127516 45 H 4.424201 8.706068 12.639433 6.988209 8.073264 46 H 4.904727 7.434111 10.098601 3.923664 6.120924 47 H 6.774718 10.869647 14.500011 8.468439 9.801492 48 H 7.116439 9.900604 12.364517 6.202328 8.288814 6 7 8 9 10 6 N 0.000000 7 N 5.225341 0.000000 8 N 7.050126 2.253778 0.000000 9 N 7.614844 10.960543 13.052071 0.000000 10 C 3.212859 2.969904 4.411974 10.374902 0.000000 11 C 2.488273 4.469067 5.834431 10.046927 1.555572 12 C 3.591285 2.427730 3.601601 10.460303 1.547726 13 C 4.647680 3.294075 4.151074 11.797859 1.531821 14 C 2.992473 5.403112 6.896013 10.062962 2.546799 15 C 1.296329 4.946010 6.476559 8.869402 2.534452 16 C 5.514751 4.082659 4.243387 12.911653 2.561610 17 C 5.450051 3.619076 4.525508 12.160050 2.551310 18 C 1.380651 6.098826 7.853425 6.862630 4.405060 19 C 6.840146 4.972797 4.702731 14.201480 3.854650 20 C 6.787311 4.587934 4.959970 13.510334 3.842446 21 C 6.101770 2.198885 1.322839 12.518613 3.526185 22 C 2.315790 6.493420 7.948670 7.761833 4.760173 23 C 7.360926 5.157990 5.022171 14.445917 4.320778 24 C 2.460618 6.875457 8.792181 5.387744 5.526980 25 C 6.532696 1.321998 1.355525 12.113096 4.072703 26 C 3.739842 8.073407 9.902955 4.831536 6.815476 27 C 2.842029 6.699603 8.797270 4.832311 5.589216 28 C 4.878042 8.965946 10.884152 3.509087 7.921395 29 C 4.226324 7.747042 9.885289 3.508827 6.890268 30 C 5.071022 8.819054 10.875174 2.595990 7.952583 31 C 6.474973 9.978654 12.060531 1.158044 9.282765 32 H 3.328705 4.933724 5.913557 10.941296 2.140817 33 H 3.035335 2.721088 4.204858 9.489641 2.159668 34 H 3.997053 3.302525 3.914460 11.067819 2.200607 35 H 2.751845 5.337167 7.093668 9.272202 2.809911 36 H 4.032472 5.492051 6.787184 11.025314 2.769112 37 H 3.215204 6.409156 7.848762 10.085284 3.494348 38 H 3.798351 2.055039 4.152643 9.742012 1.936747 39 H 5.212528 3.576121 4.907193 11.446010 2.725015 40 H 7.583191 5.776622 5.184809 15.052140 4.715175 41 H 7.523312 5.202399 5.604478 13.909115 4.717944 42 H 6.401387 3.226317 2.155155 13.074425 3.916606 43 H 3.358685 7.324014 8.676289 7.724986 5.770635 44 H 7.265847 2.101910 2.150981 12.362254 4.910845 45 H 4.092485 8.464300 10.135951 5.635981 7.100357 46 H 2.469697 5.934418 8.094002 5.651556 4.806093 47 H 5.842808 9.922843 11.778905 3.488853 8.902480 48 H 4.861616 7.895559 10.096704 3.487799 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902219 3.059928 0.000000 15 C 1.507533 2.889379 3.861650 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.841000 4.494028 17 C 3.548538 3.660880 1.395490 3.583327 4.888726 18 C 3.670965 4.424867 5.880400 4.269855 2.216357 19 C 4.441316 4.372699 2.449605 4.854405 5.829365 20 C 4.723048 4.816336 2.436794 4.643038 6.144897 21 C 4.797912 2.527950 3.431170 6.002975 5.393873 22 C 3.914111 4.506004 6.162179 4.777047 2.434731 23 C 5.056834 5.074227 2.788956 5.162065 6.512681 24 C 4.940031 5.572412 7.019640 5.312299 3.585314 25 C 5.598239 3.473839 4.010423 6.515944 6.180152 26 C 6.159278 6.717848 8.317078 6.569273 4.720263 27 C 5.225171 5.824366 7.024716 5.364591 4.127698 28 C 7.354380 7.857373 9.422422 7.643493 5.971431 29 C 6.588549 7.106070 8.298943 6.631616 5.513344 30 C 7.537472 8.025546 9.413557 7.669339 6.301404 31 C 8.921390 9.363505 10.722136 8.981342 7.721544 32 H 1.095004 2.806623 2.643403 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189650 2.642375 34 H 2.721649 1.089879 2.897608 4.203669 3.033273 35 H 2.160537 4.172173 3.510145 1.090486 2.737814 36 H 2.170088 4.239849 2.691138 1.092347 3.443567 37 H 2.162247 4.697344 4.010193 1.092017 2.722437 38 H 3.227511 2.449937 2.685975 3.766267 3.750237 39 H 3.735007 3.917204 2.133552 3.577356 4.908383 40 H 5.159449 5.044431 3.426071 5.646121 6.479830 41 H 5.604018 5.735708 3.423558 5.339411 6.999069 42 H 4.942001 2.860828 3.752126 6.229922 5.528637 43 H 4.948876 5.363719 7.158858 5.825770 3.494297 44 H 6.457713 4.456933 4.797648 7.243119 7.037774 45 H 6.334174 6.888008 8.583618 6.863365 4.839160 46 H 4.580781 5.215277 6.173518 4.622968 3.727905 47 H 8.291584 8.765429 10.410256 8.612280 6.866435 48 H 7.060286 7.543191 8.550211 6.972216 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634287 6.767527 0.000000 19 C 1.383895 2.789571 7.991636 0.000000 20 C 2.756169 1.392115 8.106929 2.428071 0.000000 21 C 3.402087 4.185371 6.869785 4.129208 4.805157 22 C 6.652090 7.247079 1.368373 8.007698 8.521406 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910834 7.745809 1.475049 9.258104 9.116977 25 C 4.534248 4.153596 7.384449 5.130805 4.785964 26 C 9.125746 9.106615 2.508056 10.487235 10.473690 27 C 8.099200 7.516208 2.484381 9.395355 8.888542 28 C 10.321724 10.101011 3.778912 11.674626 11.479452 29 C 9.422686 8.687738 3.763801 10.700488 10.047375 30 C 10.454058 9.913449 4.266665 11.770850 11.286157 31 C 11.808054 11.139154 5.704595 13.109398 12.500492 32 H 2.765943 3.846523 4.315013 3.985860 4.811415 33 H 4.123113 4.471007 3.659632 5.449164 5.722611 34 H 2.942028 4.210154 4.680613 4.229899 5.209968 35 H 4.551633 3.774533 4.071402 5.567823 4.933624 36 H 3.381436 2.958694 5.335340 4.156511 3.803208 37 H 4.574521 4.589592 4.290084 5.532199 5.540505 38 H 3.962720 2.851588 4.917868 5.012655 4.165622 39 H 3.355049 1.083638 6.547201 3.873173 2.148359 40 H 2.153591 3.872204 8.656401 1.082680 3.413385 41 H 3.839208 2.167391 8.869648 3.400548 1.083203 42 H 3.335491 4.693740 7.094871 3.997515 5.204985 43 H 7.567632 8.282155 2.213683 8.914728 9.544904 44 H 5.408498 4.672900 8.125098 5.877464 5.188534 45 H 9.249187 9.498276 2.735442 10.614030 10.840231 46 H 7.330503 6.551104 2.673395 8.581736 7.912443 47 H 11.257757 11.134423 4.655196 12.619599 12.511552 48 H 9.761872 8.771619 4.633866 10.983992 10.096341 21 22 23 24 25 21 C 0.000000 22 C 6.837626 0.000000 23 C 4.756590 8.826063 0.000000 24 C 7.934295 2.536681 9.768364 0.000000 25 C 2.091511 7.702232 5.217838 8.162764 0.000000 26 C 9.018132 3.022593 11.072158 1.401365 9.328192 27 C 8.099965 3.766757 9.714109 1.400856 7.980333 28 C 10.094409 4.404391 12.174931 2.421961 10.202299 29 C 9.280734 4.948090 10.948941 2.422024 8.981719 30 C 10.212147 5.203036 12.118499 2.791754 10.044047 31 C 11.474469 6.616789 13.395525 4.229700 11.162972 32 H 4.769776 4.230504 4.838548 5.697218 5.924848 33 H 3.245747 3.817185 6.102058 4.692245 3.888669 34 H 2.642763 4.444623 5.188134 5.971769 4.134687 35 H 6.321319 4.869946 5.694325 4.863361 6.510840 36 H 5.984575 5.798470 4.302652 6.375297 6.461715 37 H 6.875163 4.677861 5.930706 5.330851 7.535785 38 H 3.770888 5.622249 5.057094 5.622963 3.251047 39 H 4.680602 7.217171 3.372270 7.354254 4.238197 40 H 4.581333 8.524369 2.163054 9.986760 5.829427 41 H 5.641963 9.388804 2.141532 9.781224 5.300238 42 H 1.081185 6.861754 4.882259 8.273472 3.152428 43 H 7.557375 1.079922 9.796668 2.941690 8.488263 44 H 3.135850 8.551613 5.751294 8.774854 1.080504 45 H 9.162757 2.726974 11.317244 2.161991 9.694732 46 H 7.454597 4.031067 8.803288 2.146684 7.218594 47 H 10.968873 5.068209 13.169582 3.406310 11.139075 48 H 9.609892 5.890338 11.100713 3.406705 9.085864 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407691 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455586 2.455194 1.437946 32 H 6.805530 6.152496 8.075695 7.531513 8.391745 33 H 5.792456 4.971266 6.891844 6.215560 7.072660 34 H 7.002647 6.439325 8.235000 7.760583 8.567867 35 H 6.183744 4.662309 7.124166 5.845656 6.978162 36 H 7.651049 6.349304 8.708675 7.584831 8.678719 37 H 6.461503 5.534627 7.555122 6.775366 7.690738 38 H 6.961879 5.267019 7.824626 6.356941 7.560497 39 H 8.745056 6.945535 9.631523 8.025136 9.310920 40 H 11.157677 10.230725 12.393435 11.562693 12.577936 41 H 11.162476 9.422386 12.094541 10.502181 11.793672 42 H 9.287548 8.600509 10.443448 9.835972 10.691503 43 H 2.916129 4.304243 4.246808 5.302422 5.276922 44 H 9.946995 8.448431 10.720283 9.340859 10.442098 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394332 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398276 3.329255 0.000000 34 H 9.946551 2.562213 1.782545 0.000000 35 H 8.226746 3.061651 4.269406 4.699609 0.000000 36 H 9.963282 2.502439 4.747912 4.521919 1.777485 37 H 9.003341 2.488115 4.909120 4.831506 1.774753 38 H 8.740955 4.038715 2.567894 3.507067 3.450580 39 H 10.467909 4.300905 4.513771 4.670740 3.444606 40 H 13.942976 4.520698 6.127513 4.696282 6.453978 41 H 12.943892 5.785602 6.577216 6.217404 5.484814 42 H 12.000526 4.678441 3.636496 2.534680 6.707164 43 H 6.618992 5.166601 4.632099 5.206465 5.932542 44 H 11.472908 6.864987 4.778287 5.186481 7.124800 45 H 4.587357 6.825847 5.997003 7.006699 6.639184 46 H 4.600729 5.592515 4.467663 5.939435 3.821897 47 H 2.674337 8.951084 7.786571 9.075089 8.138898 48 H 2.673181 8.067926 6.701202 8.300461 6.074036 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963685 4.801169 0.000000 39 H 3.095288 4.632521 2.390031 0.000000 40 H 4.975814 6.201106 5.988404 4.955787 0.000000 41 H 4.460388 6.230067 4.724910 2.501820 4.297650 42 H 6.205311 6.991510 4.582176 5.346290 4.212413 43 H 6.842732 5.655002 6.600575 8.272130 9.365258 44 H 7.148475 8.296886 3.768105 4.599085 6.604735 45 H 7.950819 6.661237 7.481985 9.248876 11.196656 46 H 5.533172 4.945265 4.345710 5.923634 9.468733 47 H 9.688975 8.460660 8.858902 10.691133 13.301290 48 H 7.840291 7.199082 6.449421 8.003753 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127944 0.000000 43 H 10.431178 7.512983 0.000000 44 H 5.503101 4.168857 9.340954 0.000000 45 H 11.600630 9.310416 2.267107 10.392839 0.000000 46 H 8.400500 8.022478 4.774037 7.655082 4.295394 47 H 13.147678 11.271126 4.702799 11.667555 2.461274 48 H 10.446566 10.255636 6.322296 9.330501 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617404 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6736558117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2254 2122. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000931 -0.000003331 -0.000001834 2 9 0.000000548 -0.000002412 -0.000000124 3 9 -0.000000225 0.000001245 0.000000598 4 8 -0.000000326 0.000001395 0.000000717 5 7 0.000000534 -0.000001088 0.000003375 6 7 -0.000000001 -0.000000278 -0.000001658 7 7 -0.000000939 0.000000041 0.000003982 8 7 -0.000000472 -0.000001439 0.000005095 9 7 -0.000000458 0.000002700 -0.000001127 10 6 -0.000000146 0.000000093 0.000000096 11 6 0.000000350 -0.000000673 -0.000001628 12 6 0.000000083 -0.000001471 0.000001576 13 6 0.000000161 0.000000265 0.000000592 14 6 -0.000000050 0.000001191 -0.000002632 15 6 0.000000247 -0.000000939 -0.000001749 16 6 0.000000153 -0.000000884 -0.000000020 17 6 -0.000000480 0.000001929 0.000000590 18 6 0.000000623 -0.000001281 -0.000001571 19 6 0.000000119 -0.000000619 0.000000276 20 6 -0.000000414 0.000002284 0.000000716 21 6 0.000000124 -0.000001892 0.000003782 22 6 0.000000448 -0.000002495 -0.000002073 23 6 -0.000000358 0.000001017 0.000000587 24 6 0.000000167 -0.000000291 -0.000001502 25 6 0.000000229 0.000000566 0.000005280 26 6 0.000000242 -0.000001139 -0.000001968 27 6 -0.000000101 0.000001348 -0.000000993 28 6 0.000000326 -0.000000280 -0.000002032 29 6 -0.000000388 0.000002168 -0.000001056 30 6 -0.000000256 0.000001195 -0.000001215 31 6 -0.000000441 0.000002141 -0.000001083 32 1 0.000000396 -0.000001413 -0.000001953 33 1 0.000000142 -0.000001433 0.000001529 34 1 0.000000501 -0.000002565 0.000001118 35 1 -0.000000273 0.000001979 -0.000002425 36 1 -0.000000182 0.000001488 -0.000002715 37 1 0.000000110 0.000000635 -0.000004018 38 1 -0.000000443 0.000001487 0.000001869 39 1 -0.000000693 0.000002899 0.000000754 40 1 0.000000301 -0.000001601 0.000000022 41 1 -0.000000753 0.000003466 0.000000978 42 1 0.000000511 -0.000003192 0.000003479 43 1 0.000000880 -0.000003752 -0.000002019 44 1 -0.000000644 0.000001062 0.000006207 45 1 0.000000630 -0.000002425 -0.000002405 46 1 -0.000000374 0.000001957 -0.000000769 47 1 0.000000302 -0.000001012 -0.000002169 48 1 -0.000000641 0.000003353 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000073 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= 2.32D-11 DEPred=-4.54D-11 R=-5.11D-01 Trust test=-5.11D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.40824760D-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: 0.65027 0.34973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 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0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? 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=-1.465839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550719 2.613046 2 9 0 -3.555454 -0.924277 1.740457 3 9 0 -6.938807 -0.986702 -1.491117 4 8 0 -0.783507 0.306800 -1.221881 5 7 0 -2.203772 2.004649 0.784472 6 7 0 1.569202 -1.036963 0.238666 7 7 0 -1.994660 2.742597 -0.325326 8 7 0 -3.829706 3.466300 0.764801 9 7 0 8.696812 0.780434 -1.731131 10 6 0 -1.506663 -0.179505 -0.116722 11 6 0 -0.867569 -1.537876 0.290944 12 6 0 -1.387728 0.834058 1.046894 13 6 0 -2.976278 -0.397516 -0.489788 14 6 0 -0.783457 -2.491139 -0.903809 15 6 0 0.498718 -1.349552 0.899589 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420333 -0.237597 -1.803041 18 6 0 2.669095 -0.932668 1.066650 19 6 0 -5.270065 -0.968418 0.153001 20 6 0 -4.752107 -0.433371 -2.158054 21 6 0 -3.306590 2.438590 1.412924 22 6 0 2.416188 -1.173752 2.389662 23 6 0 -5.651870 -0.795512 -1.168821 24 6 0 3.973880 -0.574164 0.479469 25 6 0 -2.993485 3.608020 -0.292601 26 6 0 5.158061 -0.666395 1.223130 27 6 0 4.034250 -0.131992 -0.848400 28 6 0 6.375313 -0.316854 0.660582 29 6 0 5.247059 0.218558 -1.422321 30 6 0 6.420952 0.127801 -0.666380 31 6 0 7.681611 0.489294 -1.256084 32 1 0 -1.519502 -1.969447 1.057602 33 1 0 -0.343395 1.144265 1.131718 34 1 0 -1.718774 0.407358 1.993557 35 1 0 -0.125091 -2.073253 -1.666099 36 1 0 -1.773501 -2.650977 -1.336808 37 1 0 -0.383542 -3.455394 -0.583215 38 1 0 -1.026490 1.241679 -1.341736 39 1 0 -2.695118 0.039247 -2.559145 40 1 0 -5.980299 -1.248877 0.920532 41 1 0 -5.093713 -0.310243 -3.178580 42 1 0 -3.674643 1.985536 2.323001 43 1 0 3.095479 -1.143408 3.228634 44 1 0 -3.115046 4.364798 -1.054178 45 1 0 5.135332 -1.024960 2.246393 46 1 0 3.117383 -0.064814 -1.421906 47 1 0 7.289525 -0.391424 1.238446 48 1 0 5.290723 0.562925 -2.449453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445007 0.000000 3 F 8.740719 4.679107 0.000000 4 O 4.531301 4.239657 6.295503 0.000000 5 N 4.975468 3.364455 6.045415 2.987524 0.000000 6 N 2.561247 5.341365 8.682217 3.078008 4.876950 7 N 5.885803 4.488820 6.301692 2.864230 1.349055 8 N 7.044983 4.506027 5.880892 4.817539 2.186429 9 N 9.345261 12.848190 15.736993 9.505793 11.253875 10 C 3.802591 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569780 2.876075 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138982 6.363693 2.815959 5.007963 15 C 1.744572 4.162238 7.820735 2.981314 4.308986 16 C 5.225161 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754445 3.633581 18 C 2.535022 6.260918 9.942679 4.323668 5.696691 19 C 6.536526 2.337062 2.342681 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593083 21 C 5.820157 3.387933 5.775732 4.225243 1.341441 22 C 1.715290 6.012005 10.129726 5.047110 5.832915 23 C 7.480431 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642221 11.096852 5.128685 6.701245 25 C 7.009107 4.999085 6.173611 4.079904 2.086752 26 C 4.698521 8.732667 12.401771 6.498262 7.843690 27 C 4.972872 8.058133 11.025043 4.852092 6.792968 28 C 6.073786 10.007759 13.503492 7.428412 8.888500 29 C 6.290300 9.423029 12.245517 6.034540 7.973389 30 C 6.755978 10.316415 13.431510 7.228059 8.945021 31 C 8.189679 11.715335 14.696612 8.467154 10.206908 32 H 2.789425 2.388258 6.068824 3.304396 4.041814 33 H 3.266485 3.868689 7.410786 2.536626 2.078904 34 H 3.217343 2.282697 6.429238 3.350206 2.061176 35 H 4.400414 4.969121 6.902024 2.509082 5.191869 36 H 4.818656 3.953025 5.428996 3.121176 5.134180 37 H 3.891858 4.676220 7.063301 3.836922 5.915731 38 H 5.159604 4.537284 6.320086 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909476 40 H 6.953979 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423676 42 H 5.677664 2.969945 5.834078 4.872680 2.128590 43 H 2.451438 6.818915 11.089973 6.079203 6.630705 44 H 7.964978 5.998188 6.591708 4.683114 3.127517 45 H 4.424201 8.706082 12.639433 6.988215 8.073301 46 H 4.904726 7.434109 10.098595 3.923652 6.120905 47 H 6.774717 10.869661 14.500010 8.468445 9.801528 48 H 7.116438 9.900605 12.364512 6.202322 8.288806 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614844 10.960563 13.052096 0.000000 10 C 3.212862 2.969905 4.411973 10.374907 0.000000 11 C 2.488273 4.469069 5.834430 10.046927 1.555572 12 C 3.591293 2.427730 3.601601 10.460318 1.547726 13 C 4.647680 3.294075 4.151073 11.797861 1.531821 14 C 2.992471 5.403114 6.896011 10.062959 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082658 4.243383 12.911657 2.561610 17 C 5.450047 3.619080 4.525511 12.160048 2.551310 18 C 1.380651 6.098835 7.853435 6.862629 4.405062 19 C 6.840147 4.972796 4.702728 14.201482 3.854650 20 C 6.787307 4.587938 4.959973 13.510330 3.842446 21 C 6.101779 2.198885 1.322839 12.518635 3.526185 22 C 2.315790 6.493422 7.948676 7.761831 4.760173 23 C 7.360924 5.157992 5.022172 14.445915 4.320777 24 C 2.460618 6.875469 8.792196 5.387743 5.526984 25 C 6.532704 1.321998 1.355525 12.113119 4.072704 26 C 3.739839 8.073435 9.902989 4.831535 6.815483 27 C 2.842032 6.699598 8.797268 4.832310 5.589215 28 C 4.878040 8.965975 10.884187 3.509087 7.921402 29 C 4.226327 7.747042 9.885292 3.508827 6.890268 30 C 5.071021 8.819071 10.875194 2.595990 7.952587 31 C 6.474973 9.978673 12.060554 1.158044 9.282770 32 H 3.328705 4.933724 5.913554 10.941296 2.140817 33 H 3.035346 2.721088 4.204859 9.489658 2.159667 34 H 3.997061 3.302526 3.914461 11.067832 2.200608 35 H 2.751846 5.337169 7.093666 9.272202 2.809910 36 H 4.032471 5.492053 6.787180 11.025313 2.769113 37 H 3.215200 6.409158 7.848760 10.085276 3.494348 38 H 3.798354 2.055041 4.152644 9.742021 1.936747 39 H 5.212523 3.576127 4.907198 11.446005 2.725015 40 H 7.583193 5.776621 5.184804 15.052143 4.715175 41 H 7.523306 5.202404 5.604483 13.909107 4.717944 42 H 6.401396 3.226317 2.155155 13.074447 3.916604 43 H 3.358685 7.324014 8.676294 7.724984 5.770635 44 H 7.265855 2.101910 2.150981 12.362279 4.910846 45 H 4.092480 8.464337 10.135997 5.635981 7.100366 46 H 2.469704 5.934394 8.093980 5.651556 4.806086 47 H 5.842806 9.922881 11.778951 3.488853 8.902489 48 H 4.861620 7.895549 10.096695 3.487799 7.224770 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059923 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840995 4.494030 17 C 3.548535 3.660882 1.395490 3.583320 4.888723 18 C 3.670965 4.424875 5.880401 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854397 5.829366 20 C 4.723045 4.816338 2.436794 4.643029 6.144894 21 C 4.797911 2.527950 3.431169 6.002973 5.393876 22 C 3.914111 4.506007 6.162180 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162056 6.512680 24 C 4.940031 5.572423 7.019641 5.312298 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180155 26 C 6.159275 6.717869 8.317082 6.569261 4.720261 27 C 5.225174 5.824365 7.024714 5.364601 4.127700 28 C 7.354378 7.857394 9.422426 7.643483 5.971429 29 C 6.588551 7.106072 8.298941 6.631623 5.513345 30 C 7.537472 8.025558 9.413558 7.669337 6.301404 31 C 8.921390 9.363519 10.722138 8.981339 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721650 1.089879 2.897610 4.203669 3.033277 35 H 2.160537 4.172175 3.510138 1.090486 2.737816 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722437 38 H 3.227511 2.449939 2.685973 3.766268 3.750237 39 H 3.735005 3.917207 2.133553 3.577350 4.908380 40 H 5.159449 5.044432 3.426071 5.646114 6.479833 41 H 5.604014 5.735711 3.423558 5.339400 6.999065 42 H 4.941999 2.860827 3.752124 6.229918 5.528640 43 H 4.948876 5.363721 7.158858 5.825771 3.494297 44 H 6.457714 4.456933 4.797648 7.243120 7.037776 45 H 6.334168 6.888037 8.583623 6.863346 4.839156 46 H 4.580787 5.215263 6.173511 4.622989 3.727908 47 H 8.291580 8.765456 10.410262 8.612265 6.866433 48 H 7.060291 7.543187 8.550207 6.972230 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402084 4.185373 6.869796 4.129206 4.805161 22 C 6.652094 7.247077 1.368373 8.007702 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910837 7.745806 1.475049 9.258106 9.116973 25 C 4.534246 4.153600 7.384458 5.130805 4.785970 26 C 9.125753 9.106614 2.508055 10.487240 10.473687 27 C 8.099199 7.516202 2.484381 9.395354 8.888536 28 C 10.321731 10.101010 3.778912 11.674631 11.479450 29 C 9.422686 8.687733 3.763801 10.700488 10.047369 30 C 10.454061 9.913446 4.266664 11.770852 11.286153 31 C 11.808058 11.139152 5.704594 13.109399 12.500488 32 H 2.765944 3.846523 4.315013 3.985861 4.811414 33 H 4.123113 4.471007 3.659642 5.449165 5.722611 34 H 2.942031 4.210158 4.680621 4.229903 5.209973 35 H 4.551627 3.774521 4.071403 5.567813 4.933610 36 H 3.381428 2.958687 5.335339 4.156500 3.803198 37 H 4.574518 4.589585 4.290080 5.532194 5.540496 38 H 3.962718 2.851587 4.917871 5.012654 4.165620 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335488 4.693742 7.094882 3.997514 5.204988 43 H 7.567636 8.282153 2.213683 8.914733 9.544902 44 H 5.408496 4.672905 8.125106 5.877463 5.188539 45 H 9.249196 9.498276 2.735441 10.614036 10.840229 46 H 7.330499 6.551096 2.673395 8.581732 7.912435 47 H 11.257765 11.134423 4.655195 12.619605 12.511550 48 H 9.761871 8.771613 4.633866 10.983989 10.096334 21 22 23 24 25 21 C 0.000000 22 C 6.837632 0.000000 23 C 4.756592 8.826065 0.000000 24 C 7.934309 2.536680 9.768363 0.000000 25 C 2.091511 7.702236 5.217841 8.162777 0.000000 26 C 9.018163 3.022594 11.072159 1.401365 9.328223 27 C 8.099963 3.766754 9.714105 1.400856 7.980329 28 C 10.094441 4.404392 12.174932 2.421961 10.202331 29 C 9.280736 4.948088 10.948938 2.422024 8.981719 30 C 10.212165 5.203035 12.118497 2.791753 10.044065 31 C 11.474490 6.616787 13.395524 4.229700 11.162993 32 H 4.769773 4.230504 4.838548 5.697218 5.924847 33 H 3.245748 3.817188 6.102059 4.692258 3.888669 34 H 2.642764 4.444627 5.188138 5.971780 4.134688 35 H 6.321318 4.869948 5.694312 4.863362 6.510840 36 H 5.984570 5.798471 4.302640 6.375296 6.461715 37 H 6.875161 4.677860 5.930698 5.330845 7.535786 38 H 3.770889 5.622247 5.057093 5.622968 3.251049 39 H 4.680607 7.217167 3.372270 7.354249 4.238205 40 H 4.581330 8.524375 2.163054 9.986764 5.829426 41 H 5.641968 9.388801 2.141532 9.781218 5.300247 42 H 1.081185 6.861761 4.882261 8.273486 3.152428 43 H 7.557380 1.079922 9.796670 2.941689 8.488265 44 H 3.135850 8.551615 5.751297 8.774867 1.080504 45 H 9.162799 2.726978 11.317245 2.161991 9.694774 46 H 7.454578 4.031063 8.803282 2.146684 7.218570 47 H 10.968914 5.068211 13.169584 3.406310 11.139118 48 H 9.609884 5.890335 11.100708 3.406705 9.085852 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805526 6.152499 8.075692 7.531515 8.391744 33 H 5.792483 4.971264 6.891870 6.215562 7.072675 34 H 7.002668 6.439324 8.235020 7.760586 8.567879 35 H 6.183736 4.662321 7.124159 5.845666 6.978163 36 H 7.651039 6.349315 8.708667 7.584840 8.678718 37 H 6.461483 5.534637 7.555104 6.775374 7.690731 38 H 6.961892 5.267014 7.824640 6.356939 7.560504 39 H 8.745053 6.945528 9.631520 8.025129 9.310915 40 H 11.157684 10.230725 12.393442 11.562694 12.577939 41 H 11.162471 9.422378 12.094535 10.502173 11.793665 42 H 9.287578 8.600508 10.443479 9.835975 10.691521 43 H 2.916133 4.304238 4.246810 5.302417 5.276919 44 H 9.947026 8.448426 10.720317 9.340859 10.442116 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398291 3.329254 0.000000 34 H 9.946563 2.562211 1.782545 0.000000 35 H 8.226746 3.061651 4.269410 4.699611 0.000000 36 H 9.963281 2.502438 4.747914 4.521918 1.777485 37 H 9.003334 2.488116 4.909122 4.831506 1.774753 38 H 8.740963 4.038715 2.567894 3.507069 3.450581 39 H 10.467904 4.300905 4.513772 4.670744 3.444594 40 H 13.942980 4.520699 6.127514 4.696285 6.453969 41 H 12.943885 5.785601 6.577217 6.217409 5.484798 42 H 12.000546 4.678436 3.636497 2.534680 6.707161 43 H 6.618989 5.166601 4.632101 5.206469 5.932545 44 H 11.472929 6.864987 4.778287 5.186482 7.124801 45 H 4.587357 6.825840 5.997039 7.006727 6.639168 46 H 4.600729 5.592521 4.467645 5.939424 3.821923 47 H 2.674336 8.951080 7.786604 9.075114 8.138886 48 H 2.673181 8.067931 6.701196 8.300457 6.074053 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963688 4.801170 0.000000 39 H 3.095285 4.632516 2.390031 0.000000 40 H 4.975803 6.201102 5.988402 4.955787 0.000000 41 H 4.460378 6.230057 4.724909 2.501819 4.297649 42 H 6.205304 6.991506 4.582176 5.346294 4.212410 43 H 6.842732 5.655003 6.600572 8.272126 9.365266 44 H 7.148477 8.296887 3.768107 4.599093 6.604733 45 H 7.950800 6.661205 7.482002 9.248874 11.196664 46 H 5.533193 4.945292 4.345692 5.923624 9.468730 47 H 9.688961 8.460634 8.858920 10.691131 13.301298 48 H 7.840307 7.199099 6.449413 8.003745 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127949 0.000000 43 H 10.431175 7.512990 0.000000 44 H 5.503109 4.168857 9.340955 0.000000 45 H 11.600625 9.310457 2.267119 10.392882 0.000000 46 H 8.400491 8.022462 4.774030 7.655055 4.295394 47 H 13.147673 11.271166 4.702803 11.667600 2.461275 48 H 10.446557 10.255629 6.322290 9.330487 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733112547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3622 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000781 -0.000003158 -0.000001978 2 9 0.000000502 -0.000002421 -0.000000203 3 9 -0.000000329 0.000001273 0.000000598 4 8 -0.000000319 0.000001458 0.000000682 5 7 0.000000047 -0.000001100 0.000003030 6 7 0.000000131 -0.000000165 -0.000001573 7 7 -0.000000345 0.000000161 0.000004098 8 7 -0.000000177 -0.000001198 0.000005334 9 7 -0.000000512 0.000002737 -0.000001078 10 6 -0.000000120 0.000000047 0.000000278 11 6 0.000000226 -0.000000463 -0.000001564 12 6 0.000000138 -0.000001378 0.000001474 13 6 -0.000000126 0.000000325 0.000000379 14 6 -0.000000038 0.000001053 -0.000002729 15 6 0.000000276 -0.000001128 -0.000001645 16 6 0.000000235 -0.000000836 0.000000117 17 6 -0.000000372 0.000001914 0.000000734 18 6 0.000000418 -0.000001141 -0.000001660 19 6 0.000000141 -0.000000615 0.000000258 20 6 -0.000000491 0.000002274 0.000000714 21 6 0.000000266 -0.000002117 0.000003898 22 6 0.000000648 -0.000002743 -0.000001966 23 6 -0.000000240 0.000000968 0.000000543 24 6 0.000000145 -0.000000298 -0.000001579 25 6 -0.000000225 0.000000097 0.000005148 26 6 0.000000294 -0.000001128 -0.000001984 27 6 -0.000000206 0.000001299 -0.000000994 28 6 0.000000190 -0.000000368 -0.000001769 29 6 -0.000000463 0.000002112 -0.000001002 30 6 -0.000000234 0.000001252 -0.000001292 31 6 -0.000000198 0.000002145 -0.000001254 32 1 0.000000402 -0.000001435 -0.000001922 33 1 0.000000183 -0.000001442 0.000001581 34 1 0.000000477 -0.000002577 0.000001020 35 1 -0.000000259 0.000001999 -0.000002407 36 1 -0.000000132 0.000001483 -0.000002696 37 1 0.000000115 0.000000659 -0.000004023 38 1 -0.000000409 0.000001523 0.000001866 39 1 -0.000000660 0.000002907 0.000000809 40 1 0.000000307 -0.000001603 0.000000052 41 1 -0.000000767 0.000003484 0.000000974 42 1 0.000000418 -0.000003135 0.000003448 43 1 0.000000875 -0.000003743 -0.000002059 44 1 -0.000000611 0.000001060 0.000006205 45 1 0.000000637 -0.000002366 -0.000002417 46 1 -0.000000335 0.000001936 -0.000000756 47 1 0.000000347 -0.000000965 -0.000002164 48 1 -0.000000631 0.000003356 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000029 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= -1.82D-11 DEPred=-1.47D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.49187767D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 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0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? 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=-1.023909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550729 2.613042 2 9 0 -3.555454 -0.924293 1.740453 3 9 0 -6.938807 -0.986685 -1.491122 4 8 0 -0.783504 0.306806 -1.221874 5 7 0 -2.203771 2.004644 0.784484 6 7 0 1.569202 -1.036965 0.238664 7 7 0 -1.994651 2.742601 -0.325307 8 7 0 -3.829710 3.466290 0.764808 9 7 0 8.696810 0.780436 -1.731136 10 6 0 -1.506662 -0.179505 -0.116719 11 6 0 -0.867569 -1.537878 0.290940 12 6 0 -1.387729 0.834052 1.046902 13 6 0 -2.976277 -0.397513 -0.489788 14 6 0 -0.783458 -2.491135 -0.903818 15 6 0 0.498718 -1.349557 0.899586 16 6 0 -3.934627 -0.764331 0.453200 17 6 0 -3.420332 -0.237581 -1.803039 18 6 0 2.669095 -0.932672 1.066648 19 6 0 -5.270065 -0.968418 0.152996 20 6 0 -4.752106 -0.433351 -2.158054 21 6 0 -3.306596 2.438578 1.412929 22 6 0 2.416188 -1.173761 2.389659 23 6 0 -5.651869 -0.795500 -1.168824 24 6 0 3.973880 -0.574167 0.479467 25 6 0 -2.993479 3.608020 -0.292586 26 6 0 5.158054 -0.666341 1.223145 27 6 0 4.034256 -0.132049 -0.848421 28 6 0 6.375306 -0.316800 0.660597 29 6 0 5.247065 0.218500 -1.422343 30 6 0 6.420951 0.127799 -0.666384 31 6 0 7.681610 0.489294 -1.256089 32 1 0 -1.519502 -1.969453 1.057596 33 1 0 -0.343396 1.144258 1.131730 34 1 0 -1.718778 0.407347 1.993562 35 1 0 -0.125091 -2.073246 -1.666106 36 1 0 -1.773502 -2.650970 -1.336817 37 1 0 -0.383543 -3.455392 -0.583228 38 1 0 -1.026484 1.241687 -1.341723 39 1 0 -2.695118 0.039270 -2.559140 40 1 0 -5.980299 -1.248885 0.920525 41 1 0 -5.093713 -0.310211 -3.178579 42 1 0 -3.674657 1.985517 2.322999 43 1 0 3.095478 -1.143423 3.228632 44 1 0 -3.115036 4.364804 -1.054158 45 1 0 5.135321 -1.024859 2.246424 46 1 0 3.117395 -0.064914 -1.421939 47 1 0 7.289513 -0.391326 1.238475 48 1 0 5.290734 0.562825 -2.449489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531299 4.239657 6.295503 0.000000 5 N 4.975466 3.364461 6.045411 2.987522 0.000000 6 N 2.561246 5.341363 8.682217 3.078006 4.876950 7 N 5.885798 4.488829 6.301696 2.864229 1.349055 8 N 7.044983 4.506032 5.880875 4.817532 2.186429 9 N 9.345262 12.848190 15.736989 9.505789 11.253875 10 C 3.802590 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114851 6.351337 2.387160 3.818179 12 C 3.569778 2.876077 6.369546 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138976 6.363695 2.815960 5.007962 15 C 1.744572 4.162236 7.820737 2.981313 4.308986 16 C 5.225161 1.351436 3.585376 3.725961 3.282200 17 C 6.219566 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260917 9.942679 4.323665 5.696689 19 C 6.536527 2.337062 2.342682 4.862683 4.317410 20 C 7.373674 4.107476 2.352156 4.144160 4.593078 21 C 5.820158 3.387935 5.775716 4.225238 1.341441 22 C 1.715290 6.012005 10.129728 5.047106 5.832913 23 C 7.480433 3.588236 1.340386 4.991880 4.852381 24 C 3.981070 7.642220 11.096852 5.128682 6.701244 25 C 7.009104 4.999092 6.173606 4.079900 2.086751 26 C 4.698521 8.732661 12.401770 6.498250 7.843664 27 C 4.972874 8.058139 11.025043 4.852100 6.792998 28 C 6.073786 10.007753 13.503490 7.428402 8.888477 29 C 6.290302 9.423034 12.245516 6.034546 7.973415 30 C 6.755979 10.316415 13.431508 7.228056 8.945021 31 C 8.189680 11.715335 14.696610 8.467150 10.206909 32 H 2.789425 2.388253 6.068827 3.304396 4.041814 33 H 3.266480 3.868690 7.410784 2.536627 2.078904 34 H 3.217344 2.282698 6.429234 3.350206 2.061176 35 H 4.400414 4.969116 6.902025 2.509083 5.191868 36 H 4.818657 3.953018 5.428999 3.121177 5.134179 37 H 3.891860 4.676213 7.063304 3.836922 5.915730 38 H 5.159599 4.537286 6.320088 0.973348 2.547325 39 H 6.418900 4.489447 4.494680 2.348216 3.909468 40 H 6.953980 2.580216 2.608357 5.832385 4.986594 41 H 8.325988 5.190396 2.590270 4.773604 5.423669 42 H 5.677668 2.969943 5.834054 4.872675 2.128591 43 H 2.451437 6.818914 11.089974 6.079200 6.630704 44 H 7.964974 5.998196 6.591706 4.683110 3.127517 45 H 4.424200 8.706072 12.639433 6.988199 8.073255 46 H 4.904729 7.434122 10.098596 3.923674 6.120963 47 H 6.774717 10.869652 14.500008 8.468430 9.801491 48 H 7.116441 9.900614 12.364510 6.202335 8.288850 6 7 8 9 10 6 N 0.000000 7 N 5.225346 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614844 10.960556 13.052098 0.000000 10 C 3.212861 2.969906 4.411968 10.374906 0.000000 11 C 2.488273 4.469069 5.834427 10.046926 1.555572 12 C 3.591295 2.427730 3.601601 10.460320 1.547726 13 C 4.647679 3.294079 4.151064 11.797859 1.531821 14 C 2.992471 5.403116 6.896005 10.062957 2.546799 15 C 1.296329 4.946010 6.476561 8.869402 2.534452 16 C 5.514753 4.082665 4.243379 12.911655 2.561610 17 C 5.450048 3.619081 4.525493 12.160044 2.551310 18 C 1.380651 6.098828 7.853435 6.862630 4.405061 19 C 6.840147 4.972803 4.702720 14.201480 3.854650 20 C 6.787308 4.587940 4.959953 13.510325 3.842446 21 C 6.101779 2.198885 1.322839 12.518640 3.526180 22 C 2.315789 6.493415 7.948676 7.761833 4.760171 23 C 7.360924 5.157996 5.022156 14.445912 4.320777 24 C 2.460618 6.875462 8.792197 5.387744 5.526983 25 C 6.532701 1.321998 1.355526 12.113114 4.072701 26 C 3.739843 8.073400 9.902960 4.831536 6.815475 27 C 2.842027 6.699626 8.797301 4.832310 5.589223 28 C 4.878043 8.965943 10.884162 3.509087 7.921395 29 C 4.226323 7.747065 9.885323 3.508827 6.890275 30 C 5.071021 8.819064 10.875196 2.595990 7.952586 31 C 6.474973 9.978666 12.060556 1.158044 9.282769 32 H 3.328705 4.933725 5.913552 10.941295 2.140817 33 H 3.035347 2.721085 4.204861 9.489662 2.159667 34 H 3.997064 3.302525 3.914461 11.067838 2.200608 35 H 2.751846 5.337170 7.093660 9.272199 2.809910 36 H 4.032471 5.492056 6.787172 11.025310 2.769113 37 H 3.215200 6.409159 7.848755 10.085274 3.494348 38 H 3.798351 2.055041 4.152639 9.742015 1.936748 39 H 5.212525 3.576124 4.907178 11.446001 2.725016 40 H 7.583193 5.776629 5.184800 15.052142 4.715175 41 H 7.523307 5.202404 5.604460 13.909102 4.717944 42 H 6.401399 3.226317 2.155155 13.074457 3.916598 43 H 3.358685 7.324008 8.676297 7.724988 5.770634 44 H 7.265851 2.101910 2.150981 12.362269 4.910845 45 H 4.092487 8.464282 10.135946 5.635981 7.100353 46 H 2.469694 5.934455 8.094043 5.651556 4.806104 47 H 5.842810 9.922833 11.778908 3.488854 8.902478 48 H 4.861614 7.895595 10.096748 3.487799 7.224781 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059923 0.000000 15 C 1.507532 2.889383 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840992 4.494029 17 C 3.548538 3.660880 1.395490 3.583324 4.888725 18 C 3.670965 4.424876 5.880401 4.269855 2.216357 19 C 4.441315 4.372699 2.449605 4.854396 5.829367 20 C 4.723048 4.816336 2.436794 4.643033 6.144896 21 C 4.797908 2.527950 3.431159 6.002967 5.393877 22 C 3.914110 4.506006 6.162180 4.777049 2.434731 23 C 5.056834 5.074227 2.788956 5.162058 6.512682 24 C 4.940031 5.572424 7.019640 5.312297 3.585314 25 C 5.598238 3.473839 4.010421 6.515941 6.180153 26 C 6.159279 6.717851 8.317076 6.569277 4.720264 27 C 5.225169 5.824390 7.024718 5.364580 4.127697 28 C 7.354381 7.857379 9.422421 7.643495 5.971431 29 C 6.588547 7.106093 8.298945 6.631605 5.513343 30 C 7.537472 8.025561 9.413556 7.669335 6.301404 31 C 8.921389 9.363521 10.722136 8.981337 7.721544 32 H 1.095004 2.806621 2.643405 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189653 2.642378 34 H 2.721650 1.089879 2.897609 4.203669 3.033280 35 H 2.160537 4.172176 3.510138 1.090486 2.737816 36 H 2.170088 4.239849 2.691133 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722437 38 H 3.227511 2.449938 2.685975 3.766269 3.750234 39 H 3.735009 3.917204 2.133553 3.577358 4.908382 40 H 5.159448 5.044432 3.426071 5.646111 6.479833 41 H 5.604018 5.735708 3.423558 5.339407 6.999067 42 H 4.941995 2.860827 3.752111 6.229911 5.528642 43 H 4.948876 5.363721 7.158858 5.825771 3.494297 44 H 6.457713 4.456933 4.797648 7.243118 7.037773 45 H 6.334177 6.888003 8.583615 6.863376 4.839162 46 H 4.580777 5.215310 6.173522 4.622949 3.727903 47 H 8.291585 8.765431 10.410253 8.612286 6.866436 48 H 7.060283 7.543221 8.550213 6.972200 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402077 4.185357 6.869798 4.129197 4.805142 22 C 6.652094 7.247077 1.368373 8.007703 8.521405 23 C 2.362383 2.386055 8.617111 1.386681 1.385389 24 C 7.910837 7.745805 1.475049 9.258106 9.116972 25 C 4.534249 4.153591 7.384453 5.130806 4.785961 26 C 9.125748 9.106610 2.508055 10.487237 10.473685 27 C 8.099204 7.516204 2.484381 9.395357 8.888537 28 C 10.321726 10.101005 3.778912 11.674627 11.479446 29 C 9.422690 8.687733 3.763801 10.700489 10.047368 30 C 10.454060 9.913443 4.266664 11.770851 11.286150 31 C 11.808057 11.139148 5.704595 13.109398 12.500485 32 H 2.765944 3.846528 4.315013 3.985862 4.811419 33 H 4.123113 4.471006 3.659641 5.449164 5.722610 34 H 2.942029 4.210155 4.680625 4.229900 5.209969 35 H 4.551624 3.774524 4.071403 5.567812 4.933613 36 H 3.381425 2.958693 5.335340 4.156498 3.803203 37 H 4.574515 4.589590 4.290082 5.532193 5.540502 38 H 3.962721 2.851588 4.917865 5.012656 4.165622 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400548 1.083203 42 H 3.335475 4.693723 7.094887 3.997496 5.204965 43 H 7.567636 8.282153 2.213683 8.914734 9.544903 44 H 5.408501 4.672898 8.125099 5.877467 5.188532 45 H 9.249189 9.498272 2.735442 10.614032 10.840228 46 H 7.330509 6.551102 2.673396 8.581738 7.912437 47 H 11.257758 11.134416 4.655195 12.619599 12.511545 48 H 9.761877 8.771615 4.633867 10.983993 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756576 8.826065 0.000000 24 C 7.934312 2.536681 9.768362 0.000000 25 C 2.091511 7.702231 5.217837 8.162772 0.000000 26 C 9.018140 3.022592 11.072156 1.401365 9.328189 27 C 8.099996 3.766759 9.714106 1.400857 7.980359 28 C 10.094422 4.404391 12.174929 2.421961 10.202299 29 C 9.280767 4.948092 10.948938 2.422024 8.981746 30 C 10.212171 5.203037 12.118495 2.791754 10.044061 31 C 11.474495 6.616789 13.395521 4.229700 11.162989 32 H 4.769770 4.230504 4.838551 5.697218 5.924846 33 H 3.245751 3.817184 6.102058 4.692259 3.888669 34 H 2.642764 4.444630 5.188135 5.971784 4.134688 35 H 6.321312 4.869949 5.694313 4.863361 6.510837 36 H 5.984562 5.798471 4.302642 6.375296 6.461712 37 H 6.875156 4.677862 5.930701 5.330846 7.535784 38 H 3.770884 5.622241 5.057095 5.622962 3.251045 39 H 4.680590 7.217167 3.372270 7.354248 4.238191 40 H 4.581324 8.524376 2.163054 9.986764 5.829430 41 H 5.641948 9.388802 2.141532 9.781217 5.300233 42 H 1.081185 6.861768 4.882239 8.273493 3.152428 43 H 7.557385 1.079922 9.796671 2.941691 8.488262 44 H 3.135850 8.551609 5.751296 8.774860 1.080504 45 H 9.162755 2.726972 11.317244 2.161992 9.694717 46 H 7.454637 4.031069 8.803285 2.146684 7.218633 47 H 10.968880 5.068208 13.169579 3.406310 11.139068 48 H 9.609933 5.890340 11.100708 3.406705 9.085903 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437946 32 H 6.805531 6.152494 8.075696 7.531511 8.391744 33 H 5.792458 4.971297 6.891851 6.215590 7.072679 34 H 7.002654 6.439349 8.235009 7.760608 8.567885 35 H 6.183751 4.662298 7.124171 5.845646 6.978160 36 H 7.651054 6.349295 8.708678 7.584822 8.678715 37 H 6.461509 5.534609 7.555124 6.775348 7.690730 38 H 6.961870 5.267029 7.824619 6.356951 7.560498 39 H 8.745049 6.945530 9.631515 8.025129 9.310912 40 H 11.157681 10.230728 12.393439 11.562696 12.577939 41 H 11.162469 9.422377 12.094532 10.502170 11.793662 42 H 9.287562 8.600542 10.443467 9.836007 10.691531 43 H 2.916128 4.304246 4.246808 5.302426 5.276924 44 H 9.946987 8.448455 10.720280 9.340885 10.442109 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398296 3.329252 0.000000 34 H 9.946569 2.562211 1.782545 0.000000 35 H 8.226744 3.061651 4.269412 4.699612 0.000000 36 H 9.963278 2.502438 4.747914 4.521916 1.777485 37 H 9.003332 2.488116 4.909122 4.831507 1.774753 38 H 8.740957 4.038715 2.567893 3.507068 3.450582 39 H 10.467900 4.300910 4.513770 4.670741 3.444601 40 H 13.942979 4.520699 6.127513 4.696283 6.453967 41 H 12.943880 5.785607 6.577215 6.217405 5.484803 42 H 12.000556 4.678432 3.636501 2.534681 6.707155 43 H 6.618994 5.166601 4.632098 5.206472 5.932545 44 H 11.472921 6.864987 4.778286 5.186482 7.124798 45 H 4.587357 6.825851 5.996995 7.006699 6.639197 46 H 4.600729 5.592511 4.467706 5.939466 3.821876 47 H 2.674337 8.951086 7.786572 9.075094 8.138906 48 H 2.673181 8.067923 6.701240 8.300490 6.074020 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095294 4.632523 2.390031 0.000000 40 H 4.975799 6.201098 5.988405 4.955787 0.000000 41 H 4.460386 6.230064 4.724910 2.501819 4.297650 42 H 6.205292 6.991500 4.582171 5.346275 4.212395 43 H 6.842732 5.655004 6.600566 8.272126 9.365266 44 H 7.148475 8.296885 3.768103 4.599081 6.604740 45 H 7.950829 6.661253 7.481970 9.248870 11.196660 46 H 5.533156 4.945236 4.345731 5.923629 9.468736 47 H 9.688981 8.460667 8.858892 10.691124 13.301293 48 H 7.840277 7.199057 6.449438 8.003746 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127924 0.000000 43 H 10.431176 7.513000 0.000000 44 H 5.503098 4.168857 9.340950 0.000000 45 H 11.600625 9.310421 2.267101 10.392820 0.000000 46 H 8.400491 8.022518 4.774042 7.655120 4.295394 47 H 13.147669 11.271139 4.702797 11.667544 2.461274 48 H 10.446554 10.255678 6.322300 9.330540 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6736143821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 494 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000798 -0.000003226 -0.000001864 2 9 0.000000493 -0.000002419 -0.000000056 3 9 -0.000000212 0.000001262 0.000000619 4 8 -0.000000356 0.000001369 0.000000706 5 7 0.000000181 -0.000001130 0.000003200 6 7 0.000000205 -0.000000267 -0.000001620 7 7 -0.000000504 0.000000165 0.000003790 8 7 -0.000000141 -0.000001354 0.000005181 9 7 -0.000000364 0.000002745 -0.000001136 10 6 0.000000068 -0.000000029 0.000000173 11 6 0.000000181 -0.000000580 -0.000001600 12 6 0.000000194 -0.000001426 0.000001519 13 6 0.000000050 0.000000375 0.000000425 14 6 -0.000000057 0.000001087 -0.000002724 15 6 0.000000239 -0.000000964 -0.000001697 16 6 0.000000098 -0.000000918 0.000000088 17 6 -0.000000521 0.000001950 0.000000564 18 6 0.000000386 -0.000001181 -0.000001670 19 6 0.000000066 -0.000000612 0.000000205 20 6 -0.000000455 0.000002267 0.000000786 21 6 0.000000079 -0.000001902 0.000003946 22 6 0.000000626 -0.000002638 -0.000001980 23 6 -0.000000294 0.000001001 0.000000539 24 6 0.000000127 -0.000000292 -0.000001573 25 6 -0.000000202 0.000000340 0.000005375 26 6 0.000000309 -0.000001143 -0.000001969 27 6 -0.000000174 0.000001325 -0.000001002 28 6 0.000000296 -0.000000293 -0.000001987 29 6 -0.000000332 0.000002147 -0.000000914 30 6 -0.000000141 0.000001252 -0.000001261 31 6 -0.000000597 0.000002061 -0.000001099 32 1 0.000000424 -0.000001415 -0.000001976 33 1 0.000000176 -0.000001410 0.000001576 34 1 0.000000461 -0.000002604 0.000001074 35 1 -0.000000256 0.000002008 -0.000002404 36 1 -0.000000141 0.000001482 -0.000002696 37 1 0.000000120 0.000000659 -0.000004015 38 1 -0.000000433 0.000001539 0.000001884 39 1 -0.000000632 0.000002886 0.000000804 40 1 0.000000329 -0.000001597 0.000000040 41 1 -0.000000758 0.000003467 0.000000998 42 1 0.000000455 -0.000003162 0.000003442 43 1 0.000000883 -0.000003735 -0.000002057 44 1 -0.000000590 0.000001004 0.000006217 45 1 0.000000622 -0.000002419 -0.000002437 46 1 -0.000000368 0.000001967 -0.000000733 47 1 0.000000310 -0.000001013 -0.000002201 48 1 -0.000000648 0.000003370 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001708 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 0.000000044 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= 5.41D-11 DEPred=-1.02D-11 R=-5.29D+00 Trust test=-5.29D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.49314353D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 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0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14161 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13833 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00001 -0.00001 3.12660 D5 -2.90006 -0.00000 0.00000 -0.00001 -0.00001 -2.90007 D6 -0.82120 0.00000 0.00000 -0.00001 -0.00001 -0.82120 D7 1.30089 0.00000 0.00000 -0.00001 -0.00001 1.30089 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00001 0.00001 -1.01989 D11 1.05743 0.00000 0.00000 0.00001 0.00001 1.05744 D12 3.12680 0.00000 0.00000 0.00001 0.00001 3.12681 D13 1.96643 0.00000 0.00000 0.00002 0.00002 1.96645 D14 -2.23942 0.00000 0.00000 0.00002 0.00002 -2.23940 D15 -0.17005 -0.00000 0.00000 0.00001 0.00001 -0.17004 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 -0.00001 -0.00001 -3.01906 D19 0.12971 -0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92873 0.00000 0.00000 -0.00000 -0.00000 -0.92874 D31 1.22458 0.00000 0.00000 -0.00000 -0.00000 1.22458 D32 -3.00909 0.00000 0.00000 -0.00000 -0.00000 -3.00909 D33 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84150 -0.00000 0.00000 -0.00000 -0.00000 -0.84150 D35 1.20801 0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16521 -0.00000 0.00000 -0.00000 -0.00000 1.16521 D37 -2.96466 -0.00000 0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91515 -0.00000 0.00000 -0.00000 -0.00000 -0.91515 D39 1.29056 -0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 0.00000 0.00000 0.00000 0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 0.00000 0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85339 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91252 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 0.00000 0.00000 0.00000 0.00000 1.25941 D48 -3.04263 -0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00001 0.00001 0.10023 D50 1.18224 0.00000 0.00000 0.00001 0.00001 1.18225 D51 -1.95810 0.00000 0.00000 0.00001 0.00001 -1.95809 D52 -0.93657 -0.00000 0.00000 0.00000 0.00000 -0.93656 D53 2.20627 -0.00000 0.00000 0.00001 0.00001 2.20628 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 0.00000 0.00000 -0.00000 -0.00000 -3.08734 D57 -1.06298 -0.00000 0.00000 -0.00000 -0.00000 -1.06298 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 -0.00000 0.00000 -0.00000 -0.00000 1.05321 D62 -1.03912 -0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86192 0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28297 -0.00000 0.00000 -0.00001 -0.00001 -1.28298 D65 -2.25666 0.00000 0.00000 -0.00000 -0.00000 -2.25666 D66 0.88164 -0.00000 0.00000 -0.00001 -0.00001 0.88163 D67 -0.17297 0.00000 0.00000 -0.00000 -0.00000 -0.17297 D68 2.96532 -0.00000 0.00000 -0.00001 -0.00001 2.96532 D69 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13275 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 -0.00000 0.00000 0.00001 0.00001 -3.12663 D87 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95714 0.00000 0.00000 0.00008 0.00008 -2.95706 D90 0.18452 0.00000 0.00000 0.00008 0.00008 0.18460 D91 0.19261 0.00000 0.00000 0.00008 0.00008 0.19270 D92 -2.94891 0.00000 0.00000 0.00008 0.00008 -2.94883 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00001 0.00001 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00001 -0.00001 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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=-2.487993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550696 2.613052 2 9 0 -3.555459 -0.924271 1.740456 3 9 0 -6.938799 -0.986725 -1.491130 4 8 0 -0.783506 0.306807 -1.221876 5 7 0 -2.203782 2.004653 0.784474 6 7 0 1.569204 -1.036958 0.238668 7 7 0 -1.994676 2.742599 -0.325327 8 7 0 -3.829719 3.466302 0.764805 9 7 0 8.696820 0.780407 -1.731138 10 6 0 -1.506664 -0.179499 -0.116719 11 6 0 -0.867567 -1.537869 0.290949 12 6 0 -1.387734 0.834065 1.046897 13 6 0 -2.976277 -0.397516 -0.489789 14 6 0 -0.783454 -2.491133 -0.903802 15 6 0 0.498719 -1.349541 0.899593 16 6 0 -3.934629 -0.764327 0.453200 17 6 0 -3.420328 -0.237604 -1.803044 18 6 0 2.669097 -0.932660 1.066651 19 6 0 -5.270064 -0.968425 0.152994 20 6 0 -4.752100 -0.433386 -2.158061 21 6 0 -3.306599 2.438594 1.412929 22 6 0 2.416189 -1.173732 2.389665 23 6 0 -5.651865 -0.795527 -1.168830 24 6 0 3.973883 -0.574162 0.479469 25 6 0 -2.993500 3.608022 -0.292599 26 6 0 5.158067 -0.666424 1.223120 27 6 0 4.034249 -0.131965 -0.848393 28 6 0 6.375321 -0.316889 0.660571 29 6 0 5.247059 0.218578 -1.422315 30 6 0 6.420957 0.127790 -0.666383 31 6 0 7.681617 0.489275 -1.256090 32 1 0 -1.519499 -1.969440 1.057608 33 1 0 -0.343402 1.144276 1.131721 34 1 0 -1.718779 0.407365 1.993561 35 1 0 -0.125091 -2.073246 -1.666095 36 1 0 -1.773499 -2.650975 -1.336798 37 1 0 -0.383535 -3.455386 -0.583207 38 1 0 -1.026495 1.241685 -1.341734 39 1 0 -2.695112 0.039239 -2.559147 40 1 0 -5.980300 -1.248885 0.920524 41 1 0 -5.093703 -0.310263 -3.178589 42 1 0 -3.674648 1.985541 2.323008 43 1 0 3.095481 -1.143381 3.228637 44 1 0 -3.115065 4.364799 -1.054176 45 1 0 5.135340 -1.025011 2.246375 46 1 0 3.117380 -0.064764 -1.421891 47 1 0 7.289536 -0.391485 1.238426 48 1 0 5.290722 0.562964 -2.449441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531297 4.239656 6.295502 0.000000 5 N 4.975464 3.364450 6.045420 2.987525 0.000000 6 N 2.561247 5.341371 8.682214 3.078009 4.876959 7 N 5.885800 4.488813 6.301691 2.864231 1.349055 8 N 7.044978 4.506023 5.880907 4.817543 2.186430 9 N 9.345260 12.848199 15.736992 9.505800 11.253897 10 C 3.802588 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114857 6.351332 2.387160 3.818180 12 C 3.569775 2.876074 6.369551 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826820 14 C 3.953250 4.138982 6.363683 2.815961 5.007963 15 C 1.744572 4.162243 7.820734 2.981312 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219563 3.611948 3.610832 2.754445 3.633587 18 C 2.535022 6.260925 9.942678 4.323668 5.696699 19 C 6.536529 2.337062 2.342682 4.862683 4.317412 20 C 7.373671 4.107476 2.352155 4.144160 4.593089 21 C 5.820152 3.387930 5.775747 4.225247 1.341441 22 C 1.715290 6.012012 10.129726 5.047106 5.832916 23 C 7.480432 3.588236 1.340386 4.991880 4.852388 24 C 3.981069 7.642228 11.096851 5.128687 6.701258 25 C 7.009102 4.999079 6.173618 4.079908 2.086752 26 C 4.698521 8.732677 12.401771 6.498267 7.843717 27 C 4.972871 8.058136 11.025041 4.852090 6.792969 28 C 6.073786 10.007770 13.503492 7.428419 8.888528 29 C 6.290299 9.423033 12.245515 6.034541 7.973395 30 C 6.755977 10.316423 13.431509 7.228064 8.945039 31 C 8.189678 11.715344 14.696612 8.467159 10.206929 32 H 2.789426 2.388261 6.068822 3.304396 4.041813 33 H 3.266480 3.868689 7.410788 2.536625 2.078904 34 H 3.217339 2.282698 6.429243 3.350206 2.061176 35 H 4.400417 4.969120 6.902011 2.509082 5.191869 36 H 4.818658 3.953023 5.428985 3.121180 5.134181 37 H 3.891862 4.676222 7.063292 3.836922 5.915731 38 H 5.159600 4.537281 6.320084 0.973348 2.547330 39 H 6.418895 4.489447 4.494679 2.348217 3.909483 40 H 6.953983 2.580216 2.608357 5.832385 4.986592 41 H 8.325983 5.190396 2.590270 4.773604 5.423684 42 H 5.677658 2.969946 5.834098 4.872684 2.128590 43 H 2.451438 6.818921 11.089974 6.079198 6.630704 44 H 7.964974 5.998181 6.591712 4.683118 3.127517 45 H 4.424201 8.706095 12.639432 6.988222 8.073335 46 H 4.904724 7.434109 10.098591 3.923645 6.120891 47 H 6.774718 10.869674 14.500011 8.468454 9.801563 48 H 7.116437 9.900607 12.364509 6.202321 8.288804 6 7 8 9 10 6 N 0.000000 7 N 5.225360 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960592 13.052124 0.000000 10 C 3.212865 2.969904 4.411976 10.374914 0.000000 11 C 2.488273 4.469069 5.834433 10.046927 1.555573 12 C 3.591302 2.427731 3.601601 10.460334 1.547727 13 C 4.647681 3.294072 4.151079 11.797866 1.531821 14 C 2.992468 5.403114 6.896014 10.062954 2.546799 15 C 1.296329 4.946014 6.476564 8.869401 2.534453 16 C 5.514756 4.082653 4.243386 12.911663 2.561610 17 C 5.450045 3.619081 4.525524 12.160049 2.551309 18 C 1.380652 6.098845 7.853444 6.862628 4.405065 19 C 6.840148 4.972792 4.702734 14.201486 3.854650 20 C 6.787304 4.587939 4.959990 13.510329 3.842446 21 C 6.101787 2.198885 1.322839 12.518658 3.526188 22 C 2.315790 6.493425 7.948676 7.761830 4.760172 23 C 7.360922 5.157990 5.022185 14.445916 4.320777 24 C 2.460619 6.875485 8.792210 5.387743 5.526987 25 C 6.532714 1.321998 1.355526 12.113149 4.072706 26 C 3.739837 8.073466 9.903018 4.831535 6.815490 27 C 2.842034 6.699601 8.797268 4.832310 5.589215 28 C 4.878038 8.966009 10.884220 3.509086 7.921410 29 C 4.226329 7.747051 9.885298 3.508827 6.890270 30 C 5.071021 8.819094 10.875215 2.595990 7.952592 31 C 6.474973 9.978699 12.060579 1.158044 9.282776 32 H 3.328705 4.933722 5.913555 10.941295 2.140816 33 H 3.035357 2.721089 4.204858 9.489677 2.159667 34 H 3.997068 3.302526 3.914461 11.067847 2.200609 35 H 2.751845 5.337169 7.093669 9.272199 2.809909 36 H 4.032469 5.492052 6.787183 11.025310 2.769114 37 H 3.215193 6.409157 7.848763 10.085263 3.494348 38 H 3.798360 2.055043 4.152649 9.742036 1.936747 39 H 5.212520 3.576131 4.907214 11.446005 2.725015 40 H 7.583195 5.776616 5.184808 15.052148 4.715175 41 H 7.523301 5.202407 5.604503 13.909104 4.717944 42 H 6.401403 3.226317 2.155155 13.074466 3.916608 43 H 3.358685 7.324015 8.676291 7.724981 5.770633 44 H 7.265866 2.101910 2.150981 12.362312 4.910848 45 H 4.092475 8.464376 10.136036 5.635981 7.100374 46 H 2.469709 5.934380 8.093964 5.651557 4.806082 47 H 5.842803 9.922923 11.778993 3.488852 8.902499 48 H 4.861623 7.895549 10.096692 3.487799 7.224770 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530151 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889384 3.861649 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840991 4.494031 17 C 3.548533 3.660884 1.395490 3.583313 4.888720 18 C 3.670965 4.424883 5.880402 4.269852 2.216357 19 C 4.441314 4.372701 2.449605 4.854392 5.829367 20 C 4.723042 4.816341 2.436794 4.643020 6.144891 21 C 4.797913 2.527951 3.431176 6.002975 5.393879 22 C 3.914111 4.506009 6.162180 4.777049 2.434731 23 C 5.056830 5.074231 2.788956 5.162048 6.512679 24 C 4.940031 5.572433 7.019643 5.312294 3.585314 25 C 5.598242 3.473840 4.010426 6.515947 6.180157 26 C 6.159272 6.717890 8.317086 6.569250 4.720259 27 C 5.225177 5.824366 7.024713 5.364607 4.127702 28 C 7.354376 7.857415 9.422431 7.643472 5.971428 29 C 6.588554 7.106076 8.298942 6.631628 5.513347 30 C 7.537472 8.025572 9.413561 7.669333 6.301403 31 C 8.921390 9.363534 10.722142 8.981335 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897613 4.203669 3.033278 35 H 2.160537 4.172176 3.510132 1.090486 2.737818 36 H 2.170087 4.239850 2.691130 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722436 38 H 3.227512 2.449940 2.685971 3.766269 3.750237 39 H 3.735002 3.917210 2.133553 3.577343 4.908376 40 H 5.159448 5.044433 3.426071 5.646109 6.479834 41 H 5.604010 5.735714 3.423558 5.339390 6.999061 42 H 4.942002 2.860827 3.752134 6.229921 5.528641 43 H 4.948877 5.363721 7.158858 5.825773 3.494298 44 H 6.457716 4.456934 4.797649 7.243122 7.037779 45 H 6.334162 6.888063 8.583628 6.863327 4.839152 46 H 4.580793 5.215253 6.173508 4.623007 3.727912 47 H 8.291577 8.765482 10.410268 8.612250 6.866431 48 H 7.060295 7.543186 8.550207 6.972240 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383896 2.789571 7.991641 0.000000 20 C 2.756169 1.392114 8.106923 2.428071 0.000000 21 C 3.402088 4.185386 6.869804 4.129215 4.805176 22 C 6.652097 7.247074 1.368373 8.007705 8.521402 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745805 1.475049 9.258109 9.116971 25 C 4.534245 4.153609 7.384467 5.130806 4.785980 26 C 9.125759 9.106614 2.508054 10.487244 10.473686 27 C 8.099200 7.516199 2.484380 9.395355 8.888533 28 C 10.321738 10.101011 3.778911 11.674636 11.479449 29 C 9.422689 8.687731 3.763800 10.700489 10.047366 30 C 10.454066 9.913445 4.266663 11.770855 11.286151 31 C 11.808063 11.139152 5.704593 13.109403 12.500487 32 H 2.765946 3.846522 4.315012 3.985861 4.811413 33 H 4.123114 4.471008 3.659651 5.449166 5.722613 34 H 2.942034 4.210162 4.680628 4.229907 5.209977 35 H 4.551622 3.774510 4.071403 5.567805 4.933597 36 H 3.381423 2.958681 5.335338 4.156492 3.803188 37 H 4.574517 4.589579 4.290075 5.532190 5.540488 38 H 3.962716 2.851586 4.917875 5.012652 4.165619 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400547 1.083203 42 H 3.335498 4.693757 7.094887 3.997528 5.205006 43 H 7.567640 8.282150 2.213682 8.914736 9.544901 44 H 5.408493 4.672912 8.125116 5.877462 5.188547 45 H 9.249203 9.498277 2.735440 10.614041 10.840228 46 H 7.330497 6.551090 2.673395 8.581730 7.912430 47 H 11.257774 11.134425 4.655195 12.619611 12.511550 48 H 9.761871 8.771610 4.633866 10.983989 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756605 8.826065 0.000000 24 C 7.934322 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217847 8.162792 0.000000 26 C 9.018189 3.022596 11.072160 1.401364 9.328255 27 C 8.099963 3.766752 9.714103 1.400856 7.980330 28 C 10.094469 4.404392 12.174933 2.421961 10.202366 29 C 9.280741 4.948085 10.948936 2.422024 8.981726 30 C 10.212183 5.203033 12.118498 2.791753 10.044089 31 C 11.474511 6.616786 13.395524 4.229699 11.163020 32 H 4.769774 4.230505 4.838547 5.697218 5.924847 33 H 3.245747 3.817189 6.102060 4.692271 3.888669 34 H 2.642764 4.444629 5.188143 5.971789 4.134688 35 H 6.321320 4.869951 5.694301 4.863361 6.510843 36 H 5.984573 5.798471 4.302630 6.375294 6.461719 37 H 6.875163 4.677860 5.930692 5.330837 7.535788 38 H 3.770894 5.622247 5.057091 5.622976 3.251053 39 H 4.680620 7.217163 3.372270 7.354246 4.238217 40 H 4.581337 8.524380 2.163054 9.986767 5.829424 41 H 5.641985 9.388797 2.141532 9.781213 5.300260 42 H 1.081185 6.861760 4.882279 8.273496 3.152428 43 H 7.557378 1.079922 9.796671 2.941688 8.488264 44 H 3.135850 8.551617 5.751300 8.774884 1.080504 45 H 9.162834 2.726982 11.317246 2.161991 9.694814 46 H 7.454563 4.031059 8.803278 2.146684 7.218554 47 H 10.968951 5.068212 13.169586 3.406310 11.139162 48 H 9.609881 5.890332 11.100706 3.406705 9.085851 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152502 8.075689 7.531517 8.391743 33 H 5.792508 4.971265 6.891896 6.215567 7.072692 34 H 7.002686 6.439325 8.235038 7.760589 8.567891 35 H 6.183727 4.662330 7.124150 5.845673 6.978161 36 H 7.651028 6.349322 8.708657 7.584846 8.678715 37 H 6.461462 5.534643 7.555083 6.775375 7.690720 38 H 6.961908 5.267014 7.824657 6.356943 7.560516 39 H 8.745052 6.945523 9.631519 8.025125 9.310913 40 H 11.157690 10.230727 12.393448 11.562696 12.577944 41 H 11.162467 9.422373 12.094531 10.502168 11.793661 42 H 9.287601 8.600507 10.443503 9.835978 10.691535 43 H 2.916136 4.304233 4.246811 5.302413 5.276917 44 H 9.947060 8.448428 10.720354 9.340867 10.442143 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398309 3.329253 0.000000 34 H 9.946576 2.562210 1.782545 0.000000 35 H 8.226744 3.061651 4.269413 4.699612 0.000000 36 H 9.963278 2.502436 4.747915 4.521917 1.777485 37 H 9.003322 2.488117 4.909123 4.831506 1.774753 38 H 8.740977 4.038715 2.567895 3.507070 3.450581 39 H 10.467903 4.300903 4.513773 4.670748 3.444582 40 H 13.942984 4.520700 6.127515 4.696289 6.453963 41 H 12.943881 5.785599 6.577219 6.217414 5.484783 42 H 12.000563 4.678437 3.636494 2.534680 6.707164 43 H 6.618987 5.166602 4.632100 5.206469 5.932548 44 H 11.472960 6.864986 4.778287 5.186482 7.124803 45 H 4.587357 6.825833 5.997072 7.006751 6.639153 46 H 4.600729 5.592526 4.467631 5.939415 3.821944 47 H 2.674336 8.951075 7.786636 9.075138 8.138874 48 H 2.673181 8.067935 6.701194 8.300456 6.074065 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095281 4.632508 2.390031 0.000000 40 H 4.975795 6.201099 5.988400 4.955787 0.000000 41 H 4.460368 6.230047 4.724908 2.501819 4.297649 42 H 6.205307 6.991509 4.582180 5.346308 4.212423 43 H 6.842733 5.655004 6.600570 8.272122 9.365271 44 H 7.148480 8.296889 3.768111 4.599104 6.604730 45 H 7.950782 6.661174 7.482022 9.248873 11.196671 46 H 5.533211 4.945313 4.345680 5.923617 9.468729 47 H 9.688946 8.460607 8.858942 10.691131 13.301306 48 H 7.840319 7.199109 6.449411 8.003741 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127969 0.000000 43 H 10.431172 7.512986 0.000000 44 H 5.503121 4.168857 9.340954 0.000000 45 H 11.600621 9.310488 2.267129 10.392924 0.000000 46 H 8.400484 8.022448 4.774024 7.655039 4.295394 47 H 13.147670 11.271198 4.702807 11.667647 2.461276 48 H 10.446552 10.255626 6.322284 9.330486 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6727655543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000713 -0.000003045 -0.000002081 2 9 0.000000508 -0.000002422 -0.000000212 3 9 -0.000000372 0.000001300 0.000000610 4 8 -0.000000288 0.000001460 0.000000653 5 7 -0.000000206 -0.000001279 0.000002984 6 7 0.000000092 -0.000000133 -0.000001509 7 7 0.000000174 0.000000466 0.000004032 8 7 0.000000161 -0.000001161 0.000005436 9 7 -0.000000597 0.000002747 -0.000001051 10 6 -0.000000074 0.000000038 0.000000359 11 6 0.000000166 -0.000000303 -0.000001515 12 6 0.000000227 -0.000001431 0.000001376 13 6 -0.000000240 0.000000394 0.000000263 14 6 -0.000000012 0.000000959 -0.000002791 15 6 0.000000432 -0.000001214 -0.000001627 16 6 0.000000179 -0.000000821 0.000000244 17 6 -0.000000366 0.000001909 0.000000719 18 6 0.000000156 -0.000001061 -0.000001754 19 6 0.000000136 -0.000000604 0.000000204 20 6 -0.000000579 0.000002242 0.000000747 21 6 0.000000106 -0.000002017 0.000003897 22 6 0.000000759 -0.000002930 -0.000001792 23 6 -0.000000129 0.000000938 0.000000512 24 6 0.000000199 -0.000000314 -0.000001591 25 6 -0.000000724 -0.000000267 0.000005153 26 6 0.000000442 -0.000001130 -0.000001972 27 6 -0.000000251 0.000001331 -0.000001123 28 6 0.000000084 -0.000000391 -0.000001788 29 6 -0.000000316 0.000002077 -0.000000878 30 6 -0.000000145 0.000001321 -0.000001416 31 6 -0.000000227 0.000002094 -0.000001225 32 1 0.000000386 -0.000001460 -0.000001870 33 1 0.000000239 -0.000001439 0.000001612 34 1 0.000000439 -0.000002582 0.000000976 35 1 -0.000000258 0.000002004 -0.000002386 36 1 -0.000000111 0.000001475 -0.000002690 37 1 0.000000111 0.000000674 -0.000004032 38 1 -0.000000414 0.000001568 0.000001882 39 1 -0.000000626 0.000002927 0.000000852 40 1 0.000000322 -0.000001603 0.000000074 41 1 -0.000000764 0.000003498 0.000000977 42 1 0.000000382 -0.000003124 0.000003418 43 1 0.000000873 -0.000003732 -0.000002068 44 1 -0.000000564 0.000001033 0.000006222 45 1 0.000000631 -0.000002341 -0.000002404 46 1 -0.000000340 0.000001938 -0.000000747 47 1 0.000000346 -0.000000961 -0.000002147 48 1 -0.000000661 0.000003370 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001708 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 0.000000055 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= -4.46D-11 DEPred=-2.49D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.67543524D-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: 0.52227 0.47773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91102 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 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D115 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.733018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550708 2.613048 2 9 0 -3.555457 -0.924283 1.740454 3 9 0 -6.938801 -0.986706 -1.491129 4 8 0 -0.783504 0.306809 -1.221873 5 7 0 -2.203780 2.004649 0.784481 6 7 0 1.569204 -1.036960 0.238666 7 7 0 -1.994665 2.742602 -0.325314 8 7 0 -3.829721 3.466292 0.764805 9 7 0 8.696816 0.780415 -1.731140 10 6 0 -1.506663 -0.179500 -0.116718 11 6 0 -0.867568 -1.537872 0.290946 12 6 0 -1.387733 0.834060 1.046901 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783455 -2.491132 -0.903808 15 6 0 0.498719 -1.349547 0.899591 16 6 0 -3.934628 -0.764329 0.453200 17 6 0 -3.420329 -0.237591 -1.803042 18 6 0 2.669097 -0.932664 1.066650 19 6 0 -5.270064 -0.968423 0.152993 20 6 0 -4.752101 -0.433368 -2.158059 21 6 0 -3.306603 2.438583 1.412928 22 6 0 2.416189 -1.173743 2.389663 23 6 0 -5.651866 -0.795514 -1.168829 24 6 0 3.973882 -0.574164 0.479468 25 6 0 -2.993494 3.608019 -0.292592 26 6 0 5.158062 -0.666385 1.223131 27 6 0 4.034253 -0.132005 -0.848407 28 6 0 6.375315 -0.316849 0.660582 29 6 0 5.247063 0.218539 -1.422329 30 6 0 6.420955 0.127791 -0.666385 31 6 0 7.681615 0.489279 -1.256091 32 1 0 -1.519500 -1.969445 1.057604 33 1 0 -0.343401 1.144270 1.131728 34 1 0 -1.718780 0.407357 1.993563 35 1 0 -0.125091 -2.073244 -1.666099 36 1 0 -1.773500 -2.650972 -1.336805 37 1 0 -0.383538 -3.455387 -0.583216 38 1 0 -1.026489 1.241688 -1.341726 39 1 0 -2.695113 0.039257 -2.559143 40 1 0 -5.980299 -1.248887 0.920522 41 1 0 -5.093705 -0.310236 -3.178585 42 1 0 -3.674659 1.985524 2.323001 43 1 0 3.095481 -1.143398 3.228635 44 1 0 -3.115056 4.364800 -1.054167 45 1 0 5.135332 -1.024939 2.246398 46 1 0 3.117388 -0.064835 -1.421914 47 1 0 7.289526 -0.391412 1.238447 48 1 0 5.290729 0.562895 -2.449465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531296 4.239656 6.295503 0.000000 5 N 4.975464 3.364455 6.045414 2.987524 0.000000 6 N 2.561247 5.341368 8.682215 3.078007 4.876956 7 N 5.885798 4.488820 6.301693 2.864230 1.349055 8 N 7.044980 4.506024 5.880885 4.817536 2.186429 9 N 9.345261 12.848197 15.736990 9.505795 11.253892 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569775 2.876075 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138977 6.363688 2.815961 5.007962 15 C 1.744572 4.162240 7.820735 2.981312 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260922 9.942678 4.323666 5.696696 19 C 6.536529 2.337062 2.342681 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820155 3.387930 5.775727 4.225241 1.341441 22 C 1.715290 6.012010 10.129727 5.047105 5.832915 23 C 7.480433 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642226 11.096851 5.128684 6.701254 25 C 7.009102 4.999084 6.173609 4.079903 2.086752 26 C 4.698521 8.732671 12.401771 6.498259 7.843695 27 C 4.972872 8.058139 11.025041 4.852095 6.792987 28 C 6.073786 10.007763 13.503491 7.428410 8.888508 29 C 6.290301 9.423035 12.245515 6.034544 7.973409 30 C 6.755978 10.316420 13.431508 7.228060 8.945035 31 C 8.189679 11.715341 14.696610 8.467155 10.206924 32 H 2.789426 2.388256 6.068825 3.304396 4.041813 33 H 3.266479 3.868690 7.410786 2.536626 2.078904 34 H 3.217341 2.282698 6.429239 3.350206 2.061176 35 H 4.400416 4.969117 6.902016 2.509083 5.191868 36 H 4.818658 3.953018 5.428990 3.121180 5.134180 37 H 3.891862 4.676217 7.063297 3.836922 5.915731 38 H 5.159598 4.537284 6.320087 0.973348 2.547327 39 H 6.418897 4.489447 4.494679 2.348217 3.909475 40 H 6.953983 2.580217 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677663 2.969940 5.834070 4.872678 2.128590 43 H 2.451437 6.818919 11.089974 6.079198 6.630705 44 H 7.964973 5.998187 6.591706 4.683113 3.127517 45 H 4.424201 8.706085 12.639433 6.988210 8.073299 46 H 4.904726 7.434116 10.098593 3.923659 6.120929 47 H 6.774717 10.869665 14.500009 8.468442 9.801533 48 H 7.116439 9.900612 12.364509 6.202328 8.288831 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960580 13.052119 0.000000 10 C 3.212864 2.969905 4.411970 10.374911 0.000000 11 C 2.488273 4.469069 5.834428 10.046926 1.555573 12 C 3.591300 2.427730 3.601601 10.460331 1.547726 13 C 4.647680 3.294075 4.151067 11.797863 1.531821 14 C 2.992469 5.403115 6.896006 10.062954 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514754 4.082659 4.243378 12.911660 2.561610 17 C 5.450046 3.619080 4.525504 12.160046 2.551310 18 C 1.380651 6.098838 7.853442 6.862629 4.405063 19 C 6.840147 4.972797 4.702722 14.201483 3.854650 20 C 6.787305 4.587939 4.959965 13.510326 3.842446 21 C 6.101786 2.198885 1.322838 12.518657 3.526182 22 C 2.315789 6.493420 7.948678 7.761832 4.760172 23 C 7.360923 5.157993 5.022164 14.445914 4.320777 24 C 2.460618 6.875476 8.792208 5.387743 5.526986 25 C 6.532709 1.321998 1.355526 12.113139 4.072702 26 C 3.739840 8.073437 9.902996 4.831535 6.815483 27 C 2.842031 6.699616 8.797289 4.832310 5.589220 28 C 4.878040 8.965980 10.884199 3.509087 7.921404 29 C 4.226326 7.747062 9.885315 3.508827 6.890274 30 C 5.071021 8.819083 10.875213 2.595990 7.952590 31 C 6.474973 9.978688 12.060576 1.158044 9.282774 32 H 3.328705 4.933723 5.913551 10.941295 2.140817 33 H 3.035355 2.721087 4.204860 9.489675 2.159667 34 H 3.997068 3.302526 3.914461 11.067847 2.200609 35 H 2.751845 5.337170 7.093662 9.272198 2.809909 36 H 4.032470 5.492054 6.787174 11.025309 2.769113 37 H 3.215195 6.409158 7.848757 10.085265 3.494348 38 H 3.798355 2.055042 4.152643 9.742027 1.936747 39 H 5.212521 3.576127 4.907191 11.446002 2.725016 40 H 7.583194 5.776622 5.184799 15.052146 4.715175 41 H 7.523303 5.202405 5.604475 13.909101 4.717944 42 H 6.401403 3.226317 2.155155 13.074470 3.916601 43 H 3.358685 7.324011 8.676296 7.724985 5.770633 44 H 7.265860 2.101910 2.150981 12.362299 4.910845 45 H 4.092481 8.464333 10.135998 5.635981 7.100365 46 H 2.469702 5.934419 8.094005 5.651556 4.806094 47 H 5.842806 9.922883 11.778959 3.488853 8.902490 48 H 4.861619 7.895575 10.096725 3.487799 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548536 3.660882 1.395490 3.583318 4.888722 18 C 3.670965 4.424881 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854392 5.829367 20 C 4.723045 4.816338 2.436794 4.643026 6.144894 21 C 4.797909 2.527950 3.431164 6.002969 5.393878 22 C 3.914111 4.506008 6.162180 4.777049 2.434731 23 C 5.056832 5.074229 2.788956 5.162051 6.512680 24 C 4.940031 5.572431 7.019642 5.312295 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159275 6.717874 8.317082 6.569262 4.720261 27 C 5.225173 5.824381 7.024716 5.364594 4.127700 28 C 7.354378 7.857401 9.422427 7.643482 5.971429 29 C 6.588550 7.106088 8.298943 6.631616 5.513345 30 C 7.537472 8.025570 9.413559 7.669333 6.301404 31 C 8.921389 9.363532 10.722139 8.981335 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172176 3.510134 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735006 3.917207 2.133553 3.577351 4.908379 40 H 5.159448 5.044433 3.426071 5.646108 6.479834 41 H 5.604014 5.735711 3.423558 5.339398 6.999064 42 H 4.941996 2.860827 3.752118 6.229912 5.528642 43 H 4.948876 5.363721 7.158858 5.825772 3.494297 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334169 6.888037 8.583622 6.863349 4.839157 46 H 4.580786 5.215283 6.173514 4.622978 3.727908 47 H 8.291581 8.765461 10.410262 8.612266 6.866433 48 H 7.060290 7.543206 8.550210 6.972220 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767522 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185368 6.869804 4.129201 4.805155 22 C 6.652097 7.247075 1.368373 8.007705 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116971 25 C 4.534244 4.153597 7.384462 5.130803 4.785966 26 C 9.125755 9.106612 2.508055 10.487241 10.473685 27 C 8.099203 7.516201 2.484381 9.395356 8.888534 28 C 10.321733 10.101008 3.778912 11.674632 11.479447 29 C 9.422690 8.687731 3.763801 10.700489 10.047366 30 C 10.454064 9.913444 4.266664 11.770853 11.286150 31 C 11.808061 11.139150 5.704594 13.109401 12.500485 32 H 2.765945 3.846526 4.315013 3.985862 4.811417 33 H 4.123113 4.471007 3.659649 5.449165 5.722611 34 H 2.942032 4.210159 4.680629 4.229904 5.209973 35 H 4.551621 3.774516 4.071403 5.567806 4.933603 36 H 3.381422 2.958687 5.335339 4.156492 3.803195 37 H 4.574516 4.589585 4.290077 5.532190 5.540494 38 H 3.962718 2.851587 4.917869 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335481 4.693736 7.094891 3.997506 5.204980 43 H 7.567639 8.282151 2.213683 8.914736 9.544902 44 H 5.408495 4.672901 8.125109 5.877462 5.188536 45 H 9.249197 9.498274 2.735441 10.614038 10.840227 46 H 7.330503 6.551095 2.673395 8.581733 7.912432 47 H 11.257767 11.134420 4.655195 12.619606 12.511547 48 H 9.761874 8.771611 4.633866 10.983991 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837636 0.000000 23 C 4.756586 8.826065 0.000000 24 C 7.934322 2.536681 9.768362 0.000000 25 C 2.091511 7.702235 5.217838 8.162785 0.000000 26 C 9.018171 3.022594 11.072158 1.401365 9.328227 27 C 8.099984 3.766755 9.714104 1.400856 7.980348 28 C 10.094453 4.404392 12.174931 2.421961 10.202339 29 C 9.280759 4.948089 10.948936 2.422024 8.981741 30 C 10.212184 5.203035 12.118496 2.791753 10.044081 31 C 11.474510 6.616788 13.395522 4.229700 11.163012 32 H 4.769770 4.230505 4.838550 5.697218 5.924845 33 H 3.245750 3.817188 6.102059 4.692269 3.888669 34 H 2.642764 4.444631 5.188139 5.971789 4.134688 35 H 6.321314 4.869950 5.694305 4.863361 6.510838 36 H 5.984564 5.798471 4.302634 6.375294 6.461713 37 H 6.875157 4.677861 5.930695 5.330840 7.535784 38 H 3.770888 5.622243 5.057094 5.622969 3.251048 39 H 4.680602 7.217165 3.372270 7.354246 4.238201 40 H 4.581326 8.524379 2.163054 9.986766 5.829424 41 H 5.641962 9.388799 2.141532 9.781214 5.300242 42 H 1.081185 6.861767 4.882253 8.273500 3.152428 43 H 7.557384 1.079922 9.796672 2.941689 8.488264 44 H 3.135850 8.551613 5.751295 8.774875 1.080504 45 H 9.162801 2.726977 11.317245 2.161991 9.694771 46 H 7.454602 4.031064 8.803281 2.146684 7.218595 47 H 10.968923 5.068210 13.169583 3.406310 11.139122 48 H 9.609912 5.890336 11.100706 3.406705 9.085881 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152498 8.075692 7.531514 8.391744 33 H 5.792488 4.971284 6.891878 6.215583 7.072690 34 H 7.002674 6.439340 8.235028 7.760602 8.567892 35 H 6.183738 4.662314 7.124159 5.845659 6.978159 36 H 7.651040 6.349309 8.708666 7.584834 8.678714 37 H 6.461482 5.534625 7.555100 6.775360 7.690722 38 H 6.961890 5.267021 7.824639 6.356948 7.560508 39 H 8.745049 6.945525 9.631516 8.025126 9.310911 40 H 11.157686 10.230728 12.393444 11.562696 12.577942 41 H 11.162467 9.422374 12.094531 10.502167 11.793660 42 H 9.287588 8.600528 10.443493 9.835998 10.691540 43 H 2.916132 4.304239 4.246810 5.302419 5.276920 44 H 9.947029 8.448444 10.720323 9.340880 10.442132 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398308 3.329252 0.000000 34 H 9.946577 2.562209 1.782545 0.000000 35 H 8.226743 3.061651 4.269413 4.699612 0.000000 36 H 9.963277 2.502437 4.747915 4.521916 1.777485 37 H 9.003324 2.488117 4.909123 4.831506 1.774753 38 H 8.740969 4.038715 2.567893 3.507069 3.450582 39 H 10.467901 4.300908 4.513771 4.670745 3.444590 40 H 13.942982 4.520700 6.127514 4.696287 6.453962 41 H 12.943879 5.785604 6.577217 6.217409 5.484791 42 H 12.000567 4.678431 3.636499 2.534681 6.707157 43 H 6.618990 5.166602 4.632099 5.206471 5.932547 44 H 11.472948 6.864985 4.778286 5.186482 7.124799 45 H 4.587357 6.825841 5.997038 7.006729 6.639174 46 H 4.600729 5.592519 4.467671 5.939442 3.821911 47 H 2.674336 8.951080 7.786609 9.075120 8.138888 48 H 2.673181 8.067930 6.701220 8.300476 6.074043 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095289 4.632516 2.390031 0.000000 40 H 4.975794 6.201097 5.988402 4.955787 0.000000 41 H 4.460377 6.230055 4.724909 2.501819 4.297649 42 H 6.205295 6.991502 4.582174 5.346288 4.212403 43 H 6.842733 5.655004 6.600566 8.272123 9.365270 44 H 7.148476 8.296885 3.768106 4.599089 6.604733 45 H 7.950804 6.661210 7.481997 9.248871 11.196667 46 H 5.533184 4.945274 4.345705 5.923622 9.468732 47 H 9.688962 8.460633 8.858918 10.691127 13.301301 48 H 7.840298 7.199082 6.449425 8.003742 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431174 7.512996 0.000000 44 H 5.503105 4.168857 9.340952 0.000000 45 H 11.600622 9.310462 2.267116 10.392878 0.000000 46 H 8.400486 8.022485 4.774032 7.655081 4.295394 47 H 13.147669 11.271178 4.702802 11.667603 2.461275 48 H 10.446552 10.255656 6.322292 9.330517 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732779027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2433 728. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003137 -0.000002021 2 9 0.000000475 -0.000002408 -0.000000114 3 9 -0.000000302 0.000001269 0.000000611 4 8 -0.000000361 0.000001423 0.000000684 5 7 -0.000000056 -0.000001033 0.000003034 6 7 0.000000251 -0.000000217 -0.000001585 7 7 -0.000000331 0.000000147 0.000004012 8 7 -0.000000148 -0.000001159 0.000005343 9 7 -0.000000349 0.000002777 -0.000001144 10 6 0.000000020 -0.000000031 0.000000280 11 6 0.000000157 -0.000000447 -0.000001561 12 6 0.000000183 -0.000001344 0.000001475 13 6 -0.000000129 0.000000358 0.000000309 14 6 -0.000000046 0.000001008 -0.000002759 15 6 0.000000153 -0.000001104 -0.000001577 16 6 0.000000211 -0.000000873 0.000000082 17 6 -0.000000413 0.000001930 0.000000714 18 6 0.000000409 -0.000001101 -0.000001649 19 6 0.000000093 -0.000000609 0.000000244 20 6 -0.000000482 0.000002257 0.000000751 21 6 0.000000322 -0.000002150 0.000003953 22 6 0.000000699 -0.000002757 -0.000001965 23 6 -0.000000240 0.000000985 0.000000514 24 6 0.000000079 -0.000000313 -0.000001605 25 6 -0.000000260 0.000000090 0.000005183 26 6 0.000000371 -0.000001163 -0.000001983 27 6 -0.000000174 0.000001357 -0.000001044 28 6 0.000000254 -0.000000310 -0.000002061 29 6 -0.000000215 0.000002139 -0.000000791 30 6 -0.000000010 0.000001324 -0.000001394 31 6 -0.000000801 0.000001971 -0.000000997 32 1 0.000000441 -0.000001424 -0.000001956 33 1 0.000000177 -0.000001434 0.000001604 34 1 0.000000467 -0.000002595 0.000001013 35 1 -0.000000254 0.000002008 -0.000002400 36 1 -0.000000116 0.000001478 -0.000002693 37 1 0.000000120 0.000000660 -0.000004025 38 1 -0.000000411 0.000001532 0.000001869 39 1 -0.000000634 0.000002892 0.000000831 40 1 0.000000320 -0.000001598 0.000000060 41 1 -0.000000768 0.000003471 0.000000985 42 1 0.000000407 -0.000003113 0.000003436 43 1 0.000000888 -0.000003729 -0.000002060 44 1 -0.000000604 0.000001047 0.000006200 45 1 0.000000625 -0.000002431 -0.000002417 46 1 -0.000000368 0.000001994 -0.000000727 47 1 0.000000299 -0.000001038 -0.000002188 48 1 -0.000000681 0.000003401 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000064 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= 2.27D-12 DEPred=-1.73D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.01416019D-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: 0.32990 0.67010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.764391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550702 2.613051 2 9 0 -3.555457 -0.924275 1.740456 3 9 0 -6.938801 -0.986716 -1.491127 4 8 0 -0.783505 0.306807 -1.221875 5 7 0 -2.203781 2.004651 0.784475 6 7 0 1.569204 -1.036958 0.238668 7 7 0 -1.994670 2.742600 -0.325324 8 7 0 -3.829721 3.466295 0.764799 9 7 0 8.696818 0.780412 -1.731139 10 6 0 -1.506663 -0.179499 -0.116718 11 6 0 -0.867567 -1.537870 0.290949 12 6 0 -1.387733 0.834064 1.046898 13 6 0 -2.976277 -0.397514 -0.489788 14 6 0 -0.783455 -2.491133 -0.903803 15 6 0 0.498719 -1.349543 0.899593 16 6 0 -3.934628 -0.764327 0.453201 17 6 0 -3.420329 -0.237598 -1.803042 18 6 0 2.669097 -0.932662 1.066651 19 6 0 -5.270063 -0.968424 0.152995 20 6 0 -4.752101 -0.433377 -2.158059 21 6 0 -3.306602 2.438589 1.412925 22 6 0 2.416190 -1.173739 2.389665 23 6 0 -5.651865 -0.795521 -1.168827 24 6 0 3.973882 -0.574163 0.479469 25 6 0 -2.993498 3.608018 -0.292601 26 6 0 5.158066 -0.666414 1.223123 27 6 0 4.034250 -0.131975 -0.848396 28 6 0 6.375319 -0.316878 0.660573 29 6 0 5.247060 0.218569 -1.422318 30 6 0 6.420956 0.127792 -0.666384 31 6 0 7.681616 0.489278 -1.256090 32 1 0 -1.519500 -1.969441 1.057607 33 1 0 -0.343401 1.144274 1.131723 34 1 0 -1.718779 0.407363 1.993561 35 1 0 -0.125091 -2.073247 -1.666095 36 1 0 -1.773499 -2.650975 -1.336800 37 1 0 -0.383537 -3.455387 -0.583209 38 1 0 -1.026491 1.241686 -1.341731 39 1 0 -2.695113 0.039248 -2.559145 40 1 0 -5.980299 -1.248885 0.920525 41 1 0 -5.093705 -0.310251 -3.178586 42 1 0 -3.674655 1.985534 2.323001 43 1 0 3.095481 -1.143390 3.228636 44 1 0 -3.115062 4.364796 -1.054178 45 1 0 5.135338 -1.024993 2.246381 46 1 0 3.117382 -0.064783 -1.421897 47 1 0 7.289534 -0.391465 1.238432 48 1 0 5.290723 0.562948 -2.449447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740721 4.679108 0.000000 4 O 4.531297 4.239656 6.295503 0.000000 5 N 4.975466 3.364452 6.045416 2.987524 0.000000 6 N 2.561247 5.341368 8.682215 3.078007 4.876957 7 N 5.885800 4.488817 6.301692 2.864230 1.349055 8 N 7.044981 4.506022 5.880891 4.817538 2.186429 9 N 9.345260 12.848196 15.736991 9.505797 11.253893 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351333 2.387160 3.818179 12 C 3.569777 2.876074 6.369549 2.406329 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138979 6.363686 2.815961 5.007962 15 C 1.744572 4.162240 7.820734 2.981312 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260922 9.942678 4.323667 5.696698 19 C 6.536528 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144161 4.593084 21 C 5.820155 3.387929 5.775733 4.225243 1.341441 22 C 1.715290 6.012010 10.129727 5.047106 5.832917 23 C 7.480432 3.588236 1.340386 4.991881 4.852385 24 C 3.981069 7.642226 11.096851 5.128685 6.701256 25 C 7.009104 4.999080 6.173610 4.079904 2.086752 26 C 4.698521 8.732674 12.401771 6.498264 7.843710 27 C 4.972871 8.058135 11.025041 4.852090 6.792972 28 C 6.073786 10.007766 13.503492 7.428416 8.888521 29 C 6.290300 9.423032 12.245515 6.034540 7.973396 30 C 6.755977 10.316420 13.431508 7.228062 8.945036 31 C 8.189678 11.715341 14.696611 8.467156 10.206925 32 H 2.789426 2.388258 6.068824 3.304396 4.041813 33 H 3.266481 3.868689 7.410787 2.536625 2.078904 34 H 3.217341 2.282697 6.429241 3.350206 2.061176 35 H 4.400416 4.969118 6.902014 2.509083 5.191868 36 H 4.818657 3.953020 5.428988 3.121180 5.134180 37 H 3.891861 4.676219 7.063295 3.836922 5.915730 38 H 5.159600 4.537283 6.320087 0.973348 2.547328 39 H 6.418897 4.489447 4.494679 2.348217 3.909477 40 H 6.953982 2.580217 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423678 42 H 5.677662 2.969942 5.834080 4.872680 2.128590 43 H 2.451438 6.818920 11.089974 6.079199 6.630706 44 H 7.964975 5.998183 6.591705 4.683113 3.127517 45 H 4.424201 8.706091 12.639433 6.988218 8.073325 46 H 4.904725 7.434109 10.098592 3.923647 6.120899 47 H 6.774718 10.869670 14.500011 8.468450 9.801554 48 H 7.116438 9.900607 12.364509 6.202321 8.288808 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960584 13.052120 0.000000 10 C 3.212864 2.969904 4.411971 10.374912 0.000000 11 C 2.488273 4.469068 5.834429 10.046926 1.555573 12 C 3.591300 2.427730 3.601601 10.460331 1.547726 13 C 4.647680 3.294073 4.151070 11.797864 1.531821 14 C 2.992468 5.403114 6.896008 10.062955 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082655 4.243379 12.911660 2.561610 17 C 5.450046 3.619079 4.525509 12.160048 2.551310 18 C 1.380651 6.098841 7.853444 6.862628 4.405064 19 C 6.840147 4.972794 4.702725 14.201484 3.854650 20 C 6.787305 4.587938 4.959973 13.510328 3.842446 21 C 6.101786 2.198885 1.322839 12.518656 3.526184 22 C 2.315790 6.493424 7.948680 7.761830 4.760173 23 C 7.360922 5.157991 5.022170 14.445915 4.320777 24 C 2.460619 6.875480 8.792209 5.387743 5.526986 25 C 6.532710 1.321998 1.355526 12.113143 4.072702 26 C 3.739838 8.073456 9.903013 4.831535 6.815488 27 C 2.842034 6.699602 8.797272 4.832310 5.589216 28 C 4.878039 8.965998 10.884214 3.509087 7.921408 29 C 4.226328 7.747050 9.885300 3.508827 6.890270 30 C 5.071021 8.819087 10.875214 2.595990 7.952591 31 C 6.474973 9.978692 12.060576 1.158044 9.282775 32 H 3.328705 4.933722 5.913551 10.941295 2.140817 33 H 3.035355 2.721088 4.204860 9.489674 2.159667 34 H 3.997067 3.302526 3.914461 11.067845 2.200609 35 H 2.751845 5.337169 7.093663 9.272199 2.809909 36 H 4.032469 5.492053 6.787176 11.025309 2.769114 37 H 3.215194 6.409157 7.848758 10.085265 3.494348 38 H 3.798357 2.055042 4.152645 9.742030 1.936747 39 H 5.212521 3.576127 4.907198 11.446004 2.725016 40 H 7.583194 5.776619 5.184801 15.052146 4.715175 41 H 7.523302 5.202405 5.604484 13.909103 4.717944 42 H 6.401402 3.226317 2.155155 13.074467 3.916603 43 H 3.358685 7.324015 8.676297 7.724982 5.770634 44 H 7.265861 2.101910 2.150981 12.362304 4.910845 45 H 4.092477 8.464362 10.136027 5.635981 7.100372 46 H 2.469707 5.934386 8.093972 5.651556 4.806084 47 H 5.842804 9.922909 11.778984 3.488853 8.902496 48 H 4.861622 7.895551 10.096698 3.487798 7.224771 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548534 3.660883 1.395490 3.583316 4.888722 18 C 3.670965 4.424882 5.880402 4.269852 2.216357 19 C 4.441314 4.372701 2.449605 4.854392 5.829366 20 C 4.723044 4.816339 2.436794 4.643023 6.144893 21 C 4.797910 2.527950 3.431168 6.002970 5.393878 22 C 3.914111 4.506010 6.162180 4.777048 2.434731 23 C 5.056831 5.074230 2.788956 5.162050 6.512680 24 C 4.940031 5.572432 7.019642 5.312295 3.585314 25 C 5.598239 3.473840 4.010420 6.515942 6.180156 26 C 6.159273 6.717885 8.317085 6.569253 4.720259 27 C 5.225176 5.824369 7.024713 5.364604 4.127701 28 C 7.354376 7.857410 9.422430 7.643475 5.971428 29 C 6.588553 7.106078 8.298942 6.631625 5.513346 30 C 7.537472 8.025570 9.413560 7.669333 6.301404 31 C 8.921390 9.363531 10.722140 8.981335 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189654 2.642381 34 H 2.721650 1.089879 2.897612 4.203669 3.033279 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227512 2.449939 2.685972 3.766269 3.750236 39 H 3.735004 3.917208 2.133553 3.577348 4.908378 40 H 5.159447 5.044433 3.426071 5.646108 6.479833 41 H 5.604012 5.735712 3.423558 5.339395 6.999063 42 H 4.941998 2.860827 3.752124 6.229915 5.528641 43 H 4.948876 5.363722 7.158859 5.825772 3.494297 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334164 6.888055 8.583627 6.863333 4.839153 46 H 4.580791 5.215259 6.173509 4.622999 3.727911 47 H 8.291578 8.765476 10.410266 8.612254 6.866432 48 H 7.060293 7.543189 8.550207 6.972235 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185373 6.869804 4.129205 4.805162 22 C 6.652097 7.247075 1.368373 8.007705 8.521403 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745805 1.475049 9.258108 9.116971 25 C 4.534242 4.153599 7.384465 5.130802 4.785969 26 C 9.125757 9.106614 2.508055 10.487243 10.473686 27 C 8.099200 7.516200 2.484381 9.395354 8.888533 28 C 10.321736 10.101011 3.778912 11.674634 11.479449 29 C 9.422688 8.687731 3.763800 10.700488 10.047366 30 C 10.454064 9.913445 4.266663 11.770854 11.286151 31 C 11.808062 11.139151 5.704593 13.109402 12.500486 32 H 2.765945 3.846524 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659650 5.449165 5.722612 34 H 2.942032 4.210160 4.680628 4.229905 5.209975 35 H 4.551621 3.774514 4.071403 5.567806 4.933601 36 H 3.381423 2.958685 5.335338 4.156492 3.803193 37 H 4.574516 4.589583 4.290076 5.532190 5.540492 38 H 3.962718 2.851587 4.917872 5.012654 4.165621 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335487 4.693743 7.094890 3.997514 5.204989 43 H 7.567639 8.282151 2.213683 8.914736 9.544902 44 H 5.408492 4.672902 8.125113 5.877459 5.188537 45 H 9.249201 9.498277 2.735440 10.614040 10.840228 46 H 7.330498 6.551092 2.673395 8.581730 7.912431 47 H 11.257771 11.134424 4.655195 12.619609 12.511549 48 H 9.761871 8.771610 4.633866 10.983989 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837636 0.000000 23 C 4.756592 8.826065 0.000000 24 C 7.934322 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217839 8.162789 0.000000 26 C 9.018185 3.022595 11.072159 1.401365 9.328247 27 C 8.099968 3.766753 9.714103 1.400856 7.980332 28 C 10.094465 4.404392 12.174932 2.421961 10.202357 29 C 9.280744 4.948087 10.948936 2.422024 8.981727 30 C 10.212183 5.203034 12.118497 2.791753 10.044084 31 C 11.474510 6.616786 13.395523 4.229699 11.163015 32 H 4.769770 4.230505 4.838548 5.697218 5.924845 33 H 3.245749 3.817190 6.102059 4.692270 3.888669 34 H 2.642764 4.444631 5.188140 5.971789 4.134688 35 H 6.321316 4.869950 5.694304 4.863361 6.510838 36 H 5.984567 5.798470 4.302633 6.375294 6.461713 37 H 6.875159 4.677859 5.930694 5.330838 7.535784 38 H 3.770890 5.622245 5.057093 5.622972 3.251049 39 H 4.680608 7.217165 3.372270 7.354247 4.238204 40 H 4.581329 8.524379 2.163054 9.986766 5.829422 41 H 5.641970 9.388799 2.141532 9.781214 5.300246 42 H 1.081185 6.861766 4.882263 8.273498 3.152428 43 H 7.557384 1.079922 9.796672 2.941688 8.488266 44 H 3.135850 8.551617 5.751294 8.774879 1.080504 45 H 9.162827 2.726981 11.317246 2.161991 9.694802 46 H 7.454572 4.031061 8.803279 2.146684 7.218561 47 H 10.968944 5.068212 13.169585 3.406310 11.139150 48 H 9.609887 5.890333 11.100705 3.406705 9.085855 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792502 4.971268 6.891890 6.215570 7.072690 34 H 7.002682 6.439328 8.235035 7.760592 8.567890 35 H 6.183729 4.662326 7.124153 5.845669 6.978160 36 H 7.651031 6.349319 8.708659 7.584843 8.678715 37 H 6.461468 5.534639 7.555089 6.775373 7.690722 38 H 6.961901 5.267013 7.824650 6.356941 7.560511 39 H 8.745052 6.945524 9.631519 8.025126 9.310913 40 H 11.157688 10.230726 12.393446 11.562695 12.577942 41 H 11.162468 9.422374 12.094532 10.502168 11.793662 42 H 9.287600 8.600512 10.443502 9.835983 10.691537 43 H 2.916135 4.304235 4.246811 5.302415 5.276918 44 H 9.947050 8.448429 10.720344 9.340867 10.442137 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398307 3.329253 0.000000 34 H 9.946575 2.562210 1.782545 0.000000 35 H 8.226744 3.061651 4.269413 4.699612 0.000000 36 H 9.963278 2.502437 4.747915 4.521916 1.777485 37 H 9.003324 2.488117 4.909123 4.831506 1.774753 38 H 8.740971 4.038715 2.567893 3.507069 3.450581 39 H 10.467903 4.300906 4.513772 4.670746 3.444588 40 H 13.942983 4.520699 6.127514 4.696287 6.453962 41 H 12.943881 5.785602 6.577218 6.217411 5.484789 42 H 12.000564 4.678433 3.636497 2.534680 6.707159 43 H 6.618988 5.166602 4.632101 5.206471 5.932547 44 H 11.472953 6.864984 4.778287 5.186482 7.124799 45 H 4.587357 6.825835 5.997063 7.006745 6.639158 46 H 4.600729 5.592525 4.467640 5.939421 3.821936 47 H 2.674336 8.951077 7.786627 9.075133 8.138877 48 H 2.673181 8.067934 6.701199 8.300460 6.074060 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963691 4.801171 0.000000 39 H 3.095286 4.632514 2.390032 0.000000 40 H 4.975795 6.201098 5.988402 4.955787 0.000000 41 H 4.460373 6.230052 4.724909 2.501819 4.297649 42 H 6.205299 6.991504 4.582176 5.346295 4.212410 43 H 6.842733 5.655003 6.600568 8.272123 9.365270 44 H 7.148475 8.296885 3.768107 4.599092 6.604729 45 H 7.950788 6.661184 7.482013 9.248873 11.196669 46 H 5.533204 4.945303 4.345684 5.923618 9.468729 47 H 9.688951 8.460615 8.858933 10.691130 13.301304 48 H 7.840313 7.199103 6.449412 8.003741 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431174 7.512994 0.000000 44 H 5.503108 4.168857 9.340956 0.000000 45 H 11.600622 9.310484 2.267126 10.392911 0.000000 46 H 8.400485 8.022457 4.774027 7.655046 4.295394 47 H 13.147670 11.271195 4.702806 11.667633 2.461276 48 H 10.446553 10.255633 6.322286 9.330490 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732017532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3069 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2838 2645. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000752 -0.000003145 -0.000001990 2 9 0.000000462 -0.000002409 -0.000000171 3 9 -0.000000309 0.000001277 0.000000609 4 8 -0.000000338 0.000001365 0.000000655 5 7 0.000000042 -0.000001160 0.000003137 6 7 0.000000070 -0.000000227 -0.000001537 7 7 -0.000000230 0.000000226 0.000003942 8 7 -0.000000044 -0.000001255 0.000005234 9 7 -0.000000509 0.000002753 -0.000001074 10 6 0.000000019 -0.000000014 0.000000301 11 6 0.000000156 -0.000000431 -0.000001552 12 6 0.000000220 -0.000001384 0.000001462 13 6 -0.000000129 0.000000343 0.000000309 14 6 -0.000000037 0.000000985 -0.000002773 15 6 0.000000432 -0.000001043 -0.000001697 16 6 0.000000183 -0.000000908 0.000000188 17 6 -0.000000417 0.000001937 0.000000674 18 6 0.000000199 -0.000001099 -0.000001725 19 6 0.000000125 -0.000000604 0.000000226 20 6 -0.000000515 0.000002255 0.000000747 21 6 0.000000161 -0.000001968 0.000003863 22 6 0.000000706 -0.000002812 -0.000001834 23 6 -0.000000216 0.000000995 0.000000533 24 6 0.000000215 -0.000000309 -0.000001572 25 6 -0.000000455 0.000000147 0.000005351 26 6 0.000000424 -0.000001117 -0.000001947 27 6 -0.000000235 0.000001318 -0.000001127 28 6 0.000000144 -0.000000343 -0.000001839 29 6 -0.000000331 0.000002097 -0.000000895 30 6 -0.000000153 0.000001289 -0.000001335 31 6 -0.000000331 0.000002087 -0.000001211 32 1 0.000000419 -0.000001424 -0.000001940 33 1 0.000000185 -0.000001434 0.000001603 34 1 0.000000457 -0.000002594 0.000001016 35 1 -0.000000256 0.000002011 -0.000002388 36 1 -0.000000130 0.000001475 -0.000002699 37 1 0.000000114 0.000000666 -0.000004026 38 1 -0.000000434 0.000001562 0.000001880 39 1 -0.000000622 0.000002908 0.000000823 40 1 0.000000320 -0.000001600 0.000000058 41 1 -0.000000768 0.000003484 0.000000983 42 1 0.000000409 -0.000003145 0.000003441 43 1 0.000000888 -0.000003737 -0.000002065 44 1 -0.000000578 0.000001022 0.000006210 45 1 0.000000616 -0.000002367 -0.000002423 46 1 -0.000000355 0.000001938 -0.000000733 47 1 0.000000330 -0.000000976 -0.000002171 48 1 -0.000000657 0.000003363 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000024 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= -2.55D-11 DEPred=-2.76D-11 R= 9.21D-01 Trust test= 9.21D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.11652035D-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: 0.76488 0.23512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 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0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 -0.00000 0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A71 2.07696 0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 -0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 -0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 -0.00000 0.00000 0.00000 2.09283 A81 2.10048 -0.00000 -0.00000 -0.00000 -0.00000 2.10048 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12660 D5 -2.90007 0.00000 0.00000 0.00000 0.00000 -2.90007 D6 -0.82120 -0.00000 0.00000 0.00000 0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 0.00000 -0.00000 0.00000 -0.00000 3.02895 D9 0.01403 -0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 -0.00000 -0.00000 -1.01990 D11 1.05744 -0.00000 -0.00000 -0.00000 -0.00000 1.05744 D12 3.12680 -0.00000 -0.00000 -0.00000 -0.00000 3.12680 D13 1.96644 -0.00000 -0.00000 -0.00000 -0.00000 1.96644 D14 -2.23941 -0.00000 -0.00000 -0.00000 -0.00000 -2.23941 D15 -0.17005 -0.00000 -0.00000 -0.00000 -0.00000 -0.17005 D16 -0.01984 0.00000 -0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 -0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 -0.00000 0.00000 -3.01906 D19 0.12971 -0.00000 0.00000 0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 -0.00000 0.00000 -0.00000 -3.13488 D24 -0.00407 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.184724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550703 2.613051 2 9 0 -3.555458 -0.924278 1.740456 3 9 0 -6.938800 -0.986714 -1.491130 4 8 0 -0.783505 0.306807 -1.221874 5 7 0 -2.203781 2.004651 0.784477 6 7 0 1.569204 -1.036959 0.238668 7 7 0 -1.994667 2.742601 -0.325320 8 7 0 -3.829722 3.466295 0.764799 9 7 0 8.696817 0.780412 -1.731141 10 6 0 -1.506663 -0.179500 -0.116717 11 6 0 -0.867567 -1.537870 0.290949 12 6 0 -1.387734 0.834063 1.046899 13 6 0 -2.976277 -0.397515 -0.489788 14 6 0 -0.783455 -2.491133 -0.903803 15 6 0 0.498719 -1.349544 0.899593 16 6 0 -3.934628 -0.764329 0.453200 17 6 0 -3.420328 -0.237596 -1.803042 18 6 0 2.669097 -0.932662 1.066651 19 6 0 -5.270064 -0.968424 0.152994 20 6 0 -4.752100 -0.433375 -2.158059 21 6 0 -3.306604 2.438587 1.412924 22 6 0 2.416190 -1.173739 2.389665 23 6 0 -5.651865 -0.795519 -1.168829 24 6 0 3.973882 -0.574163 0.479468 25 6 0 -2.993496 3.608020 -0.292598 26 6 0 5.158065 -0.666408 1.223124 27 6 0 4.034250 -0.131982 -0.848398 28 6 0 6.375319 -0.316872 0.660574 29 6 0 5.247060 0.218563 -1.422321 30 6 0 6.420955 0.127792 -0.666385 31 6 0 7.681615 0.489278 -1.256092 32 1 0 -1.519499 -1.969442 1.057608 33 1 0 -0.343402 1.144273 1.131726 34 1 0 -1.718781 0.407361 1.993562 35 1 0 -0.125091 -2.073247 -1.666095 36 1 0 -1.773499 -2.650975 -1.336800 37 1 0 -0.383537 -3.455387 -0.583209 38 1 0 -1.026490 1.241686 -1.341729 39 1 0 -2.695112 0.039250 -2.559144 40 1 0 -5.980299 -1.248887 0.920523 41 1 0 -5.093704 -0.310247 -3.178586 42 1 0 -3.674659 1.985531 2.322999 43 1 0 3.095482 -1.143392 3.228636 44 1 0 -3.115057 4.364799 -1.054175 45 1 0 5.135337 -1.024981 2.246384 46 1 0 3.117383 -0.064794 -1.421900 47 1 0 7.289532 -0.391453 1.238434 48 1 0 5.290723 0.562936 -2.449452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975466 3.364454 6.045416 2.987524 0.000000 6 N 2.561247 5.341369 8.682215 3.078007 4.876957 7 N 5.885799 4.488820 6.301694 2.864231 1.349055 8 N 7.044982 4.506025 5.880891 4.817538 2.186429 9 N 9.345260 12.848198 15.736990 9.505796 11.253894 10 C 3.802589 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114855 6.351334 2.387160 3.818179 12 C 3.569777 2.876075 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953249 4.138978 6.363687 2.815961 5.007963 15 C 1.744572 4.162241 7.820735 2.981312 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754445 3.633582 18 C 2.535022 6.260924 9.942678 4.323666 5.696698 19 C 6.536530 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820156 3.387930 5.775731 4.225242 1.341441 22 C 1.715290 6.012012 10.129728 5.047106 5.832918 23 C 7.480433 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642227 11.096851 5.128685 6.701256 25 C 7.009103 4.999083 6.173612 4.079904 2.086752 26 C 4.698521 8.732675 12.401771 6.498263 7.843707 27 C 4.972871 8.058137 11.025040 4.852091 6.792975 28 C 6.073786 10.007767 13.503491 7.428414 8.888519 29 C 6.290300 9.423034 12.245514 6.034541 7.973399 30 C 6.755978 10.316422 13.431508 7.228061 8.945036 31 C 8.189678 11.715342 14.696610 8.467156 10.206925 32 H 2.789426 2.388258 6.068825 3.304396 4.041813 33 H 3.266480 3.868689 7.410786 2.536626 2.078904 34 H 3.217343 2.282698 6.429240 3.350206 2.061176 35 H 4.400416 4.969118 6.902014 2.509083 5.191869 36 H 4.818657 3.953019 5.428989 3.121180 5.134180 37 H 3.891861 4.676218 7.063296 3.836922 5.915731 38 H 5.159599 4.537283 6.320087 0.973348 2.547328 39 H 6.418897 4.489447 4.494679 2.348216 3.909476 40 H 6.953984 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677665 2.969941 5.834075 4.872679 2.128590 43 H 2.451438 6.818922 11.089976 6.079198 6.630707 44 H 7.964975 5.998187 6.591709 4.683114 3.127517 45 H 4.424201 8.706091 12.639433 6.988216 8.073320 46 H 4.904725 7.434111 10.098591 3.923649 6.120905 47 H 6.774718 10.869671 14.500010 8.468448 9.801550 48 H 7.116438 9.900609 12.364507 6.202322 8.288813 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960582 13.052120 0.000000 10 C 3.212864 2.969905 4.411971 10.374912 0.000000 11 C 2.488272 4.469069 5.834429 10.046926 1.555573 12 C 3.591301 2.427730 3.601601 10.460332 1.547726 13 C 4.647680 3.294076 4.151070 11.797863 1.531821 14 C 2.992468 5.403115 6.896008 10.062954 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514755 4.082659 4.243380 12.911661 2.561610 17 C 5.450045 3.619081 4.525508 12.160046 2.551310 18 C 1.380651 6.098840 7.853444 6.862628 4.405064 19 C 6.840148 4.972798 4.702725 14.201484 3.854650 20 C 6.787304 4.587940 4.959971 13.510326 3.842446 21 C 6.101786 2.198885 1.322839 12.518658 3.526183 22 C 2.315790 6.493422 7.948681 7.761831 4.760173 23 C 7.360922 5.157994 5.022170 14.445914 4.320777 24 C 2.460619 6.875478 8.792209 5.387743 5.526986 25 C 6.532710 1.321998 1.355526 12.113140 4.072703 26 C 3.739838 8.073451 9.903010 4.831535 6.815487 27 C 2.842033 6.699604 8.797275 4.832310 5.589217 28 C 4.878039 8.965993 10.884211 3.509087 7.921407 29 C 4.226328 7.747051 9.885303 3.508827 6.890271 30 C 5.071021 8.819085 10.875214 2.595990 7.952591 31 C 6.474973 9.978690 12.060576 1.158044 9.282774 32 H 3.328705 4.933723 5.913552 10.941295 2.140817 33 H 3.035356 2.721087 4.204860 9.489676 2.159667 34 H 3.997069 3.302526 3.914461 11.067848 2.200609 35 H 2.751845 5.337170 7.093663 9.272198 2.809909 36 H 4.032469 5.492055 6.787176 11.025309 2.769114 37 H 3.215194 6.409159 7.848758 10.085265 3.494348 38 H 3.798356 2.055043 4.152644 9.742028 1.936747 39 H 5.212520 3.576129 4.907196 11.446002 2.725015 40 H 7.583194 5.776622 5.184802 15.052146 4.715175 41 H 7.523302 5.202407 5.604481 13.909101 4.717944 42 H 6.401404 3.226317 2.155155 13.074470 3.916602 43 H 3.358685 7.324013 8.676298 7.724983 5.770634 44 H 7.265860 2.101910 2.150981 12.362301 4.910846 45 H 4.092478 8.464355 10.136022 5.635981 7.100370 46 H 2.469706 5.934392 8.093979 5.651556 4.806086 47 H 5.842805 9.922902 11.778980 3.488853 8.902495 48 H 4.861621 7.895555 10.096703 3.487798 7.224772 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494031 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424883 5.880402 4.269852 2.216357 19 C 4.441315 4.372701 2.449605 4.854392 5.829367 20 C 4.723045 4.816339 2.436794 4.643024 6.144893 21 C 4.797910 2.527950 3.431166 6.002970 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512680 24 C 4.940031 5.572433 7.019642 5.312294 3.585314 25 C 5.598239 3.473840 4.010422 6.515944 6.180156 26 C 6.159273 6.717883 8.317084 6.569255 4.720260 27 C 5.225175 5.824372 7.024713 5.364602 4.127701 28 C 7.354377 7.857410 9.422429 7.643476 5.971429 29 C 6.588552 7.106081 8.298942 6.631623 5.513346 30 C 7.537472 8.025571 9.413560 7.669333 6.301404 31 C 8.921389 9.363533 10.722140 8.981334 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033280 35 H 2.160537 4.172176 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735005 3.917207 2.133553 3.577349 4.908378 40 H 5.159448 5.044433 3.426071 5.646108 6.479834 41 H 5.604013 5.735711 3.423558 5.339396 6.999063 42 H 4.941998 2.860827 3.752121 6.229914 5.528642 43 H 4.948876 5.363723 7.158859 5.825771 3.494298 44 H 6.457714 4.456933 4.797647 7.243120 7.037777 45 H 6.334165 6.888053 8.583626 6.863336 4.839154 46 H 4.580790 5.215265 6.173510 4.622995 3.727910 47 H 8.291579 8.765474 10.410265 8.612256 6.866432 48 H 7.060292 7.543194 8.550207 6.972231 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402081 4.185371 6.869805 4.129204 4.805159 22 C 6.652098 7.247076 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534245 4.153600 7.384464 5.130805 4.785970 26 C 9.125758 9.106613 2.508055 10.487243 10.473686 27 C 8.099201 7.516199 2.484381 9.395354 8.888533 28 C 10.321736 10.101009 3.778912 11.674634 11.479448 29 C 9.422688 8.687730 3.763801 10.700488 10.047365 30 C 10.454065 9.913444 4.266664 11.770854 11.286150 31 C 11.808062 11.139150 5.704593 13.109401 12.500485 32 H 2.765945 3.846525 4.315012 3.985862 4.811416 33 H 4.123113 4.471007 3.659651 5.449165 5.722612 34 H 2.942032 4.210159 4.680630 4.229904 5.209974 35 H 4.551621 3.774514 4.071402 5.567806 4.933602 36 H 3.381422 2.958686 5.335338 4.156492 3.803194 37 H 4.574516 4.589583 4.290076 5.532190 5.540493 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335484 4.693739 7.094892 3.997510 5.204985 43 H 7.567641 8.282152 2.213683 8.914738 9.544902 44 H 5.408495 4.672904 8.125111 5.877463 5.188540 45 H 9.249201 9.498276 2.735440 10.614041 10.840228 46 H 7.330499 6.551091 2.673395 8.581730 7.912430 47 H 11.257771 11.134423 4.655195 12.619609 12.511548 48 H 9.761871 8.771609 4.633866 10.983989 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756590 8.826066 0.000000 24 C 7.934323 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217841 8.162787 0.000000 26 C 9.018184 3.022595 11.072159 1.401365 9.328242 27 C 8.099972 3.766753 9.714103 1.400856 7.980335 28 C 10.094464 4.404392 12.174932 2.421961 10.202352 29 C 9.280748 4.948087 10.948935 2.422024 8.981729 30 C 10.212184 5.203034 12.118496 2.791753 10.044083 31 C 11.474511 6.616787 13.395522 4.229699 11.163013 32 H 4.769770 4.230505 4.838549 5.697218 5.924846 33 H 3.245749 3.817190 6.102059 4.692271 3.888669 34 H 2.642764 4.444633 5.188139 5.971791 4.134688 35 H 6.321315 4.869949 5.694304 4.863360 6.510839 36 H 5.984566 5.798470 4.302633 6.375294 6.461715 37 H 6.875158 4.677859 5.930694 5.330838 7.535786 38 H 3.770889 5.622244 5.057093 5.622970 3.251049 39 H 4.680605 7.217164 3.372270 7.354246 4.238204 40 H 4.581329 8.524381 2.163054 9.986767 5.829426 41 H 5.641966 9.388799 2.141532 9.781213 5.300247 42 H 1.081185 6.861769 4.882258 8.273501 3.152428 43 H 7.557386 1.079922 9.796673 2.941689 8.488266 44 H 3.135850 8.551616 5.751297 8.774877 1.080504 45 H 9.162823 2.726980 11.317247 2.161991 9.694795 46 H 7.454579 4.031062 8.803278 2.146684 7.218567 47 H 10.968941 5.068211 13.169584 3.406310 11.139143 48 H 9.609893 5.890333 11.100704 3.406705 9.085859 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075690 7.531516 8.391744 33 H 5.792500 4.971273 6.891889 6.215574 7.072692 34 H 7.002683 6.439332 8.235036 7.760596 8.567893 35 H 6.183730 4.662323 7.124153 5.845667 6.978160 36 H 7.651033 6.349316 8.708660 7.584840 8.678714 37 H 6.461470 5.534636 7.555091 6.775370 7.690722 38 H 6.961898 5.267014 7.824647 6.356942 7.560509 39 H 8.745050 6.945523 9.631517 8.025124 9.310911 40 H 11.157689 10.230727 12.393447 11.562695 12.577943 41 H 11.162467 9.422372 12.094530 10.502166 11.793660 42 H 9.287600 8.600517 10.443503 9.835988 10.691540 43 H 2.916135 4.304236 4.246811 5.302416 5.276919 44 H 9.947044 8.448430 10.720337 9.340868 10.442133 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398309 3.329252 0.000000 34 H 9.946578 2.562209 1.782545 0.000000 35 H 8.226743 3.061651 4.269413 4.699612 0.000000 36 H 9.963277 2.502437 4.747915 4.521916 1.777485 37 H 9.003323 2.488117 4.909123 4.831506 1.774753 38 H 8.740970 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300907 4.513772 4.670745 3.444589 40 H 13.942983 4.520700 6.127514 4.696287 6.453962 41 H 12.943879 5.785603 6.577217 6.217410 5.484789 42 H 12.000567 4.678433 3.636498 2.534680 6.707158 43 H 6.618989 5.166602 4.632101 5.206474 5.932547 44 H 11.472949 6.864986 4.778287 5.186482 7.124800 45 H 4.587357 6.825837 5.997058 7.006744 6.639161 46 H 4.600729 5.592523 4.467648 5.939427 3.821930 47 H 2.674336 8.951077 7.786625 9.075133 8.138879 48 H 2.673181 8.067933 6.701205 8.300465 6.074056 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963692 4.801171 0.000000 39 H 3.095288 4.632515 2.390031 0.000000 40 H 4.975794 6.201097 5.988402 4.955787 0.000000 41 H 4.460375 6.230053 4.724909 2.501819 4.297649 42 H 6.205297 6.991503 4.582175 5.346291 4.212407 43 H 6.842732 5.655003 6.600568 8.272123 9.365272 44 H 7.148477 8.296886 3.768107 4.599093 6.604734 45 H 7.950791 6.661189 7.482009 9.248872 11.196670 46 H 5.533199 4.945297 4.345687 5.923617 9.468730 47 H 9.688952 8.460618 8.858929 10.691128 13.301304 48 H 7.840310 7.199098 6.449414 8.003740 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127946 0.000000 43 H 10.431174 7.512998 0.000000 44 H 5.503110 4.168857 9.340954 0.000000 45 H 11.600622 9.310482 2.267124 10.392903 0.000000 46 H 8.400484 8.022464 4.774028 7.655052 4.295394 47 H 13.147669 11.271194 4.702805 11.667625 2.461275 48 H 10.446550 10.255639 6.322287 9.330493 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731004904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2583. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000769 -0.000003171 -0.000001962 2 9 0.000000496 -0.000002419 -0.000000184 3 9 -0.000000310 0.000001277 0.000000611 4 8 -0.000000310 0.000001425 0.000000683 5 7 0.000000037 -0.000001243 0.000003121 6 7 -0.000000002 -0.000000214 -0.000001532 7 7 -0.000000196 0.000000204 0.000003853 8 7 0.000000033 -0.000001289 0.000005253 9 7 -0.000000517 0.000002744 -0.000001065 10 6 -0.000000027 -0.000000003 0.000000286 11 6 0.000000166 -0.000000425 -0.000001536 12 6 0.000000218 -0.000001432 0.000001445 13 6 -0.000000128 0.000000370 0.000000380 14 6 -0.000000036 0.000001022 -0.000002756 15 6 0.000000504 -0.000001041 -0.000001753 16 6 0.000000176 -0.000000857 0.000000182 17 6 -0.000000423 0.000001923 0.000000653 18 6 0.000000174 -0.000001181 -0.000001741 19 6 0.000000119 -0.000000599 0.000000211 20 6 -0.000000509 0.000002258 0.000000739 21 6 0.000000121 -0.000001870 0.000003910 22 6 0.000000674 -0.000002762 -0.000001804 23 6 -0.000000218 0.000000970 0.000000548 24 6 0.000000233 -0.000000304 -0.000001559 25 6 -0.000000526 0.000000121 0.000005357 26 6 0.000000477 -0.000001154 -0.000001938 27 6 -0.000000228 0.000001379 -0.000001163 28 6 0.000000164 -0.000000355 -0.000001927 29 6 -0.000000290 0.000002137 -0.000000873 30 6 -0.000000162 0.000001277 -0.000001308 31 6 -0.000000370 0.000002086 -0.000001197 32 1 0.000000396 -0.000001431 -0.000001928 33 1 0.000000188 -0.000001416 0.000001587 34 1 0.000000457 -0.000002590 0.000001021 35 1 -0.000000258 0.000002005 -0.000002393 36 1 -0.000000132 0.000001477 -0.000002695 37 1 0.000000115 0.000000669 -0.000004024 38 1 -0.000000427 0.000001560 0.000001877 39 1 -0.000000637 0.000002897 0.000000815 40 1 0.000000320 -0.000001597 0.000000057 41 1 -0.000000766 0.000003478 0.000000979 42 1 0.000000429 -0.000003146 0.000003449 43 1 0.000000888 -0.000003727 -0.000002059 44 1 -0.000000574 0.000001007 0.000006206 45 1 0.000000612 -0.000002403 -0.000002428 46 1 -0.000000372 0.000001964 -0.000000723 47 1 0.000000320 -0.000001010 -0.000002179 48 1 -0.000000668 0.000003391 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000043 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= 2.14D-11 DEPred=-2.18D-12 R=-9.78D+00 Trust test=-9.78D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.84465819D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A14 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 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A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 0.00000 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D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.779577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550684 2.613057 2 9 0 -3.555456 -0.924252 1.740463 3 9 0 -6.938800 -0.986744 -1.491120 4 8 0 -0.783508 0.306800 -1.221884 5 7 0 -2.203784 2.004658 0.784457 6 7 0 1.569204 -1.036954 0.238671 7 7 0 -1.994689 2.742591 -0.325354 8 7 0 -3.829719 3.466309 0.764790 9 7 0 8.696823 0.780405 -1.731130 10 6 0 -1.506664 -0.179498 -0.116722 11 6 0 -0.867567 -1.537865 0.290954 12 6 0 -1.387732 0.834074 1.046886 13 6 0 -2.976278 -0.397518 -0.489788 14 6 0 -0.783454 -2.491136 -0.903791 15 6 0 0.498719 -1.349534 0.899598 16 6 0 -3.934628 -0.764321 0.453206 17 6 0 -3.420330 -0.237621 -1.803045 18 6 0 2.669097 -0.932656 1.066654 19 6 0 -5.270063 -0.968424 0.153002 20 6 0 -4.752102 -0.433409 -2.158059 21 6 0 -3.306592 2.438609 1.412920 22 6 0 2.416190 -1.173723 2.389669 23 6 0 -5.651865 -0.795540 -1.168823 24 6 0 3.973883 -0.574159 0.479472 25 6 0 -2.993512 3.608016 -0.292625 26 6 0 5.158077 -0.666497 1.223100 27 6 0 4.034241 -0.131889 -0.848366 28 6 0 6.375331 -0.316962 0.660552 29 6 0 5.247052 0.218655 -1.422286 30 6 0 6.420958 0.127793 -0.666377 31 6 0 7.681620 0.489275 -1.256082 32 1 0 -1.519499 -1.969431 1.057616 33 1 0 -0.343400 1.144288 1.131703 34 1 0 -1.718772 0.407380 1.993554 35 1 0 -0.125091 -2.073254 -1.666086 36 1 0 -1.773498 -2.650983 -1.336786 37 1 0 -0.383533 -3.455387 -0.583190 38 1 0 -1.026500 1.241676 -1.341750 39 1 0 -2.695115 0.039215 -2.559151 40 1 0 -5.980298 -1.248878 0.920536 41 1 0 -5.093705 -0.310298 -3.178587 42 1 0 -3.674632 1.985566 2.323008 43 1 0 3.095482 -1.143366 3.228640 44 1 0 -3.115085 4.364783 -1.054211 45 1 0 5.135354 -1.025147 2.246333 46 1 0 3.117365 -0.064632 -1.421846 47 1 0 7.289554 -0.391616 1.238389 48 1 0 5.290708 0.563099 -2.449393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740717 4.679108 0.000000 4 O 4.531301 4.239656 6.295503 0.000000 5 N 4.975468 3.364443 6.045421 2.987526 0.000000 6 N 2.561247 5.341369 8.682213 3.078010 4.876958 7 N 5.885808 4.488801 6.301681 2.864228 1.349055 8 N 7.044980 4.506016 5.880918 4.817548 2.186430 9 N 9.345258 12.848197 15.736999 9.505804 11.253897 10 C 3.802591 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114859 6.351330 2.387161 3.818179 12 C 3.569780 2.876071 6.369553 2.406329 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953248 4.138986 6.363681 2.815960 5.007963 15 C 1.744572 4.162242 7.820731 2.981314 4.308989 16 C 5.225162 1.351436 3.585376 3.725960 3.282193 17 C 6.219563 3.611948 3.610832 2.754446 3.633589 18 C 2.535022 6.260923 9.942676 4.323672 5.696702 19 C 6.536526 2.337062 2.342682 4.862683 4.317409 20 C 7.373669 4.107476 2.352155 4.144160 4.593092 21 C 5.820152 3.387926 5.775761 4.225252 1.341441 22 C 1.715290 6.012010 10.129725 5.047111 5.832921 23 C 7.480429 3.588236 1.340386 4.991880 4.852389 24 C 3.981068 7.642226 11.096851 5.128691 6.701260 25 C 7.009109 4.999067 6.173613 4.079910 2.086752 26 C 4.698521 8.732683 12.401773 6.498283 7.843753 27 C 4.972868 8.058125 11.025042 4.852079 6.792930 28 C 6.073786 10.007775 13.503495 7.428434 8.888559 29 C 6.290297 9.423024 12.245518 6.034533 7.973361 30 C 6.755975 10.316420 13.431513 7.228068 8.945039 31 C 8.189676 11.715341 14.696617 8.467163 10.206929 32 H 2.789425 2.388263 6.068817 3.304396 4.041812 33 H 3.266490 3.868688 7.410789 2.536622 2.078904 34 H 3.217339 2.282697 6.429248 3.350205 2.061176 35 H 4.400416 4.969124 6.902010 2.509081 5.191868 36 H 4.818656 3.953029 5.428983 3.121179 5.134181 37 H 3.891858 4.676228 7.063289 3.836921 5.915731 38 H 5.159607 4.537279 6.320084 0.973348 2.547331 39 H 6.418895 4.489447 4.494679 2.348217 3.909487 40 H 6.953980 2.580216 2.608357 5.832385 4.986589 41 H 8.325981 5.190395 2.590270 4.773604 5.423688 42 H 5.677654 2.969950 5.834123 4.872690 2.128590 43 H 2.451439 6.818920 11.089972 6.079203 6.630709 44 H 7.964982 5.998168 6.591701 4.683118 3.127517 45 H 4.424201 8.706106 12.639431 6.988243 8.073397 46 H 4.904721 7.434090 10.098591 3.923616 6.120814 47 H 6.774718 10.869684 14.500015 8.468474 9.801614 48 H 7.116434 9.900593 12.364512 6.202304 8.288745 6 7 8 9 10 6 N 0.000000 7 N 5.225363 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614845 10.960603 13.052124 0.000000 10 C 3.212865 2.969899 4.411978 10.374916 0.000000 11 C 2.488272 4.469066 5.834434 10.046928 1.555573 12 C 3.591299 2.427731 3.601602 10.460330 1.547726 13 C 4.647681 3.294062 4.151083 11.797869 1.531821 14 C 2.992468 5.403109 6.896017 10.062958 2.546798 15 C 1.296329 4.946016 6.476564 8.869401 2.534453 16 C 5.514755 4.082640 4.243385 12.911664 2.561610 17 C 5.450045 3.619073 4.525535 12.160056 2.551310 18 C 1.380652 6.098854 7.853446 6.862627 4.405066 19 C 6.840147 4.972780 4.702737 14.201488 3.854650 20 C 6.787303 4.587930 4.960003 13.510336 3.842446 21 C 6.101785 2.198885 1.322839 12.518653 3.526192 22 C 2.315790 6.493437 7.948680 7.761827 4.760175 23 C 7.360921 5.157980 5.022194 14.445922 4.320777 24 C 2.460619 6.875495 8.792212 5.387742 5.526989 25 C 6.532717 1.321998 1.355525 12.113158 4.072704 26 C 3.739832 8.073515 9.903060 4.831535 6.815501 27 C 2.842041 6.699566 8.797225 4.832310 5.589204 28 C 4.878035 8.966053 10.884257 3.509086 7.921421 29 C 4.226334 7.747020 9.885258 3.508827 6.890262 30 C 5.071022 8.819104 10.875215 2.595990 7.952594 31 C 6.474974 9.978709 12.060579 1.158044 9.282778 32 H 3.328705 4.933718 5.913555 10.941296 2.140816 33 H 3.035355 2.721092 4.204857 9.489672 2.159666 34 H 3.997062 3.302526 3.914460 11.067839 2.200609 35 H 2.751845 5.337165 7.093672 9.272204 2.809909 36 H 4.032469 5.492045 6.787188 11.025314 2.769114 37 H 3.215192 6.409153 7.848766 10.085266 3.494348 38 H 3.798363 2.055042 4.152654 9.742043 1.936747 39 H 5.212519 3.576127 4.907227 11.446014 2.725015 40 H 7.583194 5.776603 5.184807 15.052149 4.715175 41 H 7.523300 5.202401 5.604520 13.909114 4.717944 42 H 6.401399 3.226317 2.155155 13.074454 3.916615 43 H 3.358685 7.324027 8.676293 7.724975 5.770636 44 H 7.265870 2.101910 2.150981 12.362328 4.910845 45 H 4.092466 8.464452 10.136108 5.635982 7.100392 46 H 2.469722 5.934298 8.093880 5.651557 4.806058 47 H 5.842799 9.922989 11.779053 3.488851 8.902515 48 H 4.861630 7.895489 10.096623 3.487799 7.224755 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521232 2.530151 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889384 3.861649 2.489867 0.000000 16 C 3.167264 3.064963 1.393635 3.840994 4.494030 17 C 3.548530 3.660886 1.395490 3.583309 4.888719 18 C 3.670965 4.424883 5.880403 4.269850 2.216356 19 C 4.441313 4.372702 2.449605 4.854393 5.829365 20 C 4.723039 4.816343 2.436794 4.643016 6.144890 21 C 4.797916 2.527951 3.431184 6.002980 5.393878 22 C 3.914111 4.506012 6.162181 4.777047 2.434731 23 C 5.056827 5.074233 2.788956 5.162046 6.512677 24 C 4.940031 5.572433 7.019644 5.312294 3.585314 25 C 5.598240 3.473840 4.010420 6.515945 6.180159 26 C 6.159266 6.717915 8.317094 6.569228 4.720255 27 C 5.225184 5.824334 7.024707 5.364635 4.127705 28 C 7.354372 7.857436 9.422439 7.643455 5.971425 29 C 6.588560 7.106048 8.298938 6.631652 5.513350 30 C 7.537473 8.025569 9.413564 7.669335 6.301403 31 C 8.921391 9.363530 10.722145 8.981338 7.721544 32 H 1.095004 2.806621 2.643402 2.158948 2.117180 33 H 2.859293 1.092729 3.455206 4.189653 2.642383 34 H 2.721650 1.089879 2.897615 4.203669 3.033275 35 H 2.160537 4.172174 3.510133 1.090486 2.737818 36 H 2.170088 4.239850 2.691131 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722435 38 H 3.227512 2.449941 2.685969 3.766267 3.750240 39 H 3.734998 3.917212 2.133553 3.577337 4.908375 40 H 5.159448 5.044433 3.426071 5.646111 6.479833 41 H 5.604007 5.735717 3.423558 5.339385 6.999059 42 H 4.942006 2.860827 3.752148 6.229929 5.528639 43 H 4.948877 5.363724 7.158859 5.825772 3.494298 44 H 6.457714 4.456934 4.797641 7.243118 7.037781 45 H 6.334150 6.888108 8.583639 6.863286 4.839143 46 H 4.580806 5.215191 6.173494 4.623061 3.727919 47 H 8.291570 8.765517 10.410280 8.612222 6.866427 48 H 7.060305 7.543140 8.550199 6.972280 6.151184 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392114 8.106923 2.428071 0.000000 21 C 3.402093 4.185400 6.869802 4.129223 4.805192 22 C 6.652097 7.247076 1.368373 8.007703 8.521402 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910841 7.745808 1.475049 9.258109 9.116973 25 C 4.534235 4.153609 7.384475 5.130796 4.785978 26 C 9.125765 9.106621 2.508054 10.487248 10.473691 27 C 8.099194 7.516198 2.484380 9.395351 8.888534 28 C 10.321743 10.101019 3.778911 11.674640 11.479455 29 C 9.422683 8.687732 3.763800 10.700486 10.047369 30 C 10.454066 9.913451 4.266663 11.770856 11.286157 31 C 11.808064 11.139158 5.704592 13.109405 12.500493 32 H 2.765945 3.846518 4.315012 3.985859 4.811408 33 H 4.123113 4.471008 3.659654 5.449166 5.722614 34 H 2.942036 4.210165 4.680624 4.229910 5.209981 35 H 4.551624 3.774508 4.071403 5.567807 4.933595 36 H 3.381427 2.958677 5.335337 4.156494 3.803184 37 H 4.574520 4.589575 4.290071 5.532191 5.540483 38 H 3.962714 2.851585 4.917882 5.012650 4.165619 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400547 1.083203 42 H 3.335511 4.693777 7.094881 3.997547 5.205030 43 H 7.567639 8.282151 2.213682 8.914735 9.544901 44 H 5.408481 4.672906 8.125127 5.877448 5.188540 45 H 9.249212 9.498284 2.735438 10.614046 10.840231 46 H 7.330484 6.551084 2.673395 8.581721 7.912428 47 H 11.257783 11.134435 4.655195 12.619617 12.511557 48 H 9.761862 8.771608 4.633866 10.983985 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837633 0.000000 23 C 4.756618 8.826064 0.000000 24 C 7.934319 2.536679 9.768363 0.000000 25 C 2.091511 7.702247 5.217841 8.162801 0.000000 26 C 9.018222 3.022599 11.072163 1.401365 9.328305 27 C 8.099920 3.766746 9.714103 1.400856 7.980291 28 C 10.094497 4.404394 12.174938 2.421960 10.202412 29 C 9.280702 4.948080 10.948938 2.422023 8.981692 30 C 10.212178 5.203031 12.118501 2.791752 10.044097 31 C 11.474505 6.616783 13.395529 4.229699 11.163029 32 H 4.769775 4.230505 4.838543 5.697218 5.924844 33 H 3.245744 3.817197 6.102061 4.692271 3.888670 34 H 2.642763 4.444627 5.188146 5.971783 4.134688 35 H 6.321324 4.869950 5.694301 4.863362 6.510842 36 H 5.984580 5.798469 4.302629 6.375294 6.461715 37 H 6.875167 4.677856 5.930689 5.330835 7.535787 38 H 3.770898 5.622256 5.057090 5.622983 3.251055 39 H 4.680635 7.217165 3.372270 7.354250 4.238221 40 H 4.581342 8.524377 2.163054 9.986766 5.829413 41 H 5.642003 9.388797 2.141532 9.781216 5.300261 42 H 1.081185 6.861754 4.882303 8.273488 3.152428 43 H 7.557376 1.079922 9.796670 2.941685 8.488273 44 H 3.135850 8.551630 5.751289 8.774897 1.080504 45 H 9.162895 2.726990 11.317248 2.161990 9.694894 46 H 7.454485 4.031052 8.803275 2.146684 7.218469 47 H 10.968999 5.068216 13.169592 3.406310 11.139232 48 H 9.609817 5.890325 11.100706 3.406704 9.085784 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455584 2.455194 1.437946 32 H 6.805516 6.152509 8.075684 7.531524 8.391744 33 H 5.792542 4.971222 6.891922 6.215530 7.072687 34 H 7.002704 6.439292 8.235052 7.760560 8.567883 35 H 6.183706 4.662361 7.124135 5.845700 6.978165 36 H 7.651008 6.349348 8.708641 7.584870 8.678718 37 H 6.461427 5.534681 7.555055 6.775409 7.690722 38 H 6.961937 5.266993 7.824683 6.356926 7.560522 39 H 8.745059 6.945524 9.631528 8.025128 9.310920 40 H 11.157692 10.230722 12.393451 11.562692 12.577943 41 H 11.162471 9.422376 12.094538 10.502174 11.793668 42 H 9.287625 8.600462 10.443522 9.835937 10.691524 43 H 2.916143 4.304222 4.246814 5.302402 5.276911 44 H 9.947116 8.448391 10.720408 9.340835 10.442156 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394479 1.083543 3.874841 2.148446 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398304 3.329256 0.000000 34 H 9.946568 2.562211 1.782545 0.000000 35 H 8.226748 3.061651 4.269410 4.699610 0.000000 36 H 9.963282 2.502436 4.747915 4.521918 1.777485 37 H 9.003324 2.488117 4.909123 4.831506 1.774753 38 H 8.740983 4.038715 2.567894 3.507071 3.450579 39 H 10.467911 4.300899 4.513774 4.670751 3.444577 40 H 13.942985 4.520698 6.127515 4.696292 6.453964 41 H 12.943890 5.785593 6.577220 6.217418 5.484780 42 H 12.000551 4.678442 3.636490 2.534679 6.707170 43 H 6.618981 5.166603 4.632107 5.206467 5.932548 44 H 11.472975 6.864982 4.778289 5.186482 7.124800 45 H 4.587358 6.825819 5.997133 7.006788 6.639114 46 H 4.600729 5.592540 4.467550 5.939359 3.822007 47 H 2.674335 8.951067 7.786679 9.075164 8.138847 48 H 2.673181 8.067946 6.701136 8.300413 6.074110 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963688 4.801169 0.000000 39 H 3.095273 4.632502 2.390032 0.000000 40 H 4.975798 6.201101 5.988398 4.955787 0.000000 41 H 4.460361 6.230040 4.724908 2.501819 4.297649 42 H 6.205319 6.991516 4.582186 5.346327 4.212440 43 H 6.842732 5.655001 6.600578 8.272124 9.365269 44 H 7.148474 8.296885 3.768111 4.599105 6.604715 45 H 7.950743 6.661110 7.482063 9.248880 11.196674 46 H 5.533262 4.945387 4.345627 5.923611 9.468720 47 H 9.688920 8.460562 8.858979 10.691142 13.301311 48 H 7.840359 7.199164 6.449377 8.003741 11.902742 41 42 43 44 45 41 H 0.000000 42 H 6.127994 0.000000 43 H 10.431172 7.512977 0.000000 44 H 5.503117 4.168857 9.340967 0.000000 45 H 11.600622 9.310539 2.267153 10.393011 0.000000 46 H 8.400486 8.022373 4.774009 7.654953 4.295394 47 H 13.147676 11.271236 4.702814 11.667727 2.461278 48 H 10.446559 10.255562 6.322270 9.330418 4.959486 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484617 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6727449207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1344 232. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003032 -0.000002135 2 9 0.000000528 -0.000002427 -0.000000104 3 9 -0.000000340 0.000001306 0.000000626 4 8 -0.000000296 0.000001409 0.000000598 5 7 -0.000000194 -0.000001073 0.000003064 6 7 0.000000322 -0.000000087 -0.000001443 7 7 -0.000000004 0.000000520 0.000004144 8 7 0.000000043 -0.000001123 0.000005469 9 7 -0.000000575 0.000002772 -0.000001078 10 6 -0.000000032 0.000000042 0.000000267 11 6 0.000000182 -0.000000265 -0.000001527 12 6 0.000000225 -0.000001422 0.000001406 13 6 -0.000000152 0.000000354 0.000000189 14 6 -0.000000008 0.000000947 -0.000002765 15 6 0.000000143 -0.000001321 -0.000001518 16 6 0.000000136 -0.000000843 0.000000173 17 6 -0.000000372 0.000001895 0.000000713 18 6 0.000000464 -0.000000935 -0.000001670 19 6 0.000000082 -0.000000613 0.000000207 20 6 -0.000000570 0.000002228 0.000000751 21 6 0.000000131 -0.000002191 0.000003859 22 6 0.000000763 -0.000002956 -0.000002058 23 6 -0.000000146 0.000000971 0.000000501 24 6 0.000000073 -0.000000341 -0.000001615 25 6 -0.000000483 -0.000000267 0.000005014 26 6 0.000000275 -0.000001081 -0.000002081 27 6 -0.000000165 0.000001262 -0.000000990 28 6 0.000000073 -0.000000405 -0.000001718 29 6 -0.000000437 0.000002039 -0.000000891 30 6 -0.000000224 0.000001324 -0.000001453 31 6 -0.000000166 0.000002097 -0.000001211 32 1 0.000000410 -0.000001456 -0.000001848 33 1 0.000000257 -0.000001482 0.000001627 34 1 0.000000435 -0.000002577 0.000001003 35 1 -0.000000259 0.000002003 -0.000002391 36 1 -0.000000121 0.000001474 -0.000002703 37 1 0.000000105 0.000000654 -0.000004038 38 1 -0.000000451 0.000001518 0.000001901 39 1 -0.000000626 0.000002948 0.000000858 40 1 0.000000320 -0.000001600 0.000000071 41 1 -0.000000757 0.000003501 0.000000989 42 1 0.000000385 -0.000003102 0.000003413 43 1 0.000000876 -0.000003749 -0.000002051 44 1 -0.000000588 0.000001060 0.000006242 45 1 0.000000659 -0.000002338 -0.000002350 46 1 -0.000000299 0.000001943 -0.000000765 47 1 0.000000365 -0.000000954 -0.000002128 48 1 -0.000000645 0.000003373 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001708 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 0.000000064 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= 5.00D-11 DEPred=-2.78D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-9.20415647D-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: 0.37756 0.62244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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-3.13882 D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.434173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550701 2.613053 2 9 0 -3.555455 -0.924267 1.740460 3 9 0 -6.938802 -0.986720 -1.491120 4 8 0 -0.783506 0.306802 -1.221880 5 7 0 -2.203779 2.004653 0.784466 6 7 0 1.569204 -1.036957 0.238669 7 7 0 -1.994672 2.742596 -0.325337 8 7 0 -3.829719 3.466298 0.764790 9 7 0 8.696818 0.780417 -1.731134 10 6 0 -1.506663 -0.179500 -0.116720 11 6 0 -0.867568 -1.537870 0.290951 12 6 0 -1.387731 0.834067 1.046892 13 6 0 -2.976277 -0.397516 -0.489788 14 6 0 -0.783455 -2.491136 -0.903799 15 6 0 0.498719 -1.349542 0.899595 16 6 0 -3.934628 -0.764324 0.453204 17 6 0 -3.420331 -0.237606 -1.803042 18 6 0 2.669097 -0.932662 1.066652 19 6 0 -5.270063 -0.968421 0.153000 20 6 0 -4.752103 -0.433386 -2.158056 21 6 0 -3.306598 2.438594 1.412918 22 6 0 2.416190 -1.173738 2.389666 23 6 0 -5.651867 -0.795524 -1.168822 24 6 0 3.973882 -0.574162 0.479470 25 6 0 -2.993500 3.608015 -0.292614 26 6 0 5.158069 -0.666444 1.223115 27 6 0 4.034246 -0.131943 -0.848384 28 6 0 6.375323 -0.316907 0.660566 29 6 0 5.247056 0.218603 -1.422305 30 6 0 6.420956 0.127795 -0.666380 31 6 0 7.681616 0.489283 -1.256085 32 1 0 -1.519500 -1.969439 1.057611 33 1 0 -0.343398 1.144278 1.131714 34 1 0 -1.718775 0.407369 1.993558 35 1 0 -0.125091 -2.073253 -1.666091 36 1 0 -1.773499 -2.650979 -1.336795 37 1 0 -0.383537 -3.455390 -0.583201 38 1 0 -1.026493 1.241680 -1.341739 39 1 0 -2.695115 0.039236 -2.559146 40 1 0 -5.980298 -1.248879 0.920532 41 1 0 -5.093708 -0.310264 -3.178583 42 1 0 -3.674647 1.985544 2.322998 43 1 0 3.095482 -1.143388 3.228637 44 1 0 -3.115066 4.364789 -1.054195 45 1 0 5.135344 -1.025049 2.246364 46 1 0 3.117375 -0.064727 -1.421877 47 1 0 7.289540 -0.391517 1.238417 48 1 0 5.290716 0.563007 -2.449426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531300 4.239656 6.295503 0.000000 5 N 4.975469 3.364450 6.045416 2.987524 0.000000 6 N 2.561247 5.341367 8.682215 3.078008 4.876955 7 N 5.885805 4.488813 6.301688 2.864229 1.349055 8 N 7.044984 4.506019 5.880893 4.817540 2.186429 9 N 9.345259 12.848194 15.736994 9.505798 11.253889 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351333 2.387160 3.818179 12 C 3.569780 2.876074 6.369550 2.406329 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138981 6.363687 2.815960 5.007962 15 C 1.744572 4.162240 7.820734 2.981313 4.308988 16 C 5.225162 1.351436 3.585376 3.725961 3.282196 17 C 6.219565 3.611948 3.610832 2.754446 3.633582 18 C 2.535022 6.260921 9.942678 4.323669 5.696698 19 C 6.536527 2.337062 2.342682 4.862683 4.317409 20 C 7.373672 4.107476 2.352155 4.144160 4.593085 21 C 5.820157 3.387927 5.775736 4.225244 1.341441 22 C 1.715290 6.012009 10.129726 5.047110 5.832920 23 C 7.480431 3.588236 1.340386 4.991880 4.852385 24 C 3.981069 7.642224 11.096851 5.128687 6.701254 25 C 7.009108 4.999076 6.173607 4.079904 2.086752 26 C 4.698521 8.732676 12.401772 6.498271 7.843723 27 C 4.972870 8.058130 11.025041 4.852085 6.792952 28 C 6.073786 10.007767 13.503493 7.428422 8.888531 29 C 6.290299 9.423027 12.245516 6.034536 7.973378 30 C 6.755977 10.316418 13.431510 7.228063 8.945032 31 C 8.189677 11.715339 14.696613 8.467158 10.206921 32 H 2.789425 2.388259 6.068822 3.304396 4.041813 33 H 3.266487 3.868689 7.410787 2.536625 2.078904 34 H 3.217343 2.282697 6.429242 3.350206 2.061176 35 H 4.400415 4.969120 6.902016 2.509082 5.191868 36 H 4.818656 3.953024 5.428989 3.121179 5.134180 37 H 3.891858 4.676221 7.063295 3.836922 5.915730 38 H 5.159604 4.537282 6.320086 0.973348 2.547329 39 H 6.418898 4.489447 4.494680 2.348217 3.909478 40 H 6.953981 2.580216 2.608357 5.832385 4.986590 41 H 8.325984 5.190396 2.590270 4.773604 5.423679 42 H 5.677663 2.969942 5.834086 4.872682 2.128590 43 H 2.451438 6.818919 11.089974 6.079202 6.630709 44 H 7.964980 5.998179 6.591700 4.683114 3.127517 45 H 4.424201 8.706095 12.639433 6.988227 8.073349 46 H 4.904724 7.434100 10.098592 3.923634 6.120863 47 H 6.774718 10.869673 14.500012 8.468458 9.801572 48 H 7.116436 9.900599 12.364510 6.202313 8.288779 6 7 8 9 10 6 N 0.000000 7 N 5.225355 0.000000 8 N 7.050140 2.253778 0.000000 9 N 7.614844 10.960582 13.052115 0.000000 10 C 3.212863 2.969903 4.411972 10.374912 0.000000 11 C 2.488273 4.469068 5.834429 10.046927 1.555573 12 C 3.591297 2.427730 3.601601 10.460326 1.547726 13 C 4.647680 3.294070 4.151071 11.797864 1.531821 14 C 2.992469 5.403112 6.896009 10.062958 2.546799 15 C 1.296329 4.946014 6.476563 8.869401 2.534453 16 C 5.514754 4.082652 4.243378 12.911660 2.561610 17 C 5.450046 3.619077 4.525512 12.160050 2.551310 18 C 1.380651 6.098844 7.853443 6.862628 4.405064 19 C 6.840147 4.972790 4.702724 14.201484 3.854650 20 C 6.787305 4.587935 4.959975 13.510331 3.842446 21 C 6.101783 2.198885 1.322839 12.518650 3.526185 22 C 2.315790 6.493429 7.948682 7.761829 4.760174 23 C 7.360922 5.157987 5.022171 14.445917 4.320777 24 C 2.460619 6.875481 8.792208 5.387743 5.526986 25 C 6.532710 1.321998 1.355525 12.113141 4.072702 26 C 3.739836 8.073473 9.903028 4.831535 6.815492 27 C 2.842036 6.699583 8.797250 4.832310 5.589210 28 C 4.878038 8.966013 10.884226 3.509086 7.921411 29 C 4.226330 7.747032 9.885279 3.508827 6.890265 30 C 5.071022 8.819087 10.875209 2.595990 7.952590 31 C 6.474973 9.978691 12.060572 1.158044 9.282774 32 H 3.328705 4.933721 5.913551 10.941295 2.140817 33 H 3.035352 2.721089 4.204860 9.489668 2.159667 34 H 3.997063 3.302526 3.914461 11.067839 2.200609 35 H 2.751846 5.337168 7.093664 9.272202 2.809909 36 H 4.032470 5.492051 6.787177 11.025313 2.769114 37 H 3.215196 6.409156 7.848759 10.085269 3.494348 38 H 3.798357 2.055042 4.152646 9.742030 1.936747 39 H 5.212521 3.576126 4.907201 11.446008 2.725015 40 H 7.583193 5.776615 5.184799 15.052146 4.715175 41 H 7.523303 5.202403 5.604487 13.909108 4.717944 42 H 6.401399 3.226317 2.155155 13.074458 3.916605 43 H 3.358685 7.324020 8.676299 7.724980 5.770636 44 H 7.265861 2.101910 2.150981 12.362304 4.910844 45 H 4.092473 8.464392 10.136055 5.635982 7.100378 46 H 2.469713 5.934348 8.093934 5.651556 4.806073 47 H 5.842802 9.922933 11.779006 3.488852 8.902502 48 H 4.861625 7.895521 10.096664 3.487799 7.224763 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548534 3.660883 1.395490 3.583316 4.888722 18 C 3.670965 4.424881 5.880402 4.269852 2.216356 19 C 4.441314 4.372701 2.449605 4.854394 5.829366 20 C 4.723043 4.816340 2.436794 4.643023 6.144893 21 C 4.797910 2.527950 3.431169 6.002972 5.393877 22 C 3.914111 4.506011 6.162181 4.777047 2.434731 23 C 5.056830 5.074230 2.788956 5.162051 6.512679 24 C 4.940031 5.572430 7.019642 5.312296 3.585314 25 C 5.598238 3.473840 4.010418 6.515942 6.180156 26 C 6.159271 6.717893 8.317088 6.569245 4.720258 27 C 5.225179 5.824352 7.024710 5.364617 4.127703 28 C 7.354375 7.857416 9.422432 7.643469 5.971427 29 C 6.588555 7.106063 8.298939 6.631636 5.513348 30 C 7.537473 8.025566 9.413560 7.669335 6.301404 31 C 8.921390 9.363527 10.722141 8.981338 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897612 4.203669 3.033277 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722435 38 H 3.227512 2.449939 2.685972 3.766268 3.750237 39 H 3.735003 3.917208 2.133553 3.577346 4.908378 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604012 5.735713 3.423558 5.339394 6.999062 42 H 4.941999 2.860827 3.752127 6.229918 5.528640 43 H 4.948877 5.363724 7.158859 5.825771 3.494298 44 H 6.457712 4.456933 4.797642 7.243117 7.037778 45 H 6.334159 6.888073 8.583631 6.863317 4.839150 46 H 4.580796 5.215231 6.173502 4.623023 3.727914 47 H 8.291575 8.765487 10.410270 8.612244 6.866430 48 H 7.060298 7.543167 8.550202 6.972253 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402082 4.185377 6.869803 4.129207 4.805165 22 C 6.652097 7.247077 1.368373 8.007704 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745806 1.475049 9.258107 9.116972 25 C 4.534239 4.153598 7.384467 5.130798 4.785967 26 C 9.125759 9.106617 2.508055 10.487244 10.473689 27 C 8.099197 7.516199 2.484381 9.395352 8.888534 28 C 10.321737 10.101014 3.778912 11.674636 11.479452 29 C 9.422685 8.687731 3.763800 10.700487 10.047368 30 C 10.454064 9.913447 4.266663 11.770854 11.286154 31 C 11.808061 11.139153 5.704593 13.109402 12.500489 32 H 2.765944 3.846522 4.315012 3.985860 4.811413 33 H 4.123113 4.471007 3.659650 5.449165 5.722612 34 H 2.942033 4.210161 4.680625 4.229905 5.209976 35 H 4.551624 3.774515 4.071403 5.567808 4.933602 36 H 3.381425 2.958684 5.335338 4.156495 3.803192 37 H 4.574518 4.589582 4.290075 5.532191 5.540491 38 H 3.962717 2.851587 4.917875 5.012653 4.165620 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335490 4.693748 7.094886 3.997518 5.204996 43 H 7.567639 8.282153 2.213682 8.914735 9.544902 44 H 5.408487 4.672900 8.125116 5.877454 5.188534 45 H 9.249204 9.498280 2.735440 10.614041 10.840230 46 H 7.330491 6.551089 2.673395 8.581726 7.912430 47 H 11.257774 11.134428 4.655195 12.619611 12.511553 48 H 9.761866 8.771609 4.633866 10.983986 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756595 8.826065 0.000000 24 C 7.934319 2.536680 9.768363 0.000000 25 C 2.091511 7.702243 5.217836 8.162790 0.000000 26 C 9.018197 3.022596 11.072161 1.401365 9.328265 27 C 8.099947 3.766751 9.714103 1.400856 7.980312 28 C 10.094474 4.404393 12.174934 2.421961 10.202373 29 C 9.280724 4.948084 10.948937 2.422024 8.981708 30 C 10.212177 5.203033 12.118498 2.791753 10.044083 31 C 11.474503 6.616785 13.395525 4.229699 11.163013 32 H 4.769771 4.230504 4.838546 5.697218 5.924844 33 H 3.245748 3.817194 6.102060 4.692267 3.888670 34 H 2.642763 4.444630 5.188141 5.971784 4.134688 35 H 6.321317 4.869949 5.694305 4.863362 6.510838 36 H 5.984569 5.798469 4.302634 6.375295 6.461712 37 H 6.875160 4.677857 5.930694 5.330839 7.535784 38 H 3.770891 5.622250 5.057093 5.622974 3.251050 39 H 4.680611 7.217167 3.372270 7.354249 4.238205 40 H 4.581329 8.524378 2.163054 9.986765 5.829418 41 H 5.641974 9.388800 2.141532 9.781216 5.300246 42 H 1.081185 6.861764 4.882268 8.273493 3.152428 43 H 7.557384 1.079922 9.796671 2.941687 8.488271 44 H 3.135850 8.551623 5.751289 8.774882 1.080504 45 H 9.162851 2.726984 11.317247 2.161991 9.694834 46 H 7.454536 4.031058 8.803277 2.146684 7.218522 47 H 10.968961 5.068213 13.169587 3.406310 11.139176 48 H 9.609856 5.890330 11.100706 3.406705 9.085821 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805521 6.152504 8.075688 7.531520 8.391744 33 H 5.792514 4.971247 6.891898 6.215550 7.072684 34 H 7.002688 6.439312 8.235038 7.760576 8.567884 35 H 6.183721 4.662340 7.124147 5.845682 6.978163 36 H 7.651024 6.349330 8.708654 7.584854 8.678717 37 H 6.461455 5.534657 7.555079 6.775389 7.690725 38 H 6.961912 5.267002 7.824659 6.356932 7.560512 39 H 8.745055 6.945525 9.631523 8.025127 9.310916 40 H 11.157689 10.230724 12.393447 11.562693 12.577942 41 H 11.162471 9.422376 12.094535 10.502171 11.793665 42 H 9.287608 8.600491 10.443508 9.835963 10.691530 43 H 2.916138 4.304231 4.246812 5.302410 5.276916 44 H 9.947071 8.448409 10.720362 9.340848 10.442137 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398301 3.329254 0.000000 34 H 9.946569 2.562210 1.782545 0.000000 35 H 8.226747 3.061651 4.269411 4.699611 0.000000 36 H 9.963280 2.502437 4.747915 4.521917 1.777485 37 H 9.003328 2.488117 4.909123 4.831506 1.774753 38 H 8.740972 4.038715 2.567893 3.507069 3.450581 39 H 10.467906 4.300904 4.513772 4.670746 3.444587 40 H 13.942982 4.520698 6.127514 4.696288 6.453965 41 H 12.943885 5.785599 6.577218 6.217412 5.484789 42 H 12.000556 4.678435 3.636496 2.534680 6.707161 43 H 6.618985 5.166602 4.632105 5.206471 5.932546 44 H 11.472953 6.864983 4.778288 5.186482 7.124798 45 H 4.587358 6.825830 5.997086 7.006759 6.639142 46 H 4.600729 5.592530 4.467603 5.939395 3.821963 47 H 2.674336 8.951073 7.786643 9.075142 8.138867 48 H 2.673181 8.067938 6.701170 8.300439 6.074080 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801170 0.000000 39 H 3.095283 4.632512 2.390032 0.000000 40 H 4.975798 6.201099 5.988401 4.955787 0.000000 41 H 4.460372 6.230051 4.724909 2.501819 4.297649 42 H 6.205303 6.991506 4.582178 5.346300 4.212414 43 H 6.842732 5.655001 6.600573 8.272125 9.365269 44 H 7.148473 8.296884 3.768107 4.599091 6.604724 45 H 7.950773 6.661159 7.482030 9.248877 11.196670 46 H 5.533226 4.945337 4.345660 5.923616 9.468725 47 H 9.688940 8.460598 8.858947 10.691135 13.301305 48 H 7.840331 7.199129 6.449395 8.003741 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127958 0.000000 43 H 10.431175 7.512992 0.000000 44 H 5.503105 4.168857 9.340962 0.000000 45 H 11.600624 9.310504 2.267135 10.392945 0.000000 46 H 8.400487 8.022422 4.774021 7.655006 4.295394 47 H 13.147674 11.271208 4.702809 11.667662 2.461276 48 H 10.446556 10.255602 6.322281 9.330455 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732363402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2386 2140. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000003163 -0.000001922 2 9 0.000000511 -0.000002420 -0.000000087 3 9 -0.000000242 0.000001283 0.000000628 4 8 -0.000000311 0.000001362 0.000000658 5 7 0.000000084 -0.000001180 0.000003177 6 7 0.000000341 -0.000000183 -0.000001469 7 7 -0.000000267 0.000000273 0.000003793 8 7 0.000000051 -0.000001306 0.000005288 9 7 -0.000000529 0.000002739 -0.000001065 10 6 0.000000078 -0.000000003 0.000000215 11 6 0.000000143 -0.000000436 -0.000001589 12 6 0.000000234 -0.000001446 0.000001452 13 6 -0.000000008 0.000000372 0.000000382 14 6 -0.000000038 0.000001008 -0.000002745 15 6 0.000000284 -0.000001083 -0.000001663 16 6 0.000000058 -0.000000918 0.000000195 17 6 -0.000000514 0.000001929 0.000000525 18 6 0.000000321 -0.000001098 -0.000001726 19 6 0.000000076 -0.000000598 0.000000179 20 6 -0.000000525 0.000002240 0.000000781 21 6 -0.000000029 -0.000001848 0.000003874 22 6 0.000000720 -0.000002744 -0.000002076 23 6 -0.000000235 0.000000997 0.000000512 24 6 0.000000129 -0.000000328 -0.000001565 25 6 -0.000000425 0.000000108 0.000005372 26 6 0.000000235 -0.000001133 -0.000002071 27 6 -0.000000202 0.000001302 -0.000000935 28 6 0.000000144 -0.000000481 -0.000001579 29 6 -0.000000674 0.000002141 -0.000001037 30 6 -0.000000389 0.000001218 -0.000001219 31 6 0.000000125 0.000002229 -0.000001415 32 1 0.000000396 -0.000001431 -0.000001903 33 1 0.000000214 -0.000001433 0.000001595 34 1 0.000000434 -0.000002610 0.000001067 35 1 -0.000000250 0.000002016 -0.000002398 36 1 -0.000000145 0.000001478 -0.000002704 37 1 0.000000112 0.000000660 -0.000004021 38 1 -0.000000461 0.000001568 0.000001892 39 1 -0.000000609 0.000002910 0.000000824 40 1 0.000000333 -0.000001593 0.000000055 41 1 -0.000000749 0.000003475 0.000001002 42 1 0.000000442 -0.000003147 0.000003451 43 1 0.000000870 -0.000003739 -0.000002052 44 1 -0.000000577 0.000001014 0.000006216 45 1 0.000000657 -0.000002411 -0.000002431 46 1 -0.000000308 0.000001997 -0.000000728 47 1 0.000000388 -0.000001018 -0.000002196 48 1 -0.000000613 0.000003432 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000062 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= -2.41D-11 DEPred=-4.43D-11 R= 5.44D-01 Trust test= 5.44D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.08240326D-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: 0.54312 0.45688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64819 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 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0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A62 2.13462 0.00000 -0.00000 0.00000 0.00000 2.13462 A63 2.11792 -0.00000 -0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 -0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 0.00000 2.15753 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 0.00000 2.07697 A72 2.10571 0.00000 -0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 0.00000 -0.00000 0.00000 2.10048 A82 2.09099 0.00000 -0.00000 0.00000 -0.00000 2.09099 A83 2.09171 0.00000 -0.00000 0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 A85 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 -0.00000 -0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 0.00000 -0.00000 0.00000 0.00000 -0.00613 D4 3.12660 0.00000 -0.00000 0.00000 -0.00000 3.12660 D5 -2.90007 -0.00000 -0.00000 0.00000 -0.00000 -2.90007 D6 -0.82120 0.00000 -0.00000 0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 -0.00000 0.00000 -0.00000 1.30089 D8 3.02895 0.00000 0.00000 -0.00000 0.00000 3.02895 D9 0.01403 0.00000 0.00000 -0.00000 0.00000 0.01403 D10 -1.01989 0.00000 0.00000 -0.00000 0.00000 -1.01989 D11 1.05744 0.00000 0.00000 -0.00000 0.00000 1.05744 D12 3.12681 0.00000 0.00000 -0.00000 0.00000 3.12681 D13 1.96644 0.00000 0.00001 -0.00001 0.00000 1.96644 D14 -2.23941 0.00000 0.00001 -0.00001 0.00000 -2.23941 D15 -0.17004 0.00000 0.00001 -0.00001 0.00000 -0.17004 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 0.00000 -0.00000 0.00000 0.00000 3.12892 D18 -3.01906 -0.00000 -0.00000 0.00000 -0.00000 -3.01906 D19 0.12971 0.00000 -0.00000 0.00000 -0.00000 0.12971 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D22 -0.00054 0.00000 -0.00000 0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 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1.25788 0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 0.00000 0.00000 -0.00000 -0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 -0.00000 -0.00000 -2.91251 D47 1.25941 -0.00000 0.00000 -0.00000 -0.00000 1.25941 D48 -3.04262 0.00000 0.00000 -0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 -0.00000 0.00000 0.10023 D50 1.18225 0.00000 0.00000 -0.00000 0.00000 1.18225 D51 -1.95809 0.00000 0.00000 -0.00000 0.00000 -1.95809 D52 -0.93656 -0.00000 0.00000 -0.00000 0.00000 -0.93656 D53 2.20628 -0.00000 0.00000 -0.00000 0.00000 2.20628 D54 1.10613 0.00000 -0.00000 0.00000 0.00000 1.10613 D55 -0.99501 0.00000 -0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 0.00000 -0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 -0.00000 -0.00000 0.00000 0.00000 -1.06298 D58 3.11906 -0.00000 -0.00000 0.00000 0.00000 3.11906 D59 1.02673 -0.00000 -0.00000 0.00000 0.00000 1.02673 D60 -3.12884 0.00000 -0.00000 0.00000 0.00000 -3.12884 D61 1.05321 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-0.00000 0.00000 0.00300 D80 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13889 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95705 0.00000 0.00002 0.00000 0.00003 -2.95702 D90 0.18462 0.00000 0.00002 0.00000 0.00003 0.18464 D91 0.19271 0.00000 0.00002 0.00000 0.00003 0.19274 D92 -2.94881 0.00000 0.00002 0.00000 0.00003 -2.94879 D93 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12056 0.00000 0.00000 0.00000 0.00000 -3.12056 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 0.00000 -0.00000 0.00000 -0.00000 3.12435 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? 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=-2.094424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550698 2.613055 2 9 0 -3.555455 -0.924260 1.740462 3 9 0 -6.938802 -0.986727 -1.491117 4 8 0 -0.783507 0.306797 -1.221882 5 7 0 -2.203778 2.004656 0.784460 6 7 0 1.569203 -1.036956 0.238671 7 7 0 -1.994671 2.742596 -0.325345 8 7 0 -3.829716 3.466302 0.764780 9 7 0 8.696817 0.780420 -1.731132 10 6 0 -1.506663 -0.179502 -0.116721 11 6 0 -0.867568 -1.537870 0.290954 12 6 0 -1.387730 0.834069 1.046888 13 6 0 -2.976277 -0.397518 -0.489787 14 6 0 -0.783456 -2.491140 -0.903793 15 6 0 0.498719 -1.349541 0.899597 16 6 0 -3.934628 -0.764323 0.453206 17 6 0 -3.420331 -0.237613 -1.803042 18 6 0 2.669096 -0.932660 1.066654 19 6 0 -5.270064 -0.968421 0.153003 20 6 0 -4.752103 -0.433395 -2.158056 21 6 0 -3.306595 2.438599 1.412911 22 6 0 2.416191 -1.173736 2.389667 23 6 0 -5.651867 -0.795529 -1.168820 24 6 0 3.973882 -0.574160 0.479472 25 6 0 -2.993497 3.608016 -0.292624 26 6 0 5.158072 -0.666471 1.223107 27 6 0 4.034241 -0.131912 -0.848373 28 6 0 6.375326 -0.316933 0.660559 29 6 0 5.247051 0.218635 -1.422294 30 6 0 6.420955 0.127799 -0.666378 31 6 0 7.681615 0.489286 -1.256084 32 1 0 -1.519500 -1.969436 1.057615 33 1 0 -0.343397 1.144279 1.131709 34 1 0 -1.718774 0.407374 1.993555 35 1 0 -0.125091 -2.073259 -1.666086 36 1 0 -1.773500 -2.650984 -1.336788 37 1 0 -0.383538 -3.455393 -0.583192 38 1 0 -1.026494 1.241675 -1.341745 39 1 0 -2.695116 0.039226 -2.559147 40 1 0 -5.980298 -1.248876 0.920536 41 1 0 -5.093708 -0.310277 -3.178583 42 1 0 -3.674645 1.985552 2.322992 43 1 0 3.095483 -1.143383 3.228638 44 1 0 -3.115063 4.364788 -1.054207 45 1 0 5.135349 -1.025101 2.246347 46 1 0 3.117367 -0.064674 -1.421859 47 1 0 7.289546 -0.391566 1.238401 48 1 0 5.290708 0.563062 -2.449407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740719 4.679107 0.000000 4 O 4.531302 4.239656 6.295503 0.000000 5 N 4.975471 3.364450 6.045418 2.987525 0.000000 6 N 2.561247 5.341367 8.682214 3.078008 4.876953 7 N 5.885808 4.488813 6.301691 2.864230 1.349055 8 N 7.044986 4.506020 5.880898 4.817540 2.186429 9 N 9.345259 12.848194 15.736995 9.505798 11.253884 10 C 3.802592 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351332 2.387160 3.818179 12 C 3.569782 2.876073 6.369550 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138983 6.363686 2.815960 5.007963 15 C 1.744572 4.162241 7.820733 2.981314 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282196 17 C 6.219565 3.611948 3.610832 2.754446 3.633584 18 C 2.535022 6.260921 9.942677 4.323670 5.696697 19 C 6.536528 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593087 21 C 5.820159 3.387926 5.775740 4.225245 1.341441 22 C 1.715290 6.012010 10.129726 5.047111 5.832921 23 C 7.480431 3.588236 1.340386 4.991880 4.852387 24 C 3.981068 7.642224 11.096851 5.128687 6.701252 25 C 7.009110 4.999077 6.173612 4.079905 2.086752 26 C 4.698521 8.732679 12.401772 6.498276 7.843734 27 C 4.972869 8.058125 11.025040 4.852079 6.792933 28 C 6.073786 10.007770 13.503494 7.428426 8.888540 29 C 6.290298 9.423022 12.245515 6.034531 7.973360 30 C 6.755976 10.316417 13.431510 7.228063 8.945028 31 C 8.189677 11.715338 14.696614 8.467158 10.206917 32 H 2.789424 2.388260 6.068821 3.304396 4.041813 33 H 3.266489 3.868689 7.410788 2.536625 2.078905 34 H 3.217345 2.282697 6.429242 3.350206 2.061176 35 H 4.400414 4.969122 6.902016 2.509082 5.191869 36 H 4.818655 3.953026 5.428988 3.121178 5.134180 37 H 3.891856 4.676223 7.063294 3.836922 5.915731 38 H 5.159606 4.537282 6.320086 0.973348 2.547329 39 H 6.418898 4.489447 4.494679 2.348216 3.909480 40 H 6.953981 2.580216 2.608357 5.832385 4.986591 41 H 8.325984 5.190396 2.590270 4.773604 5.423681 42 H 5.677664 2.969941 5.834089 4.872682 2.128590 43 H 2.451439 6.818920 11.089974 6.079204 6.630710 44 H 7.964982 5.998179 6.591706 4.683114 3.127517 45 H 4.424201 8.706100 12.639432 6.988235 8.073371 46 H 4.904722 7.434092 10.098590 3.923621 6.120829 47 H 6.774718 10.869677 14.500013 8.468464 9.801589 48 H 7.116435 9.900593 12.364509 6.202304 8.288752 6 7 8 9 10 6 N 0.000000 7 N 5.225354 0.000000 8 N 7.050139 2.253778 0.000000 9 N 7.614845 10.960578 13.052110 0.000000 10 C 3.212863 2.969904 4.411973 10.374911 0.000000 11 C 2.488273 4.469068 5.834430 10.046928 1.555573 12 C 3.591296 2.427731 3.601601 10.460323 1.547726 13 C 4.647680 3.294071 4.151073 11.797864 1.531821 14 C 2.992470 5.403113 6.896010 10.062960 2.546799 15 C 1.296329 4.946014 6.476563 8.869401 2.534453 16 C 5.514754 4.082653 4.243380 12.911660 2.561610 17 C 5.450045 3.619079 4.525516 12.160051 2.551310 18 C 1.380651 6.098843 7.853443 6.862628 4.405064 19 C 6.840147 4.972792 4.702727 14.201485 3.854650 20 C 6.787304 4.587938 4.959980 13.510332 3.842446 21 C 6.101782 2.198885 1.322838 12.518645 3.526185 22 C 2.315790 6.493431 7.948683 7.761829 4.760175 23 C 7.360922 5.157990 5.022176 14.445917 4.320777 24 C 2.460619 6.875479 8.792205 5.387743 5.526986 25 C 6.532708 1.321998 1.355525 12.113135 4.072703 26 C 3.739834 8.073486 9.903041 4.831536 6.815495 27 C 2.842038 6.699562 8.797229 4.832310 5.589204 28 C 4.878036 8.966023 10.884237 3.509087 7.921414 29 C 4.226331 7.747013 9.885258 3.508827 6.890260 30 C 5.071021 8.819082 10.875204 2.595990 7.952589 31 C 6.474974 9.978686 12.060566 1.158044 9.282773 32 H 3.328705 4.933722 5.913552 10.941296 2.140817 33 H 3.035350 2.721089 4.204860 9.489664 2.159667 34 H 3.997062 3.302526 3.914461 11.067836 2.200609 35 H 2.751846 5.337169 7.093666 9.272205 2.809909 36 H 4.032471 5.492051 6.787179 11.025315 2.769113 37 H 3.215197 6.409157 7.848760 10.085273 3.494348 38 H 3.798357 2.055042 4.152646 9.742030 1.936747 39 H 5.212521 3.576129 4.907205 11.446008 2.725015 40 H 7.583193 5.776616 5.184802 15.052146 4.715175 41 H 7.523302 5.202406 5.604493 13.909109 4.717944 42 H 6.401398 3.226317 2.155155 13.074453 3.916606 43 H 3.358685 7.324022 8.676300 7.724978 5.770637 44 H 7.265860 2.101910 2.150981 12.362298 4.910845 45 H 4.092469 8.464415 10.136081 5.635982 7.100385 46 H 2.469717 5.934310 8.093896 5.651557 4.806061 47 H 5.842800 9.922951 11.779026 3.488852 8.902507 48 H 4.861627 7.895489 10.096630 3.487799 7.224755 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548533 3.660884 1.395490 3.583315 4.888721 18 C 3.670965 4.424880 5.880402 4.269852 2.216356 19 C 4.441314 4.372701 2.449605 4.854394 5.829366 20 C 4.723042 4.816341 2.436794 4.643022 6.144892 21 C 4.797911 2.527950 3.431171 6.002973 5.393877 22 C 3.914111 4.506013 6.162182 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162050 6.512679 24 C 4.940031 5.572428 7.019642 5.312296 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180157 26 C 6.159268 6.717902 8.317090 6.569237 4.720256 27 C 5.225181 5.824338 7.024707 5.364628 4.127704 28 C 7.354373 7.857423 9.422434 7.643463 5.971426 29 C 6.588557 7.106050 8.298936 6.631646 5.513348 30 C 7.537473 8.025563 9.413560 7.669337 6.301403 31 C 8.921391 9.363524 10.722141 8.981340 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897612 4.203669 3.033277 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162246 4.697344 4.010189 1.092017 2.722435 38 H 3.227512 2.449939 2.685971 3.766268 3.750238 39 H 3.735002 3.917209 2.133553 3.577345 4.908377 40 H 5.159448 5.044433 3.426071 5.646111 6.479833 41 H 5.604011 5.735713 3.423558 5.339393 6.999062 42 H 4.942000 2.860827 3.752128 6.229918 5.528640 43 H 4.948877 5.363726 7.158860 5.825770 3.494298 44 H 6.457713 4.456933 4.797644 7.243119 7.037778 45 H 6.334154 6.888090 8.583634 6.863301 4.839146 46 H 4.580801 5.215204 6.173495 4.623045 3.727916 47 H 8.291573 8.765500 10.410274 8.612233 6.866428 48 H 7.060301 7.543147 8.550197 6.972269 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383896 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402083 4.185380 6.869802 4.129209 4.805169 22 C 6.652097 7.247077 1.368373 8.007704 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745806 1.475049 9.258107 9.116972 25 C 4.534240 4.153602 7.384467 5.130801 4.785972 26 C 9.125761 9.106618 2.508054 10.487245 10.473689 27 C 8.099193 7.516197 2.484380 9.395349 8.888533 28 C 10.321739 10.101015 3.778911 11.674637 11.479452 29 C 9.422682 8.687729 3.763800 10.700484 10.047366 30 C 10.454063 9.913447 4.266663 11.770853 11.286154 31 C 11.808061 11.139154 5.704593 13.109402 12.500490 32 H 2.765945 3.846522 4.315012 3.985860 4.811412 33 H 4.123113 4.471008 3.659649 5.449166 5.722613 34 H 2.942033 4.210161 4.680625 4.229905 5.209976 35 H 4.551624 3.774514 4.071403 5.567809 4.933602 36 H 3.381426 2.958683 5.335338 4.156495 3.803191 37 H 4.574518 4.589581 4.290076 5.532191 5.540490 38 H 3.962716 2.851586 4.917876 5.012652 4.165620 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335491 4.693751 7.094885 3.997520 5.204999 43 H 7.567640 8.282153 2.213682 8.914736 9.544903 44 H 5.408489 4.672904 8.125116 5.877457 5.188539 45 H 9.249208 9.498282 2.735439 10.614044 10.840231 46 H 7.330485 6.551084 2.673395 8.581721 7.912427 47 H 11.257778 11.134431 4.655194 12.619614 12.511554 48 H 9.761861 8.771606 4.633866 10.983983 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756598 8.826065 0.000000 24 C 7.934316 2.536679 9.768362 0.000000 25 C 2.091511 7.702244 5.217840 8.162787 0.000000 26 C 9.018209 3.022598 11.072161 1.401364 9.328278 27 C 8.099927 3.766748 9.714101 1.400856 7.980290 28 C 10.094483 4.404393 12.174935 2.421960 10.202383 29 C 9.280705 4.948082 10.948935 2.422023 8.981686 30 C 10.212173 5.203032 12.118498 2.791753 10.044078 31 C 11.474499 6.616784 13.395525 4.229699 11.163008 32 H 4.769772 4.230504 4.838546 5.697218 5.924845 33 H 3.245748 3.817195 6.102060 4.692265 3.888670 34 H 2.642763 4.444631 5.188141 5.971783 4.134688 35 H 6.321318 4.869948 5.694305 4.863363 6.510840 36 H 5.984570 5.798469 4.302633 6.375295 6.461714 37 H 6.875161 4.677856 5.930693 5.330841 7.535785 38 H 3.770891 5.622252 5.057092 5.622974 3.251050 39 H 4.680614 7.217167 3.372270 7.354249 4.238209 40 H 4.581331 8.524378 2.163054 9.986765 5.829420 41 H 5.641978 9.388800 2.141532 9.781216 5.300251 42 H 1.081185 6.861765 4.882271 8.273491 3.152428 43 H 7.557385 1.079922 9.796672 2.941686 8.488272 44 H 3.135850 8.551624 5.751294 8.774880 1.080504 45 H 9.162875 2.726987 11.317248 2.161991 9.694859 46 H 7.454502 4.031055 8.803274 2.146684 7.218482 47 H 10.968979 5.068214 13.169589 3.406310 11.139196 48 H 9.609827 5.890328 11.100703 3.406705 9.085787 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805518 6.152506 8.075686 7.531522 8.391744 33 H 5.792524 4.971228 6.891906 6.215534 7.072681 34 H 7.002696 6.439299 8.235044 7.760565 8.567881 35 H 6.183713 4.662352 7.124141 5.845693 6.978165 36 H 7.651016 6.349341 8.708648 7.584863 8.678719 37 H 6.461443 5.534674 7.555070 6.775404 7.690728 38 H 6.961921 5.266991 7.824667 6.356922 7.560511 39 H 8.745057 6.945522 9.631525 8.025125 9.310916 40 H 11.157690 10.230721 12.393448 11.562690 12.577941 41 H 11.162471 9.422375 12.094536 10.502171 11.793665 42 H 9.287619 8.600473 10.443516 9.835945 10.691525 43 H 2.916140 4.304226 4.246813 5.302406 5.276913 44 H 9.947084 8.448386 10.720374 9.340825 10.442132 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398297 3.329254 0.000000 34 H 9.946566 2.562210 1.782545 0.000000 35 H 8.226749 3.061651 4.269411 4.699611 0.000000 36 H 9.963283 2.502437 4.747915 4.521917 1.777485 37 H 9.003331 2.488117 4.909122 4.831506 1.774753 38 H 8.740971 4.038715 2.567894 3.507069 3.450581 39 H 10.467906 4.300903 4.513773 4.670747 3.444587 40 H 13.942982 4.520699 6.127515 4.696288 6.453966 41 H 12.943886 5.785598 6.577219 6.217412 5.484789 42 H 12.000551 4.678435 3.636496 2.534680 6.707162 43 H 6.618984 5.166602 4.632106 5.206472 5.932546 44 H 11.472947 6.864984 4.778288 5.186482 7.124800 45 H 4.587358 6.825824 5.997107 7.006775 6.639127 46 H 4.600730 5.592535 4.467569 5.939373 3.821988 47 H 2.674336 8.951070 7.786657 9.075153 8.138857 48 H 2.673181 8.067942 6.701146 8.300421 6.074097 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095281 4.632510 2.390032 0.000000 40 H 4.975799 6.201100 5.988400 4.955788 0.000000 41 H 4.460370 6.230049 4.724909 2.501819 4.297649 42 H 6.205305 6.991507 4.582178 5.346302 4.212415 43 H 6.842731 5.655000 6.600575 8.272126 9.365269 44 H 7.148475 8.296885 3.768108 4.599096 6.604726 45 H 7.950758 6.661136 7.482044 9.248878 11.196672 46 H 5.533246 4.945369 4.345635 5.923612 9.468720 47 H 9.688930 8.460583 8.858958 10.691138 13.301308 48 H 7.840347 7.199153 6.449377 8.003738 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127961 0.000000 43 H 10.431175 7.512993 0.000000 44 H 5.503112 4.168857 9.340963 0.000000 45 H 11.600623 9.310526 2.267144 10.392972 0.000000 46 H 8.400485 8.022391 4.774015 7.654965 4.295394 47 H 13.147675 11.271225 4.702812 11.667684 2.461277 48 H 10.446555 10.255575 6.322275 9.330418 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731462392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 -0.000003166 -0.000002071 2 9 0.000000489 -0.000002424 -0.000000182 3 9 -0.000000349 0.000001279 0.000000602 4 8 -0.000000332 0.000001475 0.000000683 5 7 -0.000000017 -0.000001109 0.000003026 6 7 -0.000000002 -0.000000183 -0.000001552 7 7 -0.000000281 0.000000186 0.000004106 8 7 -0.000000189 -0.000001189 0.000005313 9 7 -0.000000530 0.000002760 -0.000001063 10 6 -0.000000075 0.000000002 0.000000297 11 6 0.000000200 -0.000000380 -0.000001539 12 6 0.000000187 -0.000001354 0.000001482 13 6 -0.000000200 0.000000319 0.000000310 14 6 -0.000000038 0.000000994 -0.000002755 15 6 0.000000335 -0.000001102 -0.000001645 16 6 0.000000264 -0.000000855 0.000000086 17 6 -0.000000357 0.000001913 0.000000771 18 6 0.000000354 -0.000001131 -0.000001676 19 6 0.000000135 -0.000000608 0.000000258 20 6 -0.000000498 0.000002266 0.000000723 21 6 0.000000352 -0.000002148 0.000003923 22 6 0.000000674 -0.000002792 -0.000001828 23 6 -0.000000219 0.000000986 0.000000525 24 6 0.000000199 -0.000000320 -0.000001595 25 6 -0.000000253 0.000000086 0.000005156 26 6 0.000000368 -0.000001105 -0.000001984 27 6 -0.000000194 0.000001309 -0.000001092 28 6 0.000000164 -0.000000314 -0.000001907 29 6 -0.000000264 0.000002087 -0.000000879 30 6 -0.000000126 0.000001307 -0.000001377 31 6 -0.000000439 0.000002047 -0.000001155 32 1 0.000000409 -0.000001425 -0.000001925 33 1 0.000000159 -0.000001433 0.000001593 34 1 0.000000473 -0.000002582 0.000000998 35 1 -0.000000259 0.000002004 -0.000002394 36 1 -0.000000123 0.000001477 -0.000002701 37 1 0.000000112 0.000000664 -0.000004033 38 1 -0.000000399 0.000001522 0.000001863 39 1 -0.000000656 0.000002901 0.000000830 40 1 0.000000309 -0.000001602 0.000000063 41 1 -0.000000777 0.000003489 0.000000970 42 1 0.000000386 -0.000003130 0.000003432 43 1 0.000000888 -0.000003737 -0.000002047 44 1 -0.000000612 0.000001055 0.000006211 45 1 0.000000632 -0.000002359 -0.000002393 46 1 -0.000000353 0.000001935 -0.000000758 47 1 0.000000329 -0.000000967 -0.000002159 48 1 -0.000000654 0.000003354 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001707 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 0.000000038 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= -3.68D-11 DEPred=-2.09D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.95432754D-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: 0.58480 0.41520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64819 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71733 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 -0.00000 0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 -0.00000 0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11792 0.00000 0.00000 -0.00000 0.00000 2.11792 A64 2.08538 0.00000 0.00000 -0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A72 2.10571 -0.00000 -0.00000 0.00000 0.00000 2.10571 A73 2.07695 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.856557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550702 2.613054 2 9 0 -3.555455 -0.924264 1.740462 3 9 0 -6.938803 -0.986722 -1.491117 4 8 0 -0.783506 0.306797 -1.221881 5 7 0 -2.203777 2.004655 0.784461 6 7 0 1.569203 -1.036957 0.238671 7 7 0 -1.994667 2.742596 -0.325343 8 7 0 -3.829714 3.466302 0.764781 9 7 0 8.696815 0.780424 -1.731133 10 6 0 -1.506663 -0.179502 -0.116720 11 6 0 -0.867568 -1.537871 0.290953 12 6 0 -1.387730 0.834067 1.046890 13 6 0 -2.976277 -0.397518 -0.489787 14 6 0 -0.783456 -2.491140 -0.903794 15 6 0 0.498719 -1.349543 0.899597 16 6 0 -3.934628 -0.764324 0.453206 17 6 0 -3.420331 -0.237610 -1.803041 18 6 0 2.669096 -0.932662 1.066653 19 6 0 -5.270064 -0.968421 0.153003 20 6 0 -4.752104 -0.433390 -2.158055 21 6 0 -3.306595 2.438598 1.412911 22 6 0 2.416191 -1.173739 2.389667 23 6 0 -5.651867 -0.795526 -1.168820 24 6 0 3.973881 -0.574161 0.479471 25 6 0 -2.993494 3.608017 -0.292622 26 6 0 5.158071 -0.666461 1.223110 27 6 0 4.034242 -0.131923 -0.848377 28 6 0 6.375324 -0.316922 0.660561 29 6 0 5.247051 0.218625 -1.422298 30 6 0 6.420954 0.127800 -0.666379 31 6 0 7.681614 0.489288 -1.256084 32 1 0 -1.519501 -1.969438 1.057614 33 1 0 -0.343397 1.144277 1.131712 34 1 0 -1.718775 0.407372 1.993556 35 1 0 -0.125092 -2.073259 -1.666087 36 1 0 -1.773501 -2.650983 -1.336790 37 1 0 -0.383540 -3.455393 -0.583194 38 1 0 -1.026492 1.241675 -1.341743 39 1 0 -2.695116 0.039230 -2.559146 40 1 0 -5.980298 -1.248877 0.920535 41 1 0 -5.093709 -0.310270 -3.178582 42 1 0 -3.674646 1.985549 2.322991 43 1 0 3.095483 -1.143389 3.228638 44 1 0 -3.115058 4.364789 -1.054204 45 1 0 5.135347 -1.025082 2.246353 46 1 0 3.117369 -0.064693 -1.421865 47 1 0 7.289543 -0.391547 1.238406 48 1 0 5.290709 0.563044 -2.449413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531302 4.239657 6.295503 0.000000 5 N 4.975472 3.364452 6.045417 2.987524 0.000000 6 N 2.561247 5.341366 8.682215 3.078007 4.876952 7 N 5.885808 4.488816 6.301692 2.864229 1.349055 8 N 7.044987 4.506022 5.880895 4.817539 2.186429 9 N 9.345259 12.848193 15.736994 9.505796 11.253882 10 C 3.802593 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351333 2.387160 3.818179 12 C 3.569783 2.876074 6.369550 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138981 6.363687 2.815960 5.007962 15 C 1.744572 4.162240 7.820734 2.981314 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282197 17 C 6.219566 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260921 9.942678 4.323669 5.696696 19 C 6.536528 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593086 21 C 5.820161 3.387929 5.775737 4.225244 1.341441 22 C 1.715290 6.012010 10.129727 5.047111 5.832921 23 C 7.480432 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642223 11.096851 5.128686 6.701251 25 C 7.009111 4.999080 6.173612 4.079904 2.086752 26 C 4.698521 8.732677 12.401772 6.498273 7.843728 27 C 4.972869 8.058126 11.025040 4.852080 6.792937 28 C 6.073786 10.007768 13.503493 7.428423 8.888534 29 C 6.290298 9.423023 12.245515 6.034531 7.973363 30 C 6.755976 10.316417 13.431510 7.228061 8.945026 31 C 8.189677 11.715337 14.696613 8.467156 10.206914 32 H 2.789424 2.388259 6.068822 3.304396 4.041813 33 H 3.266489 3.868689 7.410787 2.536625 2.078904 34 H 3.217347 2.282697 6.429241 3.350206 2.061176 35 H 4.400413 4.969121 6.902017 2.509082 5.191868 36 H 4.818655 3.953024 5.428990 3.121178 5.134180 37 H 3.891855 4.676221 7.063295 3.836922 5.915731 38 H 5.159606 4.537282 6.320087 0.973348 2.547328 39 H 6.418899 4.489447 4.494680 2.348217 3.909478 40 H 6.953981 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423680 42 H 5.677667 2.969943 5.834084 4.872681 2.128590 43 H 2.451439 6.818920 11.089974 6.079204 6.630711 44 H 7.964983 5.998182 6.591707 4.683113 3.127517 45 H 4.424201 8.706098 12.639433 6.988232 8.073362 46 H 4.904723 7.434094 10.098590 3.923624 6.120838 47 H 6.774718 10.869675 14.500013 8.468461 9.801580 48 H 7.116435 9.900594 12.364508 6.202305 8.288757 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614845 10.960573 13.052106 0.000000 10 C 3.212862 2.969904 4.411972 10.374910 0.000000 11 C 2.488273 4.469068 5.834429 10.046928 1.555572 12 C 3.591295 2.427730 3.601601 10.460322 1.547726 13 C 4.647679 3.294073 4.151072 11.797863 1.531821 14 C 2.992470 5.403113 6.896009 10.062960 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514753 4.082655 4.243381 12.911659 2.561610 17 C 5.450045 3.619080 4.525513 12.160049 2.551310 18 C 1.380651 6.098841 7.853442 6.862628 4.405064 19 C 6.840146 4.972794 4.702727 14.201483 3.854650 20 C 6.787305 4.587938 4.959977 13.510330 3.842446 21 C 6.101781 2.198885 1.322839 12.518643 3.526184 22 C 2.315790 6.493429 7.948683 7.761829 4.760175 23 C 7.360922 5.157991 5.022174 14.445916 4.320777 24 C 2.460619 6.875476 8.792204 5.387743 5.526985 25 C 6.532706 1.321998 1.355525 12.113130 4.072702 26 C 3.739834 8.073477 9.903033 4.831536 6.815493 27 C 2.842038 6.699565 8.797233 4.832310 5.589205 28 C 4.878037 8.966014 10.884229 3.509087 7.921412 29 C 4.226331 7.747014 9.885261 3.508827 6.890261 30 C 5.071022 8.819078 10.875201 2.595990 7.952589 31 C 6.474974 9.978682 12.060563 1.158044 9.282772 32 H 3.328705 4.933722 5.913552 10.941296 2.140817 33 H 3.035349 2.721089 4.204860 9.489663 2.159667 34 H 3.997062 3.302526 3.914461 11.067836 2.200609 35 H 2.751846 5.337168 7.093665 9.272204 2.809910 36 H 4.032471 5.492052 6.787178 11.025315 2.769113 37 H 3.215198 6.409157 7.848759 10.085274 3.494348 38 H 3.798355 2.055041 4.152645 9.742026 1.936747 39 H 5.212521 3.576128 4.907201 11.446007 2.725015 40 H 7.583193 5.776619 5.184803 15.052145 4.715175 41 H 7.523303 5.202406 5.604488 13.909108 4.717944 42 H 6.401398 3.226317 2.155155 13.074453 3.916605 43 H 3.358685 7.324021 8.676301 7.724979 5.770637 44 H 7.265858 2.101910 2.150981 12.362291 4.910845 45 H 4.092471 8.464403 10.136070 5.635982 7.100382 46 H 2.469715 5.934319 8.093906 5.651557 4.806064 47 H 5.842801 9.922939 11.779016 3.488852 8.902504 48 H 4.861626 7.895494 10.096637 3.487799 7.224756 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548534 3.660883 1.395490 3.583316 4.888722 18 C 3.670965 4.424880 5.880402 4.269852 2.216356 19 C 4.441314 4.372701 2.449605 4.854394 5.829366 20 C 4.723043 4.816340 2.436794 4.643024 6.144893 21 C 4.797911 2.527950 3.431169 6.002972 5.393877 22 C 3.914111 4.506013 6.162182 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162051 6.512679 24 C 4.940031 5.572427 7.019642 5.312296 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180156 26 C 6.159269 6.717898 8.317089 6.569240 4.720257 27 C 5.225180 5.824341 7.024707 5.364624 4.127703 28 C 7.354374 7.857419 9.422433 7.643466 5.971426 29 C 6.588557 7.106052 8.298936 6.631644 5.513348 30 C 7.537473 8.025562 9.413559 7.669337 6.301404 31 C 8.921391 9.363523 10.722140 8.981340 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033278 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697344 4.010189 1.092017 2.722436 38 H 3.227512 2.449939 2.685972 3.766269 3.750237 39 H 3.735003 3.917208 2.133553 3.577347 4.908378 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604012 5.735713 3.423558 5.339395 6.999063 42 H 4.941999 2.860827 3.752126 6.229917 5.528640 43 H 4.948877 5.363726 7.158860 5.825770 3.494298 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334156 6.888083 8.583633 6.863307 4.839148 46 H 4.580799 5.215212 6.173497 4.623038 3.727915 47 H 8.291574 8.765494 10.410272 8.612238 6.866429 48 H 7.060300 7.543152 8.550198 6.972264 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402083 4.185376 6.869802 4.129208 4.805165 22 C 6.652097 7.247077 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745806 1.475049 9.258107 9.116972 25 C 4.534242 4.153601 7.384465 5.130802 4.785971 26 C 9.125760 9.106618 2.508054 10.487245 10.473689 27 C 8.099193 7.516197 2.484380 9.395350 8.888532 28 C 10.321738 10.101014 3.778911 11.674636 11.479452 29 C 9.422682 8.687729 3.763800 10.700484 10.047366 30 C 10.454062 9.913446 4.266663 11.770853 11.286153 31 C 11.808060 11.139153 5.704593 13.109401 12.500489 32 H 2.765944 3.846523 4.315012 3.985860 4.811413 33 H 4.123113 4.471008 3.659648 5.449166 5.722612 34 H 2.942032 4.210160 4.680625 4.229905 5.209975 35 H 4.551624 3.774516 4.071402 5.567809 4.933604 36 H 3.381425 2.958684 5.335338 4.156495 3.803192 37 H 4.574517 4.589582 4.290076 5.532191 5.540491 38 H 3.962717 2.851587 4.917874 5.012653 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335489 4.693747 7.094886 3.997517 5.204993 43 H 7.567640 8.282154 2.213682 8.914736 9.544903 44 H 5.408492 4.672903 8.125113 5.877460 5.188539 45 H 9.249207 9.498281 2.735439 10.614043 10.840231 46 H 7.330486 6.551085 2.673395 8.581722 7.912428 47 H 11.257776 11.134429 4.655195 12.619612 12.511553 48 H 9.761862 8.771606 4.633866 10.983983 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756595 8.826066 0.000000 24 C 7.934316 2.536679 9.768362 0.000000 25 C 2.091511 7.702243 5.217841 8.162784 0.000000 26 C 9.018203 3.022597 11.072161 1.401364 9.328269 27 C 8.099931 3.766749 9.714101 1.400856 7.980293 28 C 10.094478 4.404393 12.174934 2.421960 10.202374 29 C 9.280709 4.948083 10.948935 2.422023 8.981688 30 C 10.212171 5.203032 12.118497 2.791753 10.044074 31 C 11.474497 6.616785 13.395524 4.229699 11.163003 32 H 4.769772 4.230504 4.838547 5.697218 5.924845 33 H 3.245748 3.817195 6.102060 4.692264 3.888670 34 H 2.642764 4.444633 5.188140 5.971783 4.134688 35 H 6.321317 4.869948 5.694306 4.863362 6.510839 36 H 5.984569 5.798469 4.302634 6.375295 6.461714 37 H 6.875160 4.677856 5.930694 5.330842 7.535785 38 H 3.770890 5.622251 5.057093 5.622972 3.251049 39 H 4.680610 7.217167 3.372270 7.354248 4.238206 40 H 4.581331 8.524378 2.163054 9.986765 5.829423 41 H 5.641973 9.388800 2.141532 9.781216 5.300249 42 H 1.081185 6.861767 4.882267 8.273491 3.152428 43 H 7.557387 1.079922 9.796672 2.941686 8.488272 44 H 3.135850 8.551623 5.751295 8.774876 1.080504 45 H 9.162865 2.726986 11.317248 2.161991 9.694847 46 H 7.454511 4.031056 8.803275 2.146684 7.218492 47 H 10.968971 5.068214 13.169588 3.406310 11.139183 48 H 9.609833 5.890329 11.100703 3.406705 9.085792 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805520 6.152505 8.075687 7.531521 8.391744 33 H 5.792519 4.971233 6.891901 6.215538 7.072680 34 H 7.002693 6.439303 8.235042 7.760568 8.567882 35 H 6.183716 4.662348 7.124143 5.845689 6.978165 36 H 7.651019 6.349337 8.708651 7.584860 8.678719 37 H 6.461449 5.534670 7.555076 6.775401 7.690729 38 H 6.961915 5.266992 7.824661 6.356922 7.560508 39 H 8.745056 6.945522 9.631523 8.025124 9.310915 40 H 11.157689 10.230721 12.393447 11.562690 12.577940 41 H 11.162471 9.422375 12.094535 10.502170 11.793665 42 H 9.287615 8.600478 10.443512 9.835949 10.691525 43 H 2.916140 4.304228 4.246813 5.302408 5.276914 44 H 9.947074 8.448389 10.720363 9.340826 10.442126 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398296 3.329253 0.000000 34 H 9.946566 2.562210 1.782545 0.000000 35 H 8.226749 3.061651 4.269411 4.699611 0.000000 36 H 9.963283 2.502437 4.747915 4.521917 1.777485 37 H 9.003332 2.488116 4.909122 4.831506 1.774753 38 H 8.740968 4.038715 2.567894 3.507069 3.450581 39 H 10.467905 4.300904 4.513772 4.670746 3.444589 40 H 13.942981 4.520698 6.127514 4.696287 6.453965 41 H 12.943885 5.785600 6.577218 6.217411 5.484791 42 H 12.000551 4.678435 3.636496 2.534680 6.707161 43 H 6.618985 5.166602 4.632106 5.206474 5.932545 44 H 11.472941 6.864984 4.778287 5.186482 7.124799 45 H 4.587358 6.825827 5.997098 7.006770 6.639132 46 H 4.600729 5.592533 4.467579 5.939380 3.821980 47 H 2.674336 8.951072 7.786650 9.075149 8.138861 48 H 2.673181 8.067940 6.701152 8.300426 6.074092 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095283 4.632512 2.390032 0.000000 40 H 4.975798 6.201099 5.988402 4.955787 0.000000 41 H 4.460372 6.230051 4.724910 2.501819 4.297649 42 H 6.205303 6.991506 4.582177 5.346298 4.212413 43 H 6.842731 5.655000 6.600574 8.272126 9.365269 44 H 7.148475 8.296885 3.768107 4.599094 6.604729 45 H 7.950764 6.661146 7.482037 9.248878 11.196672 46 H 5.533239 4.945359 4.345641 5.923612 9.468721 47 H 9.688935 8.460590 8.858952 10.691136 13.301306 48 H 7.840342 7.199147 6.449380 8.003738 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127955 0.000000 43 H 10.431175 7.512996 0.000000 44 H 5.503110 4.168857 9.340962 0.000000 45 H 11.600624 9.310519 2.267141 10.392958 0.000000 46 H 8.400485 8.022401 4.774017 7.654974 4.295394 47 H 13.147674 11.271219 4.702811 11.667670 2.461277 48 H 10.446554 10.255582 6.322278 9.330423 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731960529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1451 406. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000773 -0.000003133 -0.000002076 2 9 0.000000471 -0.000002406 -0.000000194 3 9 -0.000000371 0.000001268 0.000000593 4 8 -0.000000348 0.000001474 0.000000677 5 7 -0.000000047 -0.000000987 0.000002974 6 7 -0.000000036 -0.000000215 -0.000001581 7 7 -0.000000402 0.000000088 0.000004232 8 7 -0.000000303 -0.000001105 0.000005346 9 7 -0.000000528 0.000002738 -0.000001066 10 6 -0.000000121 0.000000010 0.000000312 11 6 0.000000221 -0.000000404 -0.000001529 12 6 0.000000150 -0.000001307 0.000001506 13 6 -0.000000234 0.000000303 0.000000282 14 6 -0.000000039 0.000001011 -0.000002749 15 6 0.000000322 -0.000001123 -0.000001644 16 6 0.000000338 -0.000000819 0.000000036 17 6 -0.000000299 0.000001908 0.000000863 18 6 0.000000411 -0.000001119 -0.000001650 19 6 0.000000141 -0.000000611 0.000000298 20 6 -0.000000463 0.000002270 0.000000690 21 6 0.000000520 -0.000002310 0.000003944 22 6 0.000000652 -0.000002794 -0.000001834 23 6 -0.000000235 0.000000972 0.000000539 24 6 0.000000222 -0.000000299 -0.000001594 25 6 -0.000000128 0.000000099 0.000005040 26 6 0.000000347 -0.000001159 -0.000001978 27 6 -0.000000210 0.000001352 -0.000001068 28 6 0.000000179 -0.000000371 -0.000001892 29 6 -0.000000325 0.000002141 -0.000000895 30 6 -0.000000157 0.000001290 -0.000001350 31 6 -0.000000356 0.000002090 -0.000001186 32 1 0.000000428 -0.000001422 -0.000001945 33 1 0.000000156 -0.000001453 0.000001596 34 1 0.000000491 -0.000002569 0.000000980 35 1 -0.000000263 0.000001999 -0.000002398 36 1 -0.000000116 0.000001477 -0.000002697 37 1 0.000000116 0.000000660 -0.000004035 38 1 -0.000000399 0.000001492 0.000001859 39 1 -0.000000670 0.000002897 0.000000820 40 1 0.000000298 -0.000001601 0.000000060 41 1 -0.000000783 0.000003480 0.000000962 42 1 0.000000383 -0.000003106 0.000003437 43 1 0.000000891 -0.000003735 -0.000002055 44 1 -0.000000632 0.000001076 0.000006206 45 1 0.000000633 -0.000002403 -0.000002421 46 1 -0.000000363 0.000001975 -0.000000742 47 1 0.000000342 -0.000001013 -0.000002174 48 1 -0.000000656 0.000003395 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001709 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 0.000000053 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= 1.82D-12 DEPred=-5.86D-12 R=-3.11D-01 Trust test=-3.11D-01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.56841561D-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: 0.49404 0.50596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.407846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550702 2.613055 2 9 0 -3.555456 -0.924262 1.740462 3 9 0 -6.938802 -0.986724 -1.491118 4 8 0 -0.783506 0.306797 -1.221881 5 7 0 -2.203777 2.004656 0.784461 6 7 0 1.569203 -1.036956 0.238672 7 7 0 -1.994667 2.742596 -0.325343 8 7 0 -3.829716 3.466301 0.764777 9 7 0 8.696815 0.780424 -1.731134 10 6 0 -1.506663 -0.179502 -0.116720 11 6 0 -0.867568 -1.537870 0.290955 12 6 0 -1.387731 0.834069 1.046890 13 6 0 -2.976277 -0.397518 -0.489787 14 6 0 -0.783457 -2.491141 -0.903791 15 6 0 0.498719 -1.349542 0.899598 16 6 0 -3.934628 -0.764323 0.453206 17 6 0 -3.420330 -0.237611 -1.803041 18 6 0 2.669097 -0.932662 1.066654 19 6 0 -5.270064 -0.968421 0.153003 20 6 0 -4.752103 -0.433392 -2.158056 21 6 0 -3.306597 2.438598 1.412909 22 6 0 2.416192 -1.173740 2.389668 23 6 0 -5.651867 -0.795528 -1.168821 24 6 0 3.973881 -0.574161 0.479471 25 6 0 -2.993494 3.608016 -0.292625 26 6 0 5.158072 -0.666468 1.223107 27 6 0 4.034241 -0.131916 -0.848375 28 6 0 6.375325 -0.316929 0.660558 29 6 0 5.247050 0.218633 -1.422296 30 6 0 6.420953 0.127800 -0.666379 31 6 0 7.681613 0.489289 -1.256085 32 1 0 -1.519501 -1.969436 1.057616 33 1 0 -0.343398 1.144278 1.131712 34 1 0 -1.718776 0.407374 1.993556 35 1 0 -0.125092 -2.073260 -1.666085 36 1 0 -1.773501 -2.650984 -1.336787 37 1 0 -0.383540 -3.455393 -0.583191 38 1 0 -1.026491 1.241675 -1.341743 39 1 0 -2.695115 0.039228 -2.559146 40 1 0 -5.980298 -1.248876 0.920535 41 1 0 -5.093707 -0.310274 -3.178583 42 1 0 -3.674649 1.985550 2.322989 43 1 0 3.095484 -1.143389 3.228638 44 1 0 -3.115058 4.364789 -1.054207 45 1 0 5.135350 -1.025095 2.246348 46 1 0 3.117367 -0.064681 -1.421861 47 1 0 7.289545 -0.391559 1.238401 48 1 0 5.290707 0.563057 -2.449409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531302 4.239656 6.295503 0.000000 5 N 4.975474 3.364451 6.045418 2.987524 0.000000 6 N 2.561247 5.341367 8.682214 3.078006 4.876952 7 N 5.885809 4.488815 6.301693 2.864229 1.349055 8 N 7.044990 4.506021 5.880895 4.817538 2.186429 9 N 9.345259 12.848193 15.736993 9.505795 11.253882 10 C 3.802593 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351333 2.387160 3.818179 12 C 3.569785 2.876074 6.369550 2.406330 1.450887 13 C 4.990080 2.363666 4.129338 2.416664 2.826818 14 C 3.953245 4.138981 6.363686 2.815961 5.007962 15 C 1.744572 4.162240 7.820734 2.981313 4.308988 16 C 5.225165 1.351436 3.585376 3.725961 3.282197 17 C 6.219566 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260922 9.942678 4.323669 5.696698 19 C 6.536529 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352156 4.144160 4.593086 21 C 5.820163 3.387927 5.775736 4.225243 1.341441 22 C 1.715290 6.012011 10.129728 5.047111 5.832923 23 C 7.480433 3.588236 1.340386 4.991880 4.852387 24 C 3.981069 7.642224 11.096851 5.128686 6.701252 25 C 7.009113 4.999079 6.173612 4.079904 2.086752 26 C 4.698521 8.732679 12.401772 6.498274 7.843732 27 C 4.972869 8.058125 11.025039 4.852078 6.792934 28 C 6.073786 10.007770 13.503493 7.428423 8.888538 29 C 6.290298 9.423022 12.245514 6.034529 7.973360 30 C 6.755976 10.316417 13.431509 7.228061 8.945026 31 C 8.189677 11.715338 14.696612 8.467155 10.206914 32 H 2.789424 2.388259 6.068822 3.304396 4.041813 33 H 3.266491 3.868688 7.410787 2.536625 2.078904 34 H 3.217349 2.282697 6.429241 3.350206 2.061176 35 H 4.400413 4.969120 6.902015 2.509083 5.191869 36 H 4.818654 3.953023 5.428988 3.121179 5.134180 37 H 3.891854 4.676221 7.063294 3.836922 5.915731 38 H 5.159607 4.537282 6.320087 0.973348 2.547328 39 H 6.418899 4.489447 4.494680 2.348217 3.909479 40 H 6.953983 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190395 2.590270 4.773604 5.423680 42 H 5.677670 2.969941 5.834083 4.872680 2.128590 43 H 2.451439 6.818921 11.089975 6.079204 6.630713 44 H 7.964984 5.998182 6.591708 4.683113 3.127517 45 H 4.424202 8.706101 12.639433 6.988233 8.073369 46 H 4.904722 7.434092 10.098589 3.923620 6.120831 47 H 6.774718 10.869677 14.500013 8.468462 9.801585 48 H 7.116435 9.900593 12.364507 6.202303 8.288752 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614845 10.960572 13.052106 0.000000 10 C 3.212862 2.969904 4.411971 10.374910 0.000000 11 C 2.488273 4.469068 5.834429 10.046927 1.555573 12 C 3.591296 2.427730 3.601601 10.460322 1.547726 13 C 4.647679 3.294073 4.151071 11.797863 1.531821 14 C 2.992470 5.403114 6.896008 10.062961 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514753 4.082655 4.243379 12.911658 2.561610 17 C 5.450044 3.619081 4.525512 12.160048 2.551309 18 C 1.380651 6.098842 7.853443 6.862628 4.405064 19 C 6.840146 4.972795 4.702726 14.201483 3.854650 20 C 6.787304 4.587940 4.959976 13.510329 3.842446 21 C 6.101781 2.198885 1.322839 12.518643 3.526184 22 C 2.315790 6.493431 7.948686 7.761829 4.760176 23 C 7.360921 5.157992 5.022173 14.445915 4.320777 24 C 2.460619 6.875477 8.792205 5.387743 5.526986 25 C 6.532706 1.321998 1.355526 12.113129 4.072702 26 C 3.739834 8.073481 9.903039 4.831535 6.815495 27 C 2.842038 6.699560 8.797229 4.832310 5.589204 28 C 4.878037 8.966017 10.884234 3.509087 7.921413 29 C 4.226331 7.747010 9.885258 3.508827 6.890260 30 C 5.071022 8.819078 10.875202 2.595990 7.952589 31 C 6.474974 9.978681 12.060563 1.158044 9.282772 32 H 3.328705 4.933722 5.913552 10.941296 2.140817 33 H 3.035349 2.721088 4.204860 9.489664 2.159667 34 H 3.997063 3.302525 3.914461 11.067836 2.200609 35 H 2.751846 5.337169 7.093664 9.272205 2.809910 36 H 4.032471 5.492052 6.787177 11.025315 2.769114 37 H 3.215198 6.409157 7.848758 10.085274 3.494348 38 H 3.798355 2.055042 4.152645 9.742025 1.936747 39 H 5.212520 3.576130 4.907201 11.446005 2.725015 40 H 7.583193 5.776619 5.184802 15.052145 4.715175 41 H 7.523302 5.202407 5.604488 13.909106 4.717944 42 H 6.401398 3.226317 2.155155 13.074454 3.916604 43 H 3.358685 7.324023 8.676304 7.724978 5.770638 44 H 7.265857 2.101910 2.150981 12.362291 4.910844 45 H 4.092470 8.464410 10.136079 5.635982 7.100384 46 H 2.469717 5.934311 8.093898 5.651557 4.806062 47 H 5.842801 9.922945 11.779023 3.488852 8.902506 48 H 4.861627 7.895487 10.096630 3.487799 7.224754 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889384 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548533 3.660883 1.395490 3.583315 4.888721 18 C 3.670965 4.424881 5.880402 4.269852 2.216357 19 C 4.441314 4.372701 2.449605 4.854393 5.829366 20 C 4.723043 4.816340 2.436794 4.643023 6.144892 21 C 4.797910 2.527950 3.431168 6.002971 5.393878 22 C 3.914111 4.506015 6.162183 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162050 6.512679 24 C 4.940031 5.572428 7.019642 5.312296 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180156 26 C 6.159269 6.717901 8.317089 6.569238 4.720256 27 C 5.225181 5.824339 7.024706 5.364627 4.127704 28 C 7.354373 7.857422 9.422434 7.643464 5.971426 29 C 6.588557 7.106050 8.298935 6.631646 5.513348 30 C 7.537473 8.025563 9.413559 7.669338 6.301404 31 C 8.921391 9.363523 10.722139 8.981341 7.721544 32 H 1.095004 2.806620 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897612 4.203669 3.033278 35 H 2.160537 4.172176 3.510135 1.090486 2.737817 36 H 2.170088 4.239850 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227512 2.449939 2.685973 3.766269 3.750237 39 H 3.735003 3.917208 2.133553 3.577346 4.908377 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604011 5.735713 3.423558 5.339393 6.999062 42 H 4.941998 2.860827 3.752125 6.229916 5.528641 43 H 4.948877 5.363728 7.158861 5.825769 3.494298 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334155 6.888089 8.583634 6.863303 4.839147 46 H 4.580800 5.215207 6.173495 4.623043 3.727916 47 H 8.291573 8.765498 10.410273 8.612235 6.866429 48 H 7.060301 7.543148 8.550196 6.972268 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402082 4.185376 6.869803 4.129207 4.805165 22 C 6.652098 7.247078 1.368373 8.007705 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745805 1.475049 9.258107 9.116971 25 C 4.534242 4.153601 7.384466 5.130802 4.785971 26 C 9.125761 9.106617 2.508054 10.487245 10.473689 27 C 8.099192 7.516195 2.484380 9.395349 8.888531 28 C 10.321739 10.101014 3.778911 11.674636 11.479451 29 C 9.422681 8.687727 3.763800 10.700483 10.047364 30 C 10.454062 9.913445 4.266663 11.770853 11.286152 31 C 11.808060 11.139152 5.704593 13.109400 12.500487 32 H 2.765945 3.846522 4.315012 3.985860 4.811413 33 H 4.123113 4.471008 3.659650 5.449166 5.722613 34 H 2.942032 4.210160 4.680627 4.229905 5.209975 35 H 4.551623 3.774514 4.071402 5.567808 4.933602 36 H 3.381425 2.958683 5.335338 4.156494 3.803191 37 H 4.574517 4.589581 4.290075 5.532190 5.540490 38 H 3.962717 2.851587 4.917874 5.012654 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153592 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335488 4.693745 7.094888 3.997516 5.204992 43 H 7.567641 8.282154 2.213682 8.914737 9.544904 44 H 5.408491 4.672904 8.125114 5.877460 5.188540 45 H 9.249208 9.498281 2.735439 10.614044 10.840231 46 H 7.330484 6.551083 2.673395 8.581721 7.912426 47 H 11.257777 11.134429 4.655195 12.619613 12.511553 48 H 9.761860 8.771604 4.633866 10.983981 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756594 8.826066 0.000000 24 C 7.934317 2.536679 9.768362 0.000000 25 C 2.091511 7.702245 5.217841 8.162785 0.000000 26 C 9.018208 3.022598 11.072161 1.401364 9.328274 27 C 8.099928 3.766749 9.714100 1.400856 7.980289 28 C 10.094482 4.404393 12.174934 2.421960 10.202378 29 C 9.280706 4.948083 10.948934 2.422023 8.981684 30 C 10.212172 5.203032 12.118497 2.791753 10.044074 31 C 11.474497 6.616785 13.395524 4.229699 11.163003 32 H 4.769771 4.230504 4.838547 5.697218 5.924845 33 H 3.245748 3.817197 6.102060 4.692265 3.888670 34 H 2.642763 4.444635 5.188141 5.971784 4.134688 35 H 6.321316 4.869948 5.694305 4.863362 6.510839 36 H 5.984568 5.798468 4.302633 6.375295 6.461713 37 H 6.875159 4.677855 5.930693 5.330841 7.535785 38 H 3.770890 5.622252 5.057094 5.622971 3.251049 39 H 4.680610 7.217167 3.372270 7.354247 4.238207 40 H 4.581330 8.524379 2.163054 9.986765 5.829422 41 H 5.641973 9.388800 2.141532 9.781215 5.300250 42 H 1.081185 6.861770 4.882265 8.273493 3.152428 43 H 7.557390 1.079922 9.796673 2.941686 8.488275 44 H 3.135850 8.551625 5.751296 8.774876 1.080504 45 H 9.162873 2.726987 11.317249 2.161991 9.694855 46 H 7.454504 4.031055 8.803273 2.146684 7.218483 47 H 10.968978 5.068214 13.169588 3.406310 11.139190 48 H 9.609827 5.890328 11.100701 3.406705 9.085785 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805519 6.152506 8.075686 7.531521 8.391744 33 H 5.792523 4.971231 6.891905 6.215536 7.072681 34 H 7.002697 6.439301 8.235045 7.760567 8.567882 35 H 6.183714 4.662351 7.124142 5.845692 6.978165 36 H 7.651017 6.349340 8.708649 7.584863 8.678719 37 H 6.461445 5.534673 7.555073 6.775404 7.690729 38 H 6.961917 5.266989 7.824662 6.356919 7.560507 39 H 8.745055 6.945521 9.631523 8.025123 9.310914 40 H 11.157690 10.230720 12.393448 11.562690 12.577940 41 H 11.162470 9.422373 12.094534 10.502169 11.793663 42 H 9.287620 8.600476 10.443517 9.835947 10.691526 43 H 2.916140 4.304227 4.246813 5.302407 5.276914 44 H 9.947079 8.448384 10.720367 9.340821 10.442126 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398297 3.329253 0.000000 34 H 9.946567 2.562210 1.782545 0.000000 35 H 8.226749 3.061651 4.269412 4.699611 0.000000 36 H 9.963283 2.502437 4.747915 4.521917 1.777485 37 H 9.003332 2.488116 4.909122 4.831506 1.774753 38 H 8.740967 4.038715 2.567894 3.507069 3.450581 39 H 10.467904 4.300904 4.513773 4.670746 3.444587 40 H 13.942981 4.520699 6.127514 4.696287 6.453964 41 H 12.943883 5.785600 6.577219 6.217411 5.484789 42 H 12.000552 4.678434 3.636497 2.534680 6.707160 43 H 6.618984 5.166602 4.632109 5.206476 5.932545 44 H 11.472940 6.864984 4.778287 5.186482 7.124799 45 H 4.587358 6.825825 5.997105 7.006776 6.639129 46 H 4.600729 5.592534 4.467573 5.939376 3.821986 47 H 2.674336 8.951071 7.786655 9.075153 8.138858 48 H 2.673181 8.067941 6.701148 8.300423 6.074096 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095283 4.632511 2.390033 0.000000 40 H 4.975797 6.201098 5.988402 4.955787 0.000000 41 H 4.460371 6.230050 4.724910 2.501819 4.297650 42 H 6.205301 6.991505 4.582177 5.346297 4.212411 43 H 6.842731 5.654999 6.600575 8.272126 9.365271 44 H 7.148475 8.296885 3.768107 4.599095 6.604729 45 H 7.950760 6.661139 7.482040 9.248878 11.196673 46 H 5.533244 4.945366 4.345635 5.923610 9.468720 47 H 9.688932 8.460586 8.858954 10.691136 13.301308 48 H 7.840345 7.199152 6.449375 8.003736 11.902739 41 42 43 44 45 41 H 0.000000 42 H 6.127954 0.000000 43 H 10.431176 7.512999 0.000000 44 H 5.503112 4.168857 9.340965 0.000000 45 H 11.600623 9.310528 2.267143 10.392966 0.000000 46 H 8.400484 8.022395 4.774016 7.654965 4.295394 47 H 13.147673 11.271226 4.702812 11.667676 2.461277 48 H 10.446552 10.255577 6.322277 9.330415 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731924611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000747 -0.000003141 -0.000002051 2 9 0.000000482 -0.000002448 -0.000000180 3 9 -0.000000354 0.000001287 0.000000605 4 8 -0.000000351 0.000001479 0.000000662 5 7 -0.000000077 -0.000000966 0.000002908 6 7 0.000000052 -0.000000215 -0.000001557 7 7 -0.000000411 0.000000049 0.000004219 8 7 -0.000000278 -0.000001071 0.000005402 9 7 -0.000000519 0.000002745 -0.000001057 10 6 -0.000000096 -0.000000018 0.000000306 11 6 0.000000206 -0.000000402 -0.000001530 12 6 0.000000148 -0.000001301 0.000001495 13 6 -0.000000210 0.000000299 0.000000286 14 6 -0.000000043 0.000001009 -0.000002753 15 6 0.000000332 -0.000001138 -0.000001639 16 6 0.000000313 -0.000000828 0.000000052 17 6 -0.000000320 0.000001926 0.000000833 18 6 0.000000399 -0.000001096 -0.000001647 19 6 0.000000135 -0.000000630 0.000000294 20 6 -0.000000474 0.000002295 0.000000688 21 6 0.000000529 -0.000002323 0.000003950 22 6 0.000000656 -0.000002773 -0.000001900 23 6 -0.000000248 0.000000973 0.000000534 24 6 0.000000174 -0.000000304 -0.000001601 25 6 -0.000000118 0.000000100 0.000005047 26 6 0.000000355 -0.000001008 -0.000001949 27 6 -0.000000193 0.000001208 -0.000001115 28 6 0.000000127 -0.000000274 -0.000001732 29 6 -0.000000424 0.000001993 -0.000000972 30 6 -0.000000243 0.000001261 -0.000001297 31 6 -0.000000185 0.000002136 -0.000001281 32 1 0.000000424 -0.000001425 -0.000001946 33 1 0.000000164 -0.000001462 0.000001595 34 1 0.000000490 -0.000002584 0.000000993 35 1 -0.000000256 0.000002004 -0.000002396 36 1 -0.000000118 0.000001477 -0.000002700 37 1 0.000000116 0.000000656 -0.000004034 38 1 -0.000000404 0.000001497 0.000001875 39 1 -0.000000664 0.000002911 0.000000814 40 1 0.000000304 -0.000001608 0.000000056 41 1 -0.000000784 0.000003493 0.000000974 42 1 0.000000376 -0.000003098 0.000003438 43 1 0.000000890 -0.000003734 -0.000002056 44 1 -0.000000635 0.000001080 0.000006211 45 1 0.000000619 -0.000002311 -0.000002387 46 1 -0.000000335 0.000001883 -0.000000762 47 1 0.000000336 -0.000000914 -0.000002149 48 1 -0.000000632 0.000003308 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000137 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= 5.23D-11 DEPred=-4.41D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.71602545D-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: 0.22364 0.77636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 -0.00000 0.00000 0.00000 2.64723 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71733 0.00000 0.00000 -0.00000 0.00000 2.71733 A1 1.56113 0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 0.00000 1.89556 A36 1.98878 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0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 -0.00000 -0.00000 -3.12056 D105 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 -0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 0.00000 0.00000 -3.13946 D111 3.12435 -0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 -0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.394416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550702 2.613054 2 9 0 -3.555455 -0.924263 1.740461 3 9 0 -6.938804 -0.986724 -1.491116 4 8 0 -0.783507 0.306797 -1.221883 5 7 0 -2.203777 2.004655 0.784460 6 7 0 1.569203 -1.036957 0.238670 7 7 0 -1.994669 2.742595 -0.325344 8 7 0 -3.829713 3.466304 0.764783 9 7 0 8.696816 0.780424 -1.731131 10 6 0 -1.506664 -0.179502 -0.116721 11 6 0 -0.867568 -1.537871 0.290953 12 6 0 -1.387730 0.834068 1.046888 13 6 0 -2.976278 -0.397518 -0.489787 14 6 0 -0.783456 -2.491140 -0.903794 15 6 0 0.498718 -1.349542 0.899596 16 6 0 -3.934628 -0.764324 0.453206 17 6 0 -3.420332 -0.237611 -1.803042 18 6 0 2.669096 -0.932662 1.066653 19 6 0 -5.270064 -0.968421 0.153003 20 6 0 -4.752105 -0.433392 -2.158055 21 6 0 -3.306593 2.438600 1.412913 22 6 0 2.416190 -1.173740 2.389667 23 6 0 -5.651868 -0.795527 -1.168820 24 6 0 3.973881 -0.574161 0.479471 25 6 0 -2.993494 3.608017 -0.292622 26 6 0 5.158071 -0.666462 1.223110 27 6 0 4.034242 -0.131921 -0.848376 28 6 0 6.375324 -0.316923 0.660562 29 6 0 5.247051 0.218627 -1.422297 30 6 0 6.420954 0.127800 -0.666378 31 6 0 7.681614 0.489289 -1.256083 32 1 0 -1.519501 -1.969438 1.057613 33 1 0 -0.343397 1.144277 1.131710 34 1 0 -1.718774 0.407373 1.993555 35 1 0 -0.125091 -2.073259 -1.666088 36 1 0 -1.773500 -2.650983 -1.336791 37 1 0 -0.383539 -3.455393 -0.583194 38 1 0 -1.026493 1.241675 -1.341745 39 1 0 -2.695117 0.039229 -2.559147 40 1 0 -5.980298 -1.248877 0.920536 41 1 0 -5.093710 -0.310272 -3.178582 42 1 0 -3.674643 1.985552 2.322994 43 1 0 3.095483 -1.143389 3.228638 44 1 0 -3.115059 4.364790 -1.054204 45 1 0 5.135347 -1.025084 2.246352 46 1 0 3.117369 -0.064691 -1.421865 47 1 0 7.289543 -0.391549 1.238407 48 1 0 5.290710 0.563046 -2.449412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740720 4.679107 0.000000 4 O 4.531303 4.239656 6.295503 0.000000 5 N 4.975472 3.364451 6.045418 2.987524 0.000000 6 N 2.561247 5.341366 8.682215 3.078008 4.876952 7 N 5.885808 4.488814 6.301691 2.864229 1.349054 8 N 7.044987 4.506023 5.880900 4.817540 2.186429 9 N 9.345259 12.848192 15.736995 9.505797 11.253882 10 C 3.802593 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351333 2.387160 3.818179 12 C 3.569783 2.876074 6.369550 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138982 6.363688 2.815960 5.007963 15 C 1.744572 4.162239 7.820734 2.981314 4.308988 16 C 5.225163 1.351436 3.585376 3.725960 3.282197 17 C 6.219565 3.611947 3.610832 2.754446 3.633584 18 C 2.535022 6.260920 9.942678 4.323670 5.696696 19 C 6.536527 2.337062 2.342682 4.862683 4.317411 20 C 7.373672 4.107476 2.352156 4.144160 4.593087 21 C 5.820159 3.387930 5.775741 4.225245 1.341441 22 C 1.715290 6.012009 10.129727 5.047112 5.832921 23 C 7.480431 3.588236 1.340386 4.991880 4.852387 24 C 3.981069 7.642223 11.096852 5.128687 6.701251 25 C 7.009111 4.999079 6.173613 4.079905 2.086752 26 C 4.698521 8.732677 12.401773 6.498274 7.843728 27 C 4.972869 8.058125 11.025041 4.852081 6.792937 28 C 6.073786 10.007768 13.503494 7.428424 8.888534 29 C 6.290298 9.423023 12.245516 6.034532 7.973363 30 C 6.755976 10.316416 13.431511 7.228062 8.945026 31 C 8.189677 11.715337 14.696614 8.467157 10.206914 32 H 2.789424 2.388259 6.068822 3.304396 4.041814 33 H 3.266490 3.868688 7.410787 2.536625 2.078904 34 H 3.217346 2.282697 6.429241 3.350206 2.061176 35 H 4.400413 4.969121 6.902018 2.509082 5.191869 36 H 4.818654 3.953025 5.428991 3.121178 5.134181 37 H 3.891855 4.676221 7.063296 3.836922 5.915731 38 H 5.159607 4.537282 6.320086 0.973348 2.547329 39 H 6.418899 4.489447 4.494680 2.348216 3.909479 40 H 6.953980 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190395 2.590270 4.773604 5.423680 42 H 5.677665 2.969945 5.834090 4.872683 2.128590 43 H 2.451439 6.818919 11.089974 6.079205 6.630711 44 H 7.964983 5.998182 6.591708 4.683114 3.127517 45 H 4.424201 8.706097 12.639433 6.988233 8.073363 46 H 4.904723 7.434093 10.098591 3.923624 6.120837 47 H 6.774718 10.869675 14.500014 8.468462 9.801581 48 H 7.116435 9.900594 12.364510 6.202306 8.288757 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050137 2.253778 0.000000 9 N 7.614845 10.960575 13.052105 0.000000 10 C 3.212862 2.969903 4.411973 10.374911 0.000000 11 C 2.488273 4.469068 5.834430 10.046928 1.555573 12 C 3.591295 2.427730 3.601601 10.460322 1.547726 13 C 4.647679 3.294072 4.151075 11.797864 1.531821 14 C 2.992470 5.403113 6.896011 10.062961 2.546799 15 C 1.296329 4.946013 6.476563 8.869402 2.534453 16 C 5.514753 4.082653 4.243383 12.911659 2.561609 17 C 5.450045 3.619079 4.525517 12.160051 2.551309 18 C 1.380652 6.098842 7.853441 6.862628 4.405064 19 C 6.840146 4.972793 4.702730 14.201484 3.854650 20 C 6.787305 4.587938 4.959982 13.510332 3.842446 21 C 6.101780 2.198885 1.322839 12.518641 3.526185 22 C 2.315790 6.493431 7.948683 7.761829 4.760176 23 C 7.360922 5.157990 5.022178 14.445918 4.320777 24 C 2.460619 6.875477 8.792203 5.387743 5.526986 25 C 6.532707 1.321998 1.355526 12.113131 4.072703 26 C 3.739835 8.073479 9.903033 4.831536 6.815494 27 C 2.842038 6.699565 8.797232 4.832310 5.589206 28 C 4.878037 8.966016 10.884229 3.509087 7.921413 29 C 4.226331 7.747015 9.885260 3.508827 6.890261 30 C 5.071022 8.819080 10.875201 2.595990 7.952589 31 C 6.474974 9.978683 12.060562 1.158044 9.282773 32 H 3.328705 4.933722 5.913554 10.941296 2.140817 33 H 3.035348 2.721089 4.204859 9.489663 2.159667 34 H 3.997061 3.302525 3.914460 11.067835 2.200609 35 H 2.751846 5.337168 7.093667 9.272205 2.809910 36 H 4.032471 5.492051 6.787181 11.025315 2.769114 37 H 3.215198 6.409156 7.848761 10.085274 3.494348 38 H 3.798356 2.055042 4.152647 9.742028 1.936747 39 H 5.212521 3.576128 4.907205 11.446009 2.725015 40 H 7.583193 5.776617 5.184806 15.052145 4.715175 41 H 7.523303 5.202405 5.604494 13.909110 4.717944 42 H 6.401397 3.226317 2.155155 13.074450 3.916606 43 H 3.358685 7.324022 8.676300 7.724979 5.770637 44 H 7.265858 2.101910 2.150981 12.362293 4.910845 45 H 4.092471 8.464406 10.136070 5.635982 7.100383 46 H 2.469716 5.934319 8.093905 5.651557 4.806065 47 H 5.842801 9.922942 11.779015 3.488852 8.902505 48 H 4.861627 7.895495 10.096636 3.487799 7.224757 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494030 17 C 3.548533 3.660883 1.395490 3.583316 4.888722 18 C 3.670965 4.424880 5.880402 4.269852 2.216357 19 C 4.441314 4.372701 2.449605 4.854394 5.829366 20 C 4.723043 4.816340 2.436794 4.643024 6.144893 21 C 4.797911 2.527950 3.431172 6.002973 5.393877 22 C 3.914111 4.506013 6.162182 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162051 6.512679 24 C 4.940031 5.572427 7.019642 5.312296 3.585314 25 C 5.598239 3.473840 4.010422 6.515944 6.180156 26 C 6.159269 6.717898 8.317089 6.569240 4.720257 27 C 5.225180 5.824341 7.024708 5.364625 4.127704 28 C 7.354374 7.857419 9.422434 7.643465 5.971427 29 C 6.588557 7.106052 8.298937 6.631644 5.513348 30 C 7.537473 8.025562 9.413560 7.669338 6.301404 31 C 8.921391 9.363523 10.722140 8.981340 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897612 4.203669 3.033277 35 H 2.160537 4.172175 3.510136 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227512 2.449939 2.685972 3.766268 3.750238 39 H 3.735003 3.917208 2.133553 3.577346 4.908378 40 H 5.159448 5.044433 3.426071 5.646111 6.479832 41 H 5.604011 5.735713 3.423558 5.339394 6.999063 42 H 4.942000 2.860827 3.752130 6.229920 5.528640 43 H 4.948877 5.363726 7.158861 5.825770 3.494298 44 H 6.457713 4.456933 4.797646 7.243119 7.037778 45 H 6.334156 6.888084 8.583633 6.863307 4.839148 46 H 4.580800 5.215211 6.173497 4.623039 3.727916 47 H 8.291574 8.765494 10.410273 8.612237 6.866429 48 H 7.060300 7.543151 8.550198 6.972265 6.151181 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767524 0.000000 19 C 1.383896 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402086 4.185380 6.869800 4.129211 4.805169 22 C 6.652097 7.247078 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910839 7.745807 1.475049 9.258107 9.116973 25 C 4.534243 4.153602 7.384465 5.130803 4.785973 26 C 9.125760 9.106618 2.508054 10.487245 10.473689 27 C 8.099193 7.516198 2.484381 9.395350 8.888534 28 C 10.321738 10.101015 3.778911 11.674636 11.479453 29 C 9.422682 8.687730 3.763800 10.700485 10.047367 30 C 10.454063 9.913447 4.266663 11.770853 11.286154 31 C 11.808060 11.139154 5.704593 13.109401 12.500490 32 H 2.765944 3.846522 4.315012 3.985860 4.811412 33 H 4.123113 4.471008 3.659648 5.449165 5.722612 34 H 2.942032 4.210160 4.680625 4.229905 5.209975 35 H 4.551624 3.774516 4.071402 5.567809 4.933604 36 H 3.381426 2.958684 5.335338 4.156496 3.803192 37 H 4.574518 4.589582 4.290076 5.532192 5.540491 38 H 3.962717 2.851587 4.917875 5.012653 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153592 3.872204 8.656406 1.082680 3.413386 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335494 4.693751 7.094884 3.997523 5.204999 43 H 7.567639 8.282154 2.213682 8.914735 9.544903 44 H 5.408492 4.672905 8.125114 5.877460 5.188540 45 H 9.249206 9.498282 2.735439 10.614043 10.840231 46 H 7.330486 6.551086 2.673395 8.581723 7.912429 47 H 11.257776 11.134430 4.655195 12.619612 12.511554 48 H 9.761862 8.771607 4.633866 10.983984 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756599 8.826065 0.000000 24 C 7.934314 2.536679 9.768363 0.000000 25 C 2.091511 7.702244 5.217842 8.162785 0.000000 26 C 9.018202 3.022597 11.072161 1.401364 9.328270 27 C 8.099930 3.766749 9.714102 1.400856 7.980293 28 C 10.094476 4.404393 12.174935 2.421960 10.202376 29 C 9.280707 4.948083 10.948936 2.422023 8.981688 30 C 10.212170 5.203032 12.118498 2.791753 10.044075 31 C 11.474495 6.616785 13.395526 4.229699 11.163004 32 H 4.769773 4.230504 4.838546 5.697218 5.924846 33 H 3.245747 3.817195 6.102060 4.692264 3.888670 34 H 2.642763 4.444632 5.188141 5.971782 4.134687 35 H 6.321318 4.869948 5.694307 4.863362 6.510840 36 H 5.984572 5.798469 4.302635 6.375295 6.461715 37 H 6.875161 4.677855 5.930694 5.330841 7.535786 38 H 3.770891 5.622253 5.057093 5.622973 3.251050 39 H 4.680614 7.217168 3.372270 7.354249 4.238209 40 H 4.581334 8.524377 2.163054 9.986765 5.829423 41 H 5.641978 9.388800 2.141532 9.781217 5.300251 42 H 1.081185 6.861765 4.882273 8.273489 3.152428 43 H 7.557385 1.079922 9.796672 2.941687 8.488272 44 H 3.135851 8.551624 5.751296 8.774877 1.080504 45 H 9.162864 2.726986 11.317248 2.161991 9.694848 46 H 7.454509 4.031056 8.803276 2.146684 7.218491 47 H 10.968970 5.068214 13.169589 3.406310 11.139185 48 H 9.609832 5.890329 11.100704 3.406705 9.085792 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805519 6.152505 8.075686 7.531521 8.391744 33 H 5.792519 4.971232 6.891901 6.215537 7.072679 34 H 7.002693 6.439302 8.235041 7.760567 8.567881 35 H 6.183716 4.662349 7.124143 5.845690 6.978165 36 H 7.651019 6.349338 8.708650 7.584861 8.678719 37 H 6.461448 5.534670 7.555075 6.775401 7.690729 38 H 6.961917 5.266993 7.824663 6.356923 7.560509 39 H 8.745057 6.945524 9.631525 8.025126 9.310917 40 H 11.157689 10.230721 12.393447 11.562691 12.577941 41 H 11.162471 9.422376 12.094536 10.502172 11.793666 42 H 9.287613 8.600476 10.443510 9.835947 10.691523 43 H 2.916140 4.304228 4.246813 5.302408 5.276914 44 H 9.947076 8.448389 10.720365 9.340827 10.442128 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398296 3.329254 0.000000 34 H 9.946565 2.562211 1.782545 0.000000 35 H 8.226749 3.061651 4.269411 4.699611 0.000000 36 H 9.963283 2.502437 4.747914 4.521917 1.777485 37 H 9.003332 2.488116 4.909122 4.831506 1.774753 38 H 8.740970 4.038715 2.567895 3.507069 3.450581 39 H 10.467907 4.300903 4.513772 4.670746 3.444588 40 H 13.942982 4.520698 6.127514 4.696287 6.453966 41 H 12.943887 5.785599 6.577218 6.217411 5.484791 42 H 12.000548 4.678437 3.636495 2.534680 6.707163 43 H 6.618985 5.166602 4.632107 5.206473 5.932545 44 H 11.472943 6.864985 4.778288 5.186482 7.124800 45 H 4.587358 6.825826 5.997099 7.006770 6.639132 46 H 4.600729 5.592533 4.467578 5.939378 3.821981 47 H 2.674336 8.951071 7.786651 9.075148 8.138860 48 H 2.673181 8.067941 6.701151 8.300425 6.074093 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801170 0.000000 39 H 3.095282 4.632512 2.390032 0.000000 40 H 4.975799 6.201099 5.988401 4.955787 0.000000 41 H 4.460372 6.230051 4.724909 2.501819 4.297650 42 H 6.205307 6.991508 4.582178 5.346302 4.212418 43 H 6.842731 5.654999 6.600576 8.272127 9.365269 44 H 7.148476 8.296886 3.768108 4.599096 6.604729 45 H 7.950763 6.661144 7.482039 9.248879 11.196671 46 H 5.533240 4.945360 4.345641 5.923614 9.468721 47 H 9.688934 8.460589 8.858954 10.691138 13.301306 48 H 7.840343 7.199147 6.449381 8.003740 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127961 0.000000 43 H 10.431176 7.512993 0.000000 44 H 5.503112 4.168857 9.340963 0.000000 45 H 11.600624 9.310517 2.267141 10.392960 0.000000 46 H 8.400487 8.022399 4.774017 7.654974 4.295394 47 H 13.147675 11.271216 4.702811 11.667672 2.461277 48 H 10.446556 10.255580 6.322278 9.330424 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731217609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2795 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2254 2122. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000755 -0.000003195 -0.000001918 2 9 0.000000526 -0.000002434 -0.000000082 3 9 -0.000000218 0.000001287 0.000000629 4 8 -0.000000299 0.000001377 0.000000659 5 7 0.000000122 -0.000001248 0.000003172 6 7 0.000000234 -0.000000157 -0.000001542 7 7 -0.000000183 0.000000381 0.000003809 8 7 0.000000051 -0.000001385 0.000005230 9 7 -0.000000448 0.000002772 -0.000001116 10 6 0.000000047 0.000000017 0.000000198 11 6 0.000000188 -0.000000451 -0.000001581 12 6 0.000000222 -0.000001491 0.000001459 13 6 0.000000035 0.000000392 0.000000404 14 6 -0.000000038 0.000001036 -0.000002743 15 6 0.000000344 -0.000001062 -0.000001651 16 6 0.000000013 -0.000000910 0.000000222 17 6 -0.000000526 0.000001933 0.000000492 18 6 0.000000298 -0.000001142 -0.000001693 19 6 0.000000080 -0.000000603 0.000000173 20 6 -0.000000538 0.000002242 0.000000786 21 6 -0.000000112 -0.000001795 0.000003877 22 6 0.000000666 -0.000002748 -0.000002009 23 6 -0.000000235 0.000000994 0.000000516 24 6 0.000000106 -0.000000323 -0.000001570 25 6 -0.000000471 0.000000116 0.000005379 26 6 0.000000390 -0.000001126 -0.000001993 27 6 -0.000000172 0.000001340 -0.000001081 28 6 0.000000196 -0.000000316 -0.000001957 29 6 -0.000000295 0.000002106 -0.000000865 30 6 -0.000000118 0.000001293 -0.000001353 31 6 -0.000000545 0.000002030 -0.000001082 32 1 0.000000376 -0.000001440 -0.000001899 33 1 0.000000230 -0.000001426 0.000001578 34 1 0.000000436 -0.000002606 0.000001078 35 1 -0.000000253 0.000002013 -0.000002399 36 1 -0.000000152 0.000001479 -0.000002704 37 1 0.000000111 0.000000665 -0.000004018 38 1 -0.000000453 0.000001563 0.000001906 39 1 -0.000000616 0.000002916 0.000000809 40 1 0.000000335 -0.000001594 0.000000046 41 1 -0.000000747 0.000003483 0.000001005 42 1 0.000000431 -0.000003168 0.000003437 43 1 0.000000877 -0.000003744 -0.000002053 44 1 -0.000000569 0.000000995 0.000006241 45 1 0.000000625 -0.000002387 -0.000002392 46 1 -0.000000349 0.000001945 -0.000000741 47 1 0.000000307 -0.000000987 -0.000002168 48 1 -0.000000662 0.000003363 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001708 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 0.000000040 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= -2.91D-11 DEPred=-1.39D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.60720344D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 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0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.591062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550707 2.613055 2 9 0 -3.555457 -0.924270 1.740460 3 9 0 -6.938801 -0.986714 -1.491123 4 8 0 -0.783503 0.306800 -1.221875 5 7 0 -2.203777 2.004654 0.784467 6 7 0 1.569203 -1.036957 0.238672 7 7 0 -1.994658 2.742602 -0.325330 8 7 0 -3.829723 3.466291 0.764773 9 7 0 8.696812 0.780425 -1.731140 10 6 0 -1.506662 -0.179501 -0.116716 11 6 0 -0.867568 -1.537871 0.290956 12 6 0 -1.387732 0.834066 1.046896 13 6 0 -2.976276 -0.397516 -0.489786 14 6 0 -0.783458 -2.491139 -0.903792 15 6 0 0.498719 -1.349544 0.899599 16 6 0 -3.934628 -0.764325 0.453204 17 6 0 -3.420328 -0.237602 -1.803040 18 6 0 2.669097 -0.932664 1.066653 19 6 0 -5.270063 -0.968420 0.152999 20 6 0 -4.752100 -0.433381 -2.158056 21 6 0 -3.306606 2.438587 1.412905 22 6 0 2.416193 -1.173744 2.389667 23 6 0 -5.651865 -0.795520 -1.168824 24 6 0 3.973882 -0.574162 0.479470 25 6 0 -2.993490 3.608016 -0.292619 26 6 0 5.158070 -0.666445 1.223113 27 6 0 4.034243 -0.131940 -0.848384 28 6 0 6.375322 -0.316906 0.660562 29 6 0 5.247051 0.218608 -1.422306 30 6 0 6.420952 0.127799 -0.666383 31 6 0 7.681611 0.489289 -1.256090 32 1 0 -1.519500 -1.969438 1.057617 33 1 0 -0.343399 1.144275 1.131721 34 1 0 -1.718779 0.407369 1.993561 35 1 0 -0.125093 -2.073258 -1.666086 36 1 0 -1.773502 -2.650981 -1.336787 37 1 0 -0.383541 -3.455393 -0.583193 38 1 0 -1.026486 1.241679 -1.341733 39 1 0 -2.695112 0.039241 -2.559143 40 1 0 -5.980299 -1.248879 0.920530 41 1 0 -5.093704 -0.310256 -3.178583 42 1 0 -3.674667 1.985532 2.322978 43 1 0 3.095486 -1.143397 3.228637 44 1 0 -3.115049 4.364792 -1.054198 45 1 0 5.135347 -1.025052 2.246360 46 1 0 3.117371 -0.064724 -1.421875 47 1 0 7.289541 -0.391517 1.238411 48 1 0 5.290709 0.563013 -2.449426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531301 4.239656 6.295503 0.000000 5 N 4.975475 3.364454 6.045415 2.987523 0.000000 6 N 2.561247 5.341367 8.682214 3.078004 4.876953 7 N 5.885807 4.488823 6.301699 2.864231 1.349055 8 N 7.044993 4.506020 5.880875 4.817532 2.186429 9 N 9.345260 12.848193 15.736987 9.505790 11.253881 10 C 3.802593 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569786 2.876075 6.369548 2.406330 1.450887 13 C 4.990081 2.363666 4.129338 2.416664 2.826817 14 C 3.953245 4.138977 6.363686 2.815962 5.007962 15 C 1.744572 4.162241 7.820735 2.981312 4.308989 16 C 5.225167 1.351436 3.585376 3.725961 3.282198 17 C 6.219568 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260923 9.942678 4.323666 5.696698 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373676 4.107476 2.352155 4.144160 4.593083 21 C 5.820168 3.387924 5.775717 4.225237 1.341441 22 C 1.715290 6.012014 10.129729 5.047108 5.832924 23 C 7.480436 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642225 11.096849 5.128682 6.701252 25 C 7.009113 4.999083 6.173608 4.079900 2.086752 26 C 4.698521 8.732678 12.401771 6.498266 7.843721 27 C 4.972870 8.058129 11.025037 4.852079 6.792947 28 C 6.073786 10.007769 13.503491 7.428416 8.888528 29 C 6.290299 9.423025 12.245510 6.034529 7.973371 30 C 6.755977 10.316418 13.431505 7.228056 8.945027 31 C 8.189678 11.715338 14.696607 8.467151 10.206914 32 H 2.789424 2.388257 6.068825 3.304396 4.041813 33 H 3.266489 3.868689 7.410786 2.536626 2.078904 34 H 3.217353 2.282697 6.429239 3.350206 2.061176 35 H 4.400413 4.969117 6.902014 2.509084 5.191869 36 H 4.818654 3.953017 5.428988 3.121181 5.134179 37 H 3.891854 4.676216 7.063295 3.836923 5.915730 38 H 5.159603 4.537284 6.320088 0.973348 2.547326 39 H 6.418900 4.489447 4.494679 2.348217 3.909474 40 H 6.953986 2.580217 2.608357 5.832385 4.986593 41 H 8.325988 5.190396 2.590270 4.773604 5.423676 42 H 5.677678 2.969930 5.834054 4.872674 2.128590 43 H 2.451438 6.818924 11.089978 6.079201 6.630715 44 H 7.964983 5.998187 6.591707 4.683110 3.127517 45 H 4.424202 8.706099 12.639434 6.988224 8.073350 46 H 4.904723 7.434098 10.098586 3.923627 6.120856 47 H 6.774718 10.869675 14.500011 8.468453 9.801570 48 H 7.116436 9.900597 12.364502 6.202305 8.288771 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050137 2.253778 0.000000 9 N 7.614844 10.960564 13.052108 0.000000 10 C 3.212861 2.969907 4.411966 10.374907 0.000000 11 C 2.488272 4.469070 5.834424 10.046926 1.555572 12 C 3.591297 2.427730 3.601601 10.460324 1.547726 13 C 4.647678 3.294079 4.151060 11.797859 1.531821 14 C 2.992471 5.403117 6.896001 10.062959 2.546799 15 C 1.296329 4.946012 6.476563 8.869401 2.534453 16 C 5.514753 4.082663 4.243371 12.911657 2.561610 17 C 5.450044 3.619085 4.525494 12.160042 2.551310 18 C 1.380651 6.098837 7.853446 6.862628 4.405064 19 C 6.840146 4.972802 4.702713 14.201480 3.854650 20 C 6.787303 4.587945 4.959955 13.510323 3.842446 21 C 6.101782 2.198885 1.322839 12.518649 3.526178 22 C 2.315790 6.493426 7.948691 7.761830 4.760175 23 C 7.360921 5.157999 5.022154 14.445910 4.320777 24 C 2.460618 6.875470 8.792207 5.387743 5.526984 25 C 6.532703 1.321998 1.355526 12.113124 4.072700 26 C 3.739836 8.073462 9.903030 4.831535 6.815491 27 C 2.842036 6.699569 8.797244 4.832310 5.589206 28 C 4.878037 8.965999 10.884227 3.509087 7.921409 29 C 4.226330 7.747016 9.885272 3.508827 6.890261 30 C 5.071021 8.819071 10.875205 2.595990 7.952587 31 C 6.474973 9.978673 12.060566 1.158044 9.282770 32 H 3.328705 4.933724 5.913547 10.941295 2.140817 33 H 3.035351 2.721085 4.204862 9.489666 2.159667 34 H 3.997066 3.302526 3.914461 11.067841 2.200609 35 H 2.751846 5.337172 7.093656 9.272203 2.809910 36 H 4.032471 5.492057 6.787166 11.025314 2.769113 37 H 3.215199 6.409160 7.848751 10.085274 3.494348 38 H 3.798351 2.055042 4.152638 9.742018 1.936747 39 H 5.212519 3.576131 4.907182 11.445998 2.725016 40 H 7.583193 5.776627 5.184792 15.052143 4.715175 41 H 7.523301 5.202411 5.604464 13.909098 4.717944 42 H 6.401401 3.226317 2.155155 13.074465 3.916596 43 H 3.358685 7.324018 8.676311 7.724981 5.770637 44 H 7.265853 2.101910 2.150981 12.362281 4.910844 45 H 4.092473 8.464383 10.136062 5.635982 7.100378 46 H 2.469712 5.934334 8.093924 5.651556 4.806068 47 H 5.842802 9.922919 11.779009 3.488853 8.902500 48 H 4.861624 7.895503 10.096652 3.487798 7.224758 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548535 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424883 5.880402 4.269852 2.216357 19 C 4.441314 4.372700 2.449605 4.854391 5.829367 20 C 4.723045 4.816339 2.436794 4.643024 6.144894 21 C 4.797905 2.527950 3.431156 6.002963 5.393879 22 C 3.914111 4.506016 6.162183 4.777046 2.434731 23 C 5.056831 5.074229 2.788956 5.162050 6.512680 24 C 4.940031 5.572430 7.019640 5.312296 3.585314 25 C 5.598237 3.473839 4.010419 6.515940 6.180155 26 C 6.159270 6.717894 8.317086 6.569245 4.720258 27 C 5.225178 5.824351 7.024706 5.364618 4.127702 28 C 7.354374 7.857417 9.422430 7.643469 5.971427 29 C 6.588555 7.106060 8.298934 6.631638 5.513347 30 C 7.537472 8.025564 9.413556 7.669337 6.301403 31 C 8.921390 9.363525 10.722136 8.981339 7.721543 32 H 1.095004 2.806619 2.643405 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203669 3.033282 35 H 2.160537 4.172177 3.510133 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766270 3.750235 39 H 3.735005 3.917207 2.133553 3.577350 4.908378 40 H 5.159447 5.044433 3.426071 5.646107 6.479834 41 H 5.604014 5.735711 3.423558 5.339396 6.999063 42 H 4.941992 2.860827 3.752107 6.229905 5.528643 43 H 4.948877 5.363730 7.158862 5.825769 3.494298 44 H 6.457712 4.456933 4.797645 7.243117 7.037775 45 H 6.334159 6.888076 8.583631 6.863317 4.839150 46 H 4.580796 5.215228 6.173497 4.623025 3.727913 47 H 8.291575 8.765488 10.410268 8.612244 6.866430 48 H 7.060297 7.543163 8.550196 6.972255 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402071 4.185359 6.869808 4.129192 4.805145 22 C 6.652100 7.247078 1.368373 8.007708 8.521406 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910839 7.745803 1.475049 9.258107 9.116969 25 C 4.534243 4.153594 7.384463 5.130802 4.785964 26 C 9.125760 9.106614 2.508054 10.487245 10.473686 27 C 8.099194 7.516193 2.484381 9.395349 8.888528 28 C 10.321737 10.101009 3.778911 11.674635 11.479447 29 C 9.422681 8.687724 3.763800 10.700482 10.047360 30 C 10.454061 9.913441 4.266663 11.770851 11.286147 31 C 11.808058 11.139146 5.704593 13.109398 12.500482 32 H 2.765945 3.846526 4.315012 3.985862 4.811417 33 H 4.123113 4.471007 3.659651 5.449165 5.722611 34 H 2.942031 4.210158 4.680631 4.229903 5.209973 35 H 4.551620 3.774515 4.071402 5.567805 4.933602 36 H 3.381421 2.958686 5.335338 4.156491 3.803193 37 H 4.574514 4.589584 4.290077 5.532189 5.540493 38 H 3.962719 2.851589 4.917869 5.012655 4.165622 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153592 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335468 4.693723 7.094897 3.997491 5.204966 43 H 7.567643 8.282154 2.213682 8.914740 9.544905 44 H 5.408495 4.672900 8.125109 5.877463 5.188536 45 H 9.249207 9.498278 2.735440 10.614044 10.840229 46 H 7.330487 6.551082 2.673395 8.581721 7.912423 47 H 11.257775 11.134424 4.655195 12.619611 12.511549 48 H 9.761861 8.771600 4.633866 10.983980 10.096322 21 22 23 24 25 21 C 0.000000 22 C 6.837649 0.000000 23 C 4.756576 8.826068 0.000000 24 C 7.934322 2.536680 9.768361 0.000000 25 C 2.091511 7.702244 5.217837 8.162782 0.000000 26 C 9.018203 3.022597 11.072159 1.401364 9.328257 27 C 8.099945 3.766751 9.714098 1.400856 7.980299 28 C 10.094479 4.404393 12.174932 2.421960 10.202363 29 C 9.280721 4.948085 10.948931 2.422024 8.981693 30 C 10.212178 5.203033 12.118494 2.791753 10.044070 31 C 11.474503 6.616785 13.395519 4.229699 11.162998 32 H 4.769766 4.230504 4.838550 5.697218 5.924844 33 H 3.245752 3.817196 6.102059 4.692267 3.888669 34 H 2.642764 4.444639 5.188138 5.971789 4.134688 35 H 6.321310 4.869948 5.694303 4.863362 6.510836 36 H 5.984557 5.798469 4.302632 6.375295 6.461711 37 H 6.875152 4.677855 5.930693 5.330842 7.535782 38 H 3.770884 5.622247 5.057095 5.622965 3.251045 39 H 4.680594 7.217167 3.372270 7.354244 4.238198 40 H 4.581318 8.524382 2.163054 9.986766 5.829424 41 H 5.641952 9.388801 2.141532 9.781212 5.300241 42 H 1.081185 6.861782 4.882238 8.273503 3.152428 43 H 7.557399 1.079922 9.796675 2.941688 8.488274 44 H 3.135850 8.551622 5.751296 8.774870 1.080504 45 H 9.162861 2.726984 11.317248 2.161991 9.694830 46 H 7.454530 4.031058 8.803272 2.146684 7.218508 47 H 10.968968 5.068213 13.169585 3.406310 11.139166 48 H 9.609850 5.890330 11.100698 3.406705 9.085803 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805521 6.152503 8.075688 7.531519 8.391744 33 H 5.792514 4.971246 6.891898 6.215549 7.072683 34 H 7.002694 6.439314 8.235043 7.760578 8.567887 35 H 6.183721 4.662341 7.124147 5.845683 6.978164 36 H 7.651024 6.349331 8.708654 7.584855 8.678718 37 H 6.461457 5.534661 7.555082 6.775394 7.690729 38 H 6.961904 5.266992 7.824650 6.356920 7.560500 39 H 8.745051 6.945518 9.631517 8.025118 9.310908 40 H 11.157690 10.230721 12.393447 11.562690 12.577940 41 H 11.162467 9.422369 12.094530 10.502163 11.793657 42 H 9.287622 8.600495 10.443521 9.835966 10.691537 43 H 2.916138 4.304231 4.246813 5.302411 5.276916 44 H 9.947059 8.448392 10.720347 9.340828 10.442118 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398300 3.329251 0.000000 34 H 9.946571 2.562209 1.782545 0.000000 35 H 8.226747 3.061651 4.269414 4.699612 0.000000 36 H 9.963281 2.502437 4.747915 4.521915 1.777485 37 H 9.003332 2.488116 4.909123 4.831506 1.774753 38 H 8.740960 4.038715 2.567893 3.507068 3.450583 39 H 10.467897 4.300908 4.513772 4.670745 3.444590 40 H 13.942980 4.520700 6.127514 4.696286 6.453961 41 H 12.943876 5.785604 6.577217 6.217409 5.484790 42 H 12.000563 4.678426 3.636502 2.534681 6.707151 43 H 6.618986 5.166602 4.632108 5.206481 5.932545 44 H 11.472931 6.864985 4.778286 5.186482 7.124797 45 H 4.587358 6.825831 5.997087 7.006767 6.639141 46 H 4.600729 5.592530 4.467601 5.939395 3.821965 47 H 2.674336 8.951074 7.786643 9.075147 8.138866 48 H 2.673181 8.067937 6.701168 8.300439 6.074081 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963693 4.801172 0.000000 39 H 3.095289 4.632516 2.390033 0.000000 40 H 4.975793 6.201096 5.988403 4.955788 0.000000 41 H 4.460375 6.230054 4.724911 2.501819 4.297649 42 H 6.205285 6.991495 4.582170 5.346278 4.212388 43 H 6.842731 5.654999 6.600570 8.272126 9.365275 44 H 7.148474 8.296884 3.768104 4.599087 6.604734 45 H 7.950773 6.661160 7.482023 9.248874 11.196674 46 H 5.533227 4.945342 4.345648 5.923609 9.468721 47 H 9.688941 8.460601 8.858937 10.691130 13.301307 48 H 7.840332 7.199134 6.449382 8.003731 11.902739 41 42 43 44 45 41 H 0.000000 42 H 6.127927 0.000000 43 H 10.431176 7.513014 0.000000 44 H 5.503106 4.168857 9.340962 0.000000 45 H 11.600622 9.310522 2.267135 10.392937 0.000000 46 H 8.400479 8.022421 4.774021 7.654989 4.295394 47 H 13.147668 11.271224 4.702809 11.667648 2.461276 48 H 10.446545 10.255602 6.322281 9.330432 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735056579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003162 -0.000001922 2 9 0.000000482 -0.000002410 -0.000000141 3 9 -0.000000267 0.000001284 0.000000625 4 8 -0.000000342 0.000001389 0.000000694 5 7 0.000000040 -0.000001211 0.000003107 6 7 0.000000262 -0.000000201 -0.000001515 7 7 -0.000000332 0.000000125 0.000003696 8 7 0.000000051 -0.000001244 0.000005270 9 7 -0.000000436 0.000002763 -0.000001077 10 6 0.000000104 -0.000000032 0.000000272 11 6 0.000000118 -0.000000470 -0.000001598 12 6 0.000000229 -0.000001428 0.000001479 13 6 -0.000000075 0.000000383 0.000000386 14 6 -0.000000043 0.000000998 -0.000002763 15 6 0.000000291 -0.000001062 -0.000001692 16 6 0.000000121 -0.000000920 0.000000202 17 6 -0.000000519 0.000001940 0.000000556 18 6 0.000000296 -0.000001120 -0.000001750 19 6 0.000000075 -0.000000593 0.000000159 20 6 -0.000000497 0.000002259 0.000000806 21 6 0.000000102 -0.000001847 0.000003985 22 6 0.000000743 -0.000002737 -0.000001963 23 6 -0.000000219 0.000000974 0.000000509 24 6 0.000000137 -0.000000311 -0.000001573 25 6 -0.000000426 0.000000161 0.000005446 26 6 0.000000263 -0.000001150 -0.000001992 27 6 -0.000000254 0.000001289 -0.000000957 28 6 0.000000201 -0.000000409 -0.000001701 29 6 -0.000000517 0.000002142 -0.000000980 30 6 -0.000000174 0.000001271 -0.000001279 31 6 -0.000000227 0.000002131 -0.000001308 32 1 0.000000404 -0.000001413 -0.000001946 33 1 0.000000187 -0.000001402 0.000001593 34 1 0.000000446 -0.000002608 0.000001031 35 1 -0.000000248 0.000002023 -0.000002401 36 1 -0.000000127 0.000001480 -0.000002690 37 1 0.000000122 0.000000671 -0.000004021 38 1 -0.000000434 0.000001575 0.000001872 39 1 -0.000000608 0.000002890 0.000000838 40 1 0.000000336 -0.000001596 0.000000061 41 1 -0.000000758 0.000003475 0.000000996 42 1 0.000000442 -0.000003145 0.000003455 43 1 0.000000876 -0.000003733 -0.000002069 44 1 -0.000000573 0.000001008 0.000006199 45 1 0.000000636 -0.000002392 -0.000002459 46 1 -0.000000331 0.000001969 -0.000000725 47 1 0.000000361 -0.000000999 -0.000002192 48 1 -0.000000631 0.000003396 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001708 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 0.000000053 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= -4.55D-12 DEPred=-4.59D-12 R= 9.91D-01 Trust test= 9.91D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.76378399D-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= 1.55663582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63071 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 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-0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 0.000048 0.000004 NO Predicted change in Energy=-3.596944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757809 -1.550692 2.613056 2 9 0 -3.555453 -0.924243 1.740468 3 9 0 -6.938806 -0.986747 -1.491105 4 8 0 -0.783512 0.306787 -1.221895 5 7 0 -2.203775 2.004659 0.784442 6 7 0 1.569202 -1.036954 0.238671 7 7 0 -1.994684 2.742584 -0.325375 8 7 0 -3.829697 3.466325 0.764783 9 7 0 8.696819 0.780426 -1.731118 10 6 0 -1.506665 -0.179504 -0.116728 11 6 0 -0.867569 -1.537870 0.290953 12 6 0 -1.387727 0.834074 1.046874 13 6 0 -2.976280 -0.397523 -0.489789 14 6 0 -0.783455 -2.491145 -0.903789 15 6 0 0.498717 -1.349538 0.899597 16 6 0 -3.934628 -0.764319 0.453211 17 6 0 -3.420337 -0.237633 -1.803044 18 6 0 2.669094 -0.932658 1.066655 19 6 0 -5.270065 -0.968421 0.153013 20 6 0 -4.752109 -0.433420 -2.158053 21 6 0 -3.306573 2.438623 1.412914 22 6 0 2.416187 -1.173730 2.389669 23 6 0 -5.651871 -0.795544 -1.168812 24 6 0 3.973880 -0.574158 0.479475 25 6 0 -2.993499 3.608018 -0.292641 26 6 0 5.158076 -0.666524 1.223094 27 6 0 4.034234 -0.131853 -0.848351 28 6 0 6.375331 -0.316985 0.660549 29 6 0 5.247044 0.218696 -1.422269 30 6 0 6.420954 0.127804 -0.666369 31 6 0 7.681616 0.489292 -1.256072 32 1 0 -1.519502 -1.969433 1.057615 33 1 0 -0.343394 1.144285 1.131688 34 1 0 -1.718766 0.407385 1.993545 35 1 0 -0.125090 -2.073267 -1.666084 36 1 0 -1.773499 -2.650991 -1.336786 37 1 0 -0.383537 -3.455396 -0.583184 38 1 0 -1.026502 1.241663 -1.341765 39 1 0 -2.695123 0.039197 -2.559154 40 1 0 -5.980297 -1.248869 0.920550 41 1 0 -5.093716 -0.310314 -3.178581 42 1 0 -3.674608 1.985590 2.323008 43 1 0 3.095479 -1.143372 3.228640 44 1 0 -3.115073 4.364782 -1.054230 45 1 0 5.135357 -1.025203 2.246317 46 1 0 3.117355 -0.064573 -1.421825 47 1 0 7.289556 -0.391663 1.238378 48 1 0 5.290698 0.563167 -2.449367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740712 4.679107 0.000000 4 O 4.531308 4.239657 6.295503 0.000000 5 N 4.975473 3.364444 6.045424 2.987526 0.000000 6 N 2.561247 5.341365 8.682215 3.078012 4.876950 7 N 5.885815 4.488801 6.301681 2.864227 1.349054 8 N 7.044982 4.506024 5.880939 4.817553 2.186429 9 N 9.345258 12.848190 15.737004 9.505804 11.253877 10 C 3.802594 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114860 6.351330 2.387161 3.818179 12 C 3.569784 2.876072 6.369553 2.406329 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826820 14 C 3.953245 4.138992 6.363686 2.815958 5.007963 15 C 1.744572 4.162239 7.820731 2.981318 4.308986 16 C 5.225158 1.351436 3.585376 3.725961 3.282195 17 C 6.219563 3.611948 3.610832 2.754446 3.633591 18 C 2.535022 6.260917 9.942676 4.323676 5.696695 19 C 6.536521 2.337062 2.342682 4.862683 4.317411 20 C 7.373668 4.107476 2.352155 4.144160 4.593094 21 C 5.820153 3.387935 5.775778 4.225256 1.341441 22 C 1.715291 6.012004 10.129722 5.047118 5.832921 23 C 7.480425 3.588236 1.340386 4.991880 4.852392 24 C 3.981068 7.642220 11.096853 5.128694 6.701248 25 C 7.009114 4.999071 6.173624 4.079912 2.086751 26 C 4.698521 8.732679 12.401774 6.498291 7.843755 27 C 4.972867 8.058115 11.025044 4.852073 6.792898 28 C 6.073786 10.007770 13.503498 7.428440 8.888557 29 C 6.290296 9.423013 12.245521 6.034527 7.973328 30 C 6.755975 10.316413 13.431516 7.228069 8.945021 31 C 8.189676 11.715334 14.696621 8.467164 10.206909 32 H 2.789424 2.388264 6.068814 3.304395 4.041814 33 H 3.266496 3.868688 7.410790 2.536624 2.078904 34 H 3.217341 2.282696 6.429246 3.350205 2.061176 35 H 4.400413 4.969129 6.902020 2.509080 5.191868 36 H 4.818654 3.953038 5.428990 3.121174 5.134182 37 H 3.891853 4.676232 7.063293 3.836920 5.915731 38 H 5.159615 4.537279 6.320083 0.973348 2.547331 39 H 6.418897 4.489447 4.494679 2.348217 3.909489 40 H 6.953973 2.580216 2.608357 5.832385 4.986591 41 H 8.325980 5.190396 2.590269 4.773604 5.423691 42 H 5.677652 2.969963 5.834144 4.872695 2.128590 43 H 2.451440 6.818913 11.089969 6.079211 6.630709 44 H 7.964988 5.998171 6.591711 4.683120 3.127516 45 H 4.424202 8.706104 12.639431 6.988254 8.073413 46 H 4.904719 7.434077 10.098594 3.923601 6.120765 47 H 6.774719 10.869681 14.500017 8.468483 9.801620 48 H 7.116433 9.900581 12.364517 6.202293 8.288700 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614845 10.960585 13.052095 0.000000 10 C 3.212863 2.969898 4.411985 10.374912 0.000000 11 C 2.488273 4.469065 5.834439 10.046929 1.555572 12 C 3.591290 2.427731 3.601602 10.460315 1.547726 13 C 4.647680 3.294061 4.151095 11.797869 1.531821 14 C 2.992471 5.403107 6.896026 10.062964 2.546799 15 C 1.296329 4.946016 6.476563 8.869402 2.534453 16 C 5.514753 4.082640 4.243399 12.911661 2.561610 17 C 5.450047 3.619073 4.525552 12.160061 2.551310 18 C 1.380651 6.098851 7.853436 6.862627 4.405065 19 C 6.840146 4.972779 4.702754 14.201488 3.854650 20 C 6.787306 4.587930 4.960023 13.510343 3.842446 21 C 6.101776 2.198885 1.322839 12.518625 3.526197 22 C 2.315790 6.493441 7.948675 7.761826 4.760177 23 C 7.360922 5.157979 5.022214 14.445926 4.320777 24 C 2.460619 6.875487 8.792196 5.387743 5.526987 25 C 6.532710 1.321998 1.355525 12.113135 4.072707 26 C 3.739830 8.073523 9.903058 4.831535 6.815503 27 C 2.842043 6.699534 8.797187 4.832311 5.589195 28 C 4.878034 8.966056 10.884249 3.509086 7.921421 29 C 4.226335 7.746988 9.885217 3.508828 6.890253 30 C 5.071022 8.819089 10.875190 2.595990 7.952590 31 C 6.474974 9.978693 12.060551 1.158044 9.282774 32 H 3.328705 4.933717 5.913562 10.941297 2.140816 33 H 3.035342 2.721095 4.204854 9.489652 2.159666 34 H 3.997053 3.302526 3.914460 11.067822 2.200609 35 H 2.751847 5.337163 7.093681 9.272210 2.809909 36 H 4.032471 5.492043 6.787201 11.025320 2.769114 37 H 3.215198 6.409152 7.848774 10.085277 3.494348 38 H 3.798363 2.055040 4.152657 9.742039 1.936747 39 H 5.212523 3.576127 4.907242 11.446021 2.725015 40 H 7.583192 5.776603 5.184824 15.052147 4.715175 41 H 7.523304 5.202401 5.604540 13.909124 4.717944 42 H 6.401388 3.226317 2.155155 13.074424 3.916621 43 H 3.358685 7.324032 8.676287 7.724973 5.770638 44 H 7.265864 2.101910 2.150981 12.362305 4.910847 45 H 4.092461 8.464473 10.136121 5.635983 7.100397 46 H 2.469727 5.934247 8.093826 5.651558 4.806043 47 H 5.842796 9.923001 11.779055 3.488851 8.902518 48 H 4.861633 7.895442 10.096568 3.487799 7.224742 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521232 2.530151 0.000000 14 C 1.530757 3.902219 3.059924 0.000000 15 C 1.507533 2.889381 3.861648 2.489867 0.000000 16 C 3.167264 3.064964 1.393635 3.840999 4.494028 17 C 3.548530 3.660887 1.395490 3.583312 4.888720 18 C 3.670965 4.424876 5.880403 4.269851 2.216356 19 C 4.441314 4.372702 2.449605 4.854399 5.829363 20 C 4.723039 4.816344 2.436794 4.643019 6.144890 21 C 4.797920 2.527951 3.431195 6.002988 5.393875 22 C 3.914111 4.506011 6.162181 4.777046 2.434731 23 C 5.056827 5.074233 2.788956 5.162051 6.512676 24 C 4.940031 5.572422 7.019644 5.312297 3.585314 25 C 5.598243 3.473841 4.010427 6.515949 6.180159 26 C 6.159264 6.717915 8.317096 6.569221 4.720253 27 C 5.225186 5.824307 7.024703 5.364649 4.127707 28 C 7.354370 7.857433 9.422441 7.643451 5.971424 29 C 6.588562 7.106022 8.298934 6.631666 5.513351 30 C 7.537474 8.025554 9.413563 7.669340 6.301403 31 C 8.921392 9.363515 10.722144 8.981344 7.721544 32 H 1.095004 2.806623 2.643399 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189651 2.642379 34 H 2.721649 1.089879 2.897613 4.203669 3.033270 35 H 2.160537 4.172173 3.510139 1.090486 2.737817 36 H 2.170088 4.239851 2.691135 1.092347 3.443567 37 H 2.162246 4.697344 4.010190 1.092017 2.722435 38 H 3.227512 2.449941 2.685969 3.766266 3.750243 39 H 3.734997 3.917212 2.133553 3.577337 4.908376 40 H 5.159448 5.044434 3.426071 5.646117 6.479830 41 H 5.604006 5.735717 3.423558 5.339387 6.999060 42 H 4.942012 2.860827 3.752161 6.229939 5.528636 43 H 4.948877 5.363724 7.158859 5.825770 3.494298 44 H 6.457716 4.456934 4.797646 7.243122 7.037782 45 H 6.334145 6.888120 8.583642 6.863271 4.839140 46 H 4.580811 5.215151 6.173487 4.623087 3.727922 47 H 8.291568 8.765520 10.410283 8.612213 6.866425 48 H 7.060309 7.543106 8.550193 6.972300 6.151186 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767525 0.000000 19 C 1.383896 2.789571 7.991637 0.000000 20 C 2.756169 1.392114 8.106926 2.428071 0.000000 21 C 3.402105 4.185413 6.869791 4.129238 4.805207 22 C 6.652094 7.247078 1.368373 8.007700 8.521403 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910838 7.745811 1.475049 9.258106 9.116976 25 C 4.534241 4.153618 7.384469 5.130804 4.785989 26 C 9.125764 9.106626 2.508053 10.487247 10.473694 27 C 8.099188 7.516199 2.484380 9.395347 8.888537 28 C 10.321742 10.101024 3.778911 11.674639 11.479460 29 C 9.422678 8.687734 3.763799 10.700483 10.047373 30 C 10.454063 9.913455 4.266662 11.770855 11.286162 31 C 11.808061 11.139163 5.704592 13.109404 12.500499 32 H 2.765943 3.846515 4.315011 3.985856 4.811404 33 H 4.123113 4.471010 3.659645 5.449167 5.722615 34 H 2.942034 4.210164 4.680615 4.229908 5.209980 35 H 4.551630 3.774515 4.071402 5.567815 4.933603 36 H 3.381435 2.958677 5.335338 4.156503 3.803186 37 H 4.574523 4.589576 4.290074 5.532195 5.540485 38 H 3.962714 2.851585 4.917885 5.012650 4.165618 39 H 3.355049 1.083638 6.547199 3.873173 2.148358 40 H 2.153591 3.872204 8.656403 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400547 1.083203 42 H 3.335528 4.693792 7.094868 3.997567 5.205048 43 H 7.567635 8.282154 2.213681 8.914730 9.544901 44 H 5.408486 4.672915 8.125122 5.877455 5.188550 45 H 9.249212 9.498288 2.735437 10.614044 10.840234 46 H 7.330476 6.551083 2.673395 8.581717 7.912430 47 H 11.257783 11.134441 4.655194 12.619618 12.511563 48 H 9.761856 8.771610 4.633866 10.983982 10.096337 21 22 23 24 25 21 C 0.000000 22 C 6.837626 0.000000 23 C 4.756634 8.826062 0.000000 24 C 7.934302 2.536678 9.768364 0.000000 25 C 2.091511 7.702247 5.217851 8.162789 0.000000 26 C 9.018218 3.022600 11.072164 1.401364 9.328309 27 C 8.099884 3.766744 9.714103 1.400856 7.980256 28 C 10.094488 4.404394 12.174940 2.421960 10.202411 29 C 9.280663 4.948078 10.948939 2.422023 8.981655 30 C 10.212154 5.203030 12.118503 2.791752 10.044078 31 C 11.474479 6.616782 13.395532 4.229699 11.163007 32 H 4.769782 4.230504 4.838539 5.697218 5.924847 33 H 3.245741 3.817197 6.102062 4.692257 3.888670 34 H 2.642762 4.444624 5.188145 5.971771 4.134687 35 H 6.321331 4.869948 5.694309 4.863364 6.510846 36 H 5.984592 5.798468 4.302635 6.375296 6.461721 37 H 6.875174 4.677854 5.930692 5.330841 7.535790 38 H 3.770901 5.622263 5.057090 5.622984 3.251057 39 H 4.680646 7.217169 3.372270 7.354255 4.238230 40 H 4.581356 8.524371 2.163054 9.986763 5.829421 41 H 5.642018 9.388799 2.141532 9.781222 5.300273 42 H 1.081185 6.861744 4.882324 8.273469 3.152428 43 H 7.557369 1.079922 9.796668 2.941683 8.488273 44 H 3.135850 8.551631 5.751299 8.774887 1.080504 45 H 9.162905 2.726993 11.317249 2.161990 9.694913 46 H 7.454434 4.031048 8.803275 2.146684 7.218416 47 H 10.968999 5.068217 13.169594 3.406310 11.139241 48 H 9.609767 5.890322 11.100708 3.406704 9.085731 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428604 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805513 6.152511 8.075682 7.531526 8.391744 33 H 5.792543 4.971188 6.891918 6.215497 7.072669 34 H 7.002702 6.439267 8.235047 7.760535 8.567868 35 H 6.183698 4.662376 7.124129 5.845714 6.978169 36 H 7.651002 6.349361 8.708637 7.584882 8.678723 37 H 6.461418 5.534705 7.555051 6.775431 7.690732 38 H 6.961947 5.266978 7.824691 6.356912 7.560520 39 H 8.745066 6.945527 9.631536 8.025132 9.310926 40 H 11.157689 10.230717 12.393448 11.562688 12.577940 41 H 11.162477 9.422383 12.094545 10.502182 11.793676 42 H 9.287617 8.600426 10.443509 9.835898 10.691497 43 H 2.916145 4.304217 4.246815 5.302397 5.276909 44 H 9.947123 8.448356 10.720409 9.340797 10.442138 45 H 1.084505 3.404044 2.133957 3.875343 3.386137 46 H 3.394479 1.083543 3.874842 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398285 3.329257 0.000000 34 H 9.946552 2.562213 1.782545 0.000000 35 H 8.226753 3.061651 4.269405 4.699609 0.000000 36 H 9.963287 2.502437 4.747913 4.521920 1.777485 37 H 9.003335 2.488117 4.909120 4.831506 1.774753 38 H 8.740980 4.038714 2.567896 3.507070 3.450578 39 H 10.467918 4.300895 4.513775 4.670750 3.444582 40 H 13.942982 4.520696 6.127515 4.696290 6.453973 41 H 12.943899 5.785589 6.577222 6.217417 5.484788 42 H 12.000522 4.678451 3.636486 2.534678 6.707179 43 H 6.618979 5.166603 4.632108 5.206464 5.932545 44 H 11.472953 6.864985 4.778289 5.186482 7.124805 45 H 4.587359 6.825813 5.997148 7.006797 6.639098 46 H 4.600730 5.592545 4.467499 5.939323 3.822037 47 H 2.674336 8.951064 7.786684 9.075165 8.138837 48 H 2.673181 8.067950 6.701093 8.300381 6.074132 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963684 4.801168 0.000000 39 H 3.095269 4.632501 2.390032 0.000000 40 H 4.975808 6.201105 5.988397 4.955787 0.000000 41 H 4.460362 6.230042 4.724908 2.501819 4.297649 42 H 6.205336 6.991525 4.582189 5.346339 4.212459 43 H 6.842731 5.654999 6.600586 8.272128 9.365262 44 H 7.148478 8.296889 3.768113 4.599113 6.604721 45 H 7.950729 6.661089 7.482080 9.248887 11.196671 46 H 5.533285 4.945427 4.345598 5.923612 9.468715 47 H 9.688911 8.460551 8.858991 10.691151 13.301309 48 H 7.840378 7.199197 6.449354 8.003745 11.902737 41 42 43 44 45 41 H 0.000000 42 H 6.128012 0.000000 43 H 10.431174 7.512965 0.000000 44 H 5.503129 4.168857 9.340969 0.000000 45 H 11.600626 9.310544 2.267161 10.393033 0.000000 46 H 8.400493 8.022325 4.774003 7.654899 4.295393 47 H 13.147684 11.271231 4.702817 11.667739 2.461279 48 H 10.446568 10.255514 6.322264 9.330363 4.959486 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484617 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617403 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6725801995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000002 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3376 2969. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000790 -0.000003106 -0.000002110 2 9 0.000000572 -0.000002429 -0.000000151 3 9 -0.000000346 0.000001297 0.000000614 4 8 -0.000000272 0.000001414 0.000000624 5 7 -0.000000011 -0.000001207 0.000003194 6 7 0.000000032 -0.000000135 -0.000001498 7 7 -0.000000061 0.000000563 0.000004172 8 7 0.000000059 -0.000001232 0.000005439 9 7 -0.000000649 0.000002738 -0.000001062 10 6 -0.000000164 0.000000090 0.000000227 11 6 0.000000270 -0.000000302 -0.000001512 12 6 0.000000214 -0.000001495 0.000001397 13 6 -0.000000074 0.000000338 0.000000296 14 6 -0.000000002 0.000001033 -0.000002714 15 6 0.000000353 -0.000001229 -0.000001623 16 6 0.000000115 -0.000000804 0.000000149 17 6 -0.000000338 0.000001877 0.000000712 18 6 0.000000323 -0.000001066 -0.000001664 19 6 0.000000135 -0.000000611 0.000000239 20 6 -0.000000579 0.000002232 0.000000705 21 6 -0.000000013 -0.000002006 0.000003735 22 6 0.000000647 -0.000002891 -0.000001918 23 6 -0.000000184 0.000000978 0.000000539 24 6 0.000000163 -0.000000334 -0.000001574 25 6 -0.000000506 -0.000000214 0.000005005 26 6 0.000000471 -0.000001076 -0.000002045 27 6 -0.000000094 0.000001350 -0.000001161 28 6 0.000000085 -0.000000330 -0.000001964 29 6 -0.000000251 0.000002053 -0.000000863 30 6 -0.000000262 0.000001286 -0.000001396 31 6 -0.000000289 0.000002082 -0.000001102 32 1 0.000000386 -0.000001471 -0.000001833 33 1 0.000000251 -0.000001482 0.000001601 34 1 0.000000441 -0.000002550 0.000001024 35 1 -0.000000270 0.000001982 -0.000002399 36 1 -0.000000144 0.000001479 -0.000002717 37 1 0.000000097 0.000000647 -0.000004044 38 1 -0.000000453 0.000001525 0.000001893 39 1 -0.000000651 0.000002955 0.000000823 40 1 0.000000308 -0.000001599 0.000000057 41 1 -0.000000751 0.000003505 0.000000971 42 1 0.000000426 -0.000003141 0.000003435 43 1 0.000000873 -0.000003753 -0.000002013 44 1 -0.000000593 0.000001061 0.000006245 45 1 0.000000644 -0.000002356 -0.000002318 46 1 -0.000000343 0.000001938 -0.000000781 47 1 0.000000312 -0.000000963 -0.000002123 48 1 -0.000000667 0.000003358 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001708 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 0.000000063 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= 4.50D-11 DEPred=-3.60D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-9.18482802D-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: 0.39706 0.60294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63071 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71733 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91102 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10965 -0.00000 -0.00000 0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 -0.00000 0.00000 0.00000 0.00000 2.11792 A64 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 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D25 3.13230 -0.00000 -0.00000 0.00000 -0.00000 3.13230 D26 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 -0.00000 0.00000 -0.00000 -0.92873 D31 1.22459 -0.00000 -0.00001 0.00000 -0.00000 1.22458 D32 -3.00909 -0.00000 -0.00000 0.00000 -0.00000 -3.00909 D33 -2.99481 -0.00000 -0.00001 0.00000 -0.00000 -2.99481 D34 -0.84150 -0.00000 -0.00001 0.00000 -0.00000 -0.84150 D35 1.20802 -0.00000 -0.00001 0.00000 -0.00000 1.20802 D36 1.16521 0.00000 -0.00000 0.00000 -0.00000 1.16521 D37 -2.96466 0.00000 -0.00000 0.00000 -0.00000 -2.96466 D38 -0.91514 0.00000 -0.00000 0.00000 -0.00000 -0.91515 D39 1.29056 0.00000 -0.00000 0.00000 -0.00000 1.29056 D40 -0.78986 -0.00000 -0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 -0.00000 -0.00000 -0.00000 -2.90113 D42 -2.94487 0.00000 -0.00000 0.00000 -0.00000 -2.94488 D43 1.25789 -0.00000 -0.00000 0.00000 -0.00000 1.25788 D44 -0.85338 -0.00000 -0.00000 -0.00000 -0.00000 -0.85338 D45 -0.83209 0.00000 -0.00000 0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 -0.00000 -0.00000 -0.00000 -2.91251 D47 1.25941 -0.00000 -0.00000 -0.00000 -0.00000 1.25941 D48 -3.04262 0.00000 -0.00000 0.00000 -0.00000 -3.04262 D49 0.10023 -0.00000 -0.00001 0.00000 -0.00001 0.10022 D50 1.18225 -0.00000 -0.00000 -0.00000 -0.00000 1.18225 D51 -1.95809 -0.00000 -0.00001 -0.00000 -0.00001 -1.95809 D52 -0.93656 0.00000 -0.00000 0.00000 -0.00000 -0.93656 D53 2.20629 0.00000 -0.00001 -0.00000 -0.00001 2.20628 D54 1.10613 -0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08734 -0.00000 0.00000 0.00000 0.00000 -3.08734 D57 -1.06298 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 0.00000 0.00000 0.00000 3.11906 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 -0.00000 0.00000 0.00000 0.00000 -3.12884 D61 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-0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 0.00000 0.00000 -0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D86 -3.12662 -0.00000 -0.00000 -0.00000 -0.00000 -3.12663 D87 3.13889 -0.00000 0.00000 -0.00000 0.00000 3.13889 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95697 -0.00000 -0.00005 -0.00000 -0.00005 -2.95702 D90 0.18469 -0.00000 -0.00005 -0.00000 -0.00005 0.18464 D91 0.19279 -0.00000 -0.00005 -0.00000 -0.00005 0.19274 D92 -2.94873 -0.00000 -0.00005 -0.00000 -0.00005 -2.94878 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 -0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 -0.00000 0.00000 -0.00000 -3.13347 D102 0.02111 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 -0.00000 -0.00001 -3.12056 D105 3.13518 -0.00000 0.00000 -0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 -0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.533269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550708 2.613052 2 9 0 -3.555452 -0.924257 1.740465 3 9 0 -6.938807 -0.986722 -1.491106 4 8 0 -0.783508 0.306790 -1.221889 5 7 0 -2.203771 2.004655 0.784453 6 7 0 1.569202 -1.036958 0.238670 7 7 0 -1.994667 2.742590 -0.325355 8 7 0 -3.829702 3.466309 0.764780 9 7 0 8.696813 0.780436 -1.731123 10 6 0 -1.506663 -0.179505 -0.116725 11 6 0 -0.867569 -1.537874 0.290951 12 6 0 -1.387726 0.834067 1.046882 13 6 0 -2.976279 -0.397520 -0.489787 14 6 0 -0.783457 -2.491145 -0.903795 15 6 0 0.498717 -1.349546 0.899595 16 6 0 -3.934627 -0.764321 0.453209 17 6 0 -3.420335 -0.237616 -1.803041 18 6 0 2.669094 -0.932664 1.066653 19 6 0 -5.270064 -0.968417 0.153010 20 6 0 -4.752109 -0.433396 -2.158051 21 6 0 -3.306583 2.438606 1.412910 22 6 0 2.416189 -1.173744 2.389666 23 6 0 -5.651871 -0.795527 -1.168813 24 6 0 3.973879 -0.574161 0.479473 25 6 0 -2.993490 3.608016 -0.292631 26 6 0 5.158070 -0.666473 1.223108 27 6 0 4.034239 -0.131907 -0.848370 28 6 0 6.375323 -0.316931 0.660562 29 6 0 5.247048 0.218644 -1.422289 30 6 0 6.420952 0.127806 -0.666373 31 6 0 7.681612 0.489298 -1.256077 32 1 0 -1.519502 -1.969439 1.057612 33 1 0 -0.343392 1.144275 1.131700 34 1 0 -1.718768 0.407375 1.993550 35 1 0 -0.125091 -2.073265 -1.666088 36 1 0 -1.773501 -2.650987 -1.336792 37 1 0 -0.383542 -3.455398 -0.583194 38 1 0 -1.026494 1.241668 -1.341753 39 1 0 -2.695121 0.039221 -2.559149 40 1 0 -5.980297 -1.248870 0.920545 41 1 0 -5.093716 -0.310279 -3.178578 42 1 0 -3.674629 1.985562 2.322995 43 1 0 3.095481 -1.143394 3.228637 44 1 0 -3.115057 4.364786 -1.054215 45 1 0 5.135347 -1.025107 2.246347 46 1 0 3.117365 -0.064668 -1.421856 47 1 0 7.289544 -0.391566 1.238404 48 1 0 5.290705 0.563075 -2.449401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445006 0.000000 3 F 8.740716 4.679107 0.000000 4 O 4.531307 4.239657 6.295503 0.000000 5 N 4.975474 3.364450 6.045417 2.987524 0.000000 6 N 2.561247 5.341363 8.682215 3.078009 4.876947 7 N 5.885812 4.488812 6.301688 2.864228 1.349055 8 N 7.044987 4.506024 5.880905 4.817542 2.186429 9 N 9.345259 12.848187 15.736998 9.505796 11.253870 10 C 3.802594 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114856 6.351333 2.387161 3.818179 12 C 3.569785 2.876074 6.369550 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953245 4.138985 6.363691 2.815959 5.007962 15 C 1.744572 4.162237 7.820733 2.981316 4.308986 16 C 5.225160 1.351436 3.585376 3.725961 3.282196 17 C 6.219566 3.611948 3.610832 2.754446 3.633584 18 C 2.535022 6.260916 9.942677 4.323672 5.696692 19 C 6.536524 2.337062 2.342682 4.862683 4.317410 20 C 7.373671 4.107476 2.352155 4.144160 4.593087 21 C 5.820159 3.387931 5.775746 4.225247 1.341441 22 C 1.715290 6.012004 10.129725 5.047116 5.832920 23 C 7.480429 3.588236 1.340386 4.991880 4.852386 24 C 3.981068 7.642218 11.096852 5.128689 6.701244 25 C 7.009114 4.999078 6.173612 4.079906 2.086751 26 C 4.698521 8.732673 12.401773 6.498277 7.843727 27 C 4.972869 8.058120 11.025043 4.852078 6.792921 28 C 6.073786 10.007764 13.503495 7.428427 8.888530 29 C 6.290298 9.423017 12.245518 6.034529 7.973347 30 C 6.755976 10.316411 13.431512 7.228062 8.945016 31 C 8.189677 11.715332 14.696616 8.467156 10.206903 32 H 2.789424 2.388259 6.068819 3.304396 4.041814 33 H 3.266494 3.868688 7.410787 2.536625 2.078905 34 H 3.217346 2.282696 6.429241 3.350206 2.061176 35 H 4.400412 4.969124 6.902023 2.509081 5.191868 36 H 4.818654 3.953031 5.428994 3.121175 5.134181 37 H 3.891852 4.676224 7.063298 3.836921 5.915730 38 H 5.159611 4.537282 6.320086 0.973348 2.547328 39 H 6.418900 4.489447 4.494680 2.348216 3.909479 40 H 6.953976 2.580216 2.608357 5.832385 4.986591 41 H 8.325984 5.190396 2.590270 4.773604 5.423681 42 H 5.677663 2.969949 5.834099 4.872685 2.128590 43 H 2.451439 6.818914 11.089971 6.079209 6.630710 44 H 7.964987 5.998179 6.591705 4.683114 3.127516 45 H 4.424202 8.706094 12.639432 6.988238 8.073367 46 H 4.904722 7.434087 10.098593 3.923618 6.120816 47 H 6.774718 10.869671 14.500014 8.468466 9.801580 48 H 7.116435 9.900587 12.364513 6.202301 8.288736 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050133 2.253778 0.000000 9 N 7.614845 10.960565 13.052090 0.000000 10 C 3.212861 2.969902 4.411975 10.374907 0.000000 11 C 2.488273 4.469067 5.834432 10.046928 1.555572 12 C 3.591290 2.427730 3.601601 10.460311 1.547726 13 C 4.647679 3.294069 4.151078 11.797863 1.531821 14 C 2.992472 5.403111 6.896014 10.062964 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534453 16 C 5.514752 4.082651 4.243385 12.911657 2.561610 17 C 5.450047 3.619077 4.525522 12.160053 2.551310 18 C 1.380651 6.098841 7.853436 6.862628 4.405063 19 C 6.840146 4.972790 4.702734 14.201483 3.854650 20 C 6.787306 4.587935 4.959987 13.510336 3.842446 21 C 6.101775 2.198885 1.322839 12.518626 3.526188 22 C 2.315790 6.493433 7.948680 7.761828 4.760176 23 C 7.360922 5.157987 5.022183 14.445919 4.320777 24 C 2.460619 6.875474 8.792195 5.387743 5.526984 25 C 6.532704 1.321998 1.355525 12.113119 4.072703 26 C 3.739834 8.073482 9.903030 4.831536 6.815494 27 C 2.842039 6.699552 8.797215 4.832310 5.589201 28 C 4.878036 8.966016 10.884223 3.509087 7.921412 29 C 4.226332 7.747000 9.885241 3.508827 6.890257 30 C 5.071022 8.819072 10.875188 2.595990 7.952587 31 C 6.474974 9.978675 12.060548 1.158044 9.282770 32 H 3.328705 4.933721 5.913555 10.941296 2.140816 33 H 3.035341 2.721090 4.204858 9.489650 2.159667 34 H 3.997055 3.302526 3.914460 11.067823 2.200609 35 H 2.751847 5.337166 7.093669 9.272208 2.809910 36 H 4.032472 5.492048 6.787185 11.025319 2.769113 37 H 3.215201 6.409155 7.848763 10.085281 3.494348 38 H 3.798356 2.055040 4.152648 9.742025 1.936747 39 H 5.212523 3.576126 4.907210 11.446013 2.725015 40 H 7.583192 5.776614 5.184808 15.052143 4.715175 41 H 7.523305 5.202403 5.604500 13.909116 4.717944 42 H 6.401390 3.226317 2.155155 13.074433 3.916609 43 H 3.358685 7.324025 8.676296 7.724977 5.770638 44 H 7.265856 2.101910 2.150981 12.362283 4.910845 45 H 4.092469 8.464414 10.136073 5.635982 7.100384 46 H 2.469717 5.934298 8.093882 5.651557 4.806058 47 H 5.842800 9.922946 11.779013 3.488852 8.902505 48 H 4.861627 7.895474 10.096611 3.487799 7.224750 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902219 3.059924 0.000000 15 C 1.507532 2.889381 3.861649 2.489867 0.000000 16 C 3.167263 3.064963 1.393635 3.840997 4.494029 17 C 3.548533 3.660884 1.395490 3.583317 4.888722 18 C 3.670965 4.424875 5.880402 4.269853 2.216356 19 C 4.441314 4.372701 2.449605 4.854398 5.829364 20 C 4.723043 4.816340 2.436794 4.643026 6.144893 21 C 4.797913 2.527950 3.431176 6.002976 5.393875 22 C 3.914111 4.506011 6.162182 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162054 6.512678 24 C 4.940031 5.572420 7.019641 5.312298 3.585314 25 C 5.598239 3.473840 4.010422 6.515944 6.180156 26 C 6.159268 6.717895 8.317089 6.569238 4.720256 27 C 5.225181 5.824327 7.024706 5.364632 4.127704 28 C 7.354373 7.857415 9.422434 7.643465 5.971426 29 C 6.588558 7.106038 8.298935 6.631651 5.513349 30 C 7.537473 8.025552 9.413559 7.669341 6.301404 31 C 8.921391 9.363512 10.722139 8.981344 7.721544 32 H 1.095004 2.806622 2.643401 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189651 2.642378 34 H 2.721649 1.089879 2.897611 4.203669 3.033274 35 H 2.160537 4.172174 3.510139 1.090486 2.737816 36 H 2.170088 4.239850 2.691134 1.092347 3.443567 37 H 2.162246 4.697344 4.010190 1.092017 2.722436 38 H 3.227512 2.449939 2.685972 3.766267 3.750240 39 H 3.735002 3.917208 2.133553 3.577346 4.908379 40 H 5.159448 5.044433 3.426071 5.646115 6.479831 41 H 5.604011 5.735713 3.423558 5.339396 6.999063 42 H 4.942003 2.860827 3.752135 6.229924 5.528637 43 H 4.948877 5.363725 7.158860 5.825770 3.494298 44 H 6.457713 4.456933 4.797644 7.243118 7.037778 45 H 6.334154 6.888086 8.583634 6.863301 4.839146 46 H 4.580802 5.215192 6.173494 4.623050 3.727916 47 H 8.291573 8.765492 10.410273 8.612235 6.866428 48 H 7.060302 7.543134 8.550196 6.972274 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634289 6.767525 0.000000 19 C 1.383896 2.789571 7.991637 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402089 4.185385 6.869794 4.129215 4.805175 22 C 6.652094 7.247078 1.368373 8.007701 8.521405 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910836 7.745808 1.475049 9.258105 9.116974 25 C 4.534241 4.153603 7.384463 5.130802 4.785973 26 C 9.125758 9.106621 2.508054 10.487243 10.473691 27 C 8.099191 7.516199 2.484380 9.395348 8.888536 28 C 10.321736 10.101018 3.778911 11.674635 11.479455 29 C 9.422679 8.687732 3.763800 10.700483 10.047370 30 C 10.454060 9.913450 4.266663 11.770852 11.286157 31 C 11.808058 11.139156 5.704593 13.109400 12.500493 32 H 2.765943 3.846520 4.315012 3.985858 4.811410 33 H 4.123113 4.471008 3.659643 5.449166 5.722613 34 H 2.942032 4.210160 4.680618 4.229905 5.209975 35 H 4.551629 3.774520 4.071403 5.567814 4.933609 36 H 3.381432 2.958684 5.335339 4.156502 3.803194 37 H 4.574520 4.589582 4.290078 5.532194 5.540492 38 H 3.962717 2.851587 4.917877 5.012652 4.165620 39 H 3.355049 1.083638 6.547199 3.873173 2.148358 40 H 2.153591 3.872204 8.656403 1.082680 3.413385 41 H 3.839208 2.167391 8.869644 3.400547 1.083203 42 H 3.335500 4.693758 7.094876 3.997530 5.205007 43 H 7.567636 8.282154 2.213682 8.914732 9.544903 44 H 5.408490 4.672904 8.125113 5.877457 5.188539 45 H 9.249205 9.498284 2.735439 10.614041 10.840232 46 H 7.330483 6.551087 2.673395 8.581721 7.912431 47 H 11.257775 11.134433 4.655195 12.619611 12.511557 48 H 9.761859 8.771609 4.633866 10.983982 10.096334 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756604 8.826064 0.000000 24 C 7.934305 2.536679 9.768363 0.000000 25 C 2.091511 7.702244 5.217841 8.162780 0.000000 26 C 9.018197 3.022598 11.072161 1.401364 9.328271 27 C 8.099913 3.766748 9.714103 1.400856 7.980278 28 C 10.094469 4.404393 12.174936 2.421960 10.202374 29 C 9.280689 4.948082 10.948937 2.422023 8.981672 30 C 10.212157 5.203032 12.118500 2.791753 10.044066 31 C 11.474481 6.616784 13.395527 4.229699 11.162993 32 H 4.769775 4.230504 4.838544 5.697218 5.924846 33 H 3.245746 3.817195 6.102060 4.692255 3.888670 34 H 2.642763 4.444628 5.188141 5.971774 4.134688 35 H 6.321321 4.869947 5.694312 4.863364 6.510841 36 H 5.984576 5.798469 4.302639 6.375297 6.461715 37 H 6.875164 4.677855 5.930696 5.330845 7.535786 38 H 3.770893 5.622256 5.057092 5.622973 3.251051 39 H 4.680618 7.217170 3.372270 7.354252 4.238210 40 H 4.581337 8.524373 2.163054 9.986762 5.829421 41 H 5.641984 9.388801 2.141532 9.781220 5.300252 42 H 1.081185 6.861758 4.882281 8.273478 3.152428 43 H 7.557380 1.079922 9.796670 2.941686 8.488273 44 H 3.135850 8.551626 5.751294 8.774873 1.080504 45 H 9.162866 2.726987 11.317248 2.161991 9.694856 46 H 7.454487 4.031055 8.803276 2.146684 7.218469 47 H 10.968966 5.068214 13.169589 3.406310 11.139187 48 H 9.609809 5.890327 11.100706 3.406704 9.085770 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805519 6.152506 8.075686 7.531522 8.391745 33 H 5.792517 4.971214 6.891896 6.215519 7.072668 34 H 7.002688 6.439288 8.235035 7.760553 8.567870 35 H 6.183713 4.662356 7.124142 5.845696 6.978168 36 H 7.651017 6.349344 8.708650 7.584867 8.678722 37 H 6.461446 5.534681 7.555075 6.775412 7.690735 38 H 6.961921 5.266987 7.824666 6.356917 7.560508 39 H 8.745061 6.945526 9.631529 8.025129 9.310920 40 H 11.157686 10.230719 12.393444 11.562688 12.577938 41 H 11.162475 9.422380 12.094540 10.502177 11.793671 42 H 9.287605 8.600458 10.443500 9.835928 10.691507 43 H 2.916140 4.304226 4.246813 5.302406 5.276913 44 H 9.947079 8.448375 10.720366 9.340812 10.442120 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398283 3.329255 0.000000 34 H 9.946554 2.562212 1.782545 0.000000 35 H 8.226752 3.061651 4.269408 4.699610 0.000000 36 H 9.963286 2.502437 4.747913 4.521919 1.777485 37 H 9.003338 2.488116 4.909121 4.831506 1.774753 38 H 8.740967 4.038715 2.567895 3.507069 3.450580 39 H 10.467911 4.300901 4.513773 4.670746 3.444591 40 H 13.942979 4.520697 6.127514 4.696287 6.453971 41 H 12.943892 5.785596 6.577219 6.217412 5.484796 42 H 12.000532 4.678440 3.636494 2.534680 6.707167 43 H 6.618983 5.166602 4.632108 5.206469 5.932544 44 H 11.472934 6.864984 4.778288 5.186482 7.124800 45 H 4.587358 6.825824 5.997103 7.006769 6.639126 46 H 4.600729 5.592535 4.467553 5.939361 3.821993 47 H 2.674336 8.951070 7.786649 9.075144 8.138857 48 H 2.673181 8.067942 6.701129 8.300408 6.074102 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963686 4.801170 0.000000 39 H 3.095279 4.632511 2.390032 0.000000 40 H 4.975805 6.201102 5.988401 4.955787 0.000000 41 H 4.460372 6.230051 4.724909 2.501819 4.297649 42 H 6.205314 6.991512 4.582180 5.346308 4.212425 43 H 6.842731 5.654999 6.600580 8.272129 9.365264 44 H 7.148474 8.296885 3.768108 4.599096 6.604726 45 H 7.950758 6.661137 7.482046 9.248882 11.196668 46 H 5.533250 4.945377 4.345630 5.923616 9.468719 47 H 9.688932 8.460587 8.858958 10.691142 13.301304 48 H 7.840351 7.199162 6.449370 8.003743 11.902738 41 42 43 44 45 41 H 0.000000 42 H 6.127969 0.000000 43 H 10.431176 7.512985 0.000000 44 H 5.503112 4.168857 9.340966 0.000000 45 H 11.600626 9.310515 2.267144 10.392970 0.000000 46 H 8.400491 8.022377 4.774015 7.654953 4.295394 47 H 13.147679 11.271209 4.702812 11.667677 2.461277 48 H 10.446562 10.255557 6.322275 9.330401 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732571400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000789 -0.000003171 -0.000001991 2 9 0.000000519 -0.000002425 -0.000000112 3 9 -0.000000297 0.000001274 0.000000609 4 8 -0.000000323 0.000001410 0.000000674 5 7 0.000000085 -0.000001090 0.000003191 6 7 0.000000201 -0.000000176 -0.000001552 7 7 -0.000000393 0.000000193 0.000004029 8 7 -0.000000135 -0.000001267 0.000005320 9 7 -0.000000515 0.000002742 -0.000001081 10 6 -0.000000061 0.000000017 0.000000208 11 6 0.000000203 -0.000000442 -0.000001578 12 6 0.000000184 -0.000001401 0.000001471 13 6 -0.000000056 0.000000320 0.000000374 14 6 -0.000000039 0.000001045 -0.000002719 15 6 0.000000220 -0.000001119 -0.000001620 16 6 0.000000170 -0.000000859 0.000000047 17 6 -0.000000401 0.000001912 0.000000693 18 6 0.000000440 -0.000001124 -0.000001628 19 6 0.000000117 -0.000000610 0.000000260 20 6 -0.000000491 0.000002260 0.000000720 21 6 0.000000180 -0.000002031 0.000003822 22 6 0.000000644 -0.000002739 -0.000002034 23 6 -0.000000264 0.000000998 0.000000538 24 6 0.000000131 -0.000000321 -0.000001576 25 6 -0.000000239 0.000000164 0.000005190 26 6 0.000000283 -0.000001118 -0.000002037 27 6 -0.000000151 0.000001312 -0.000000997 28 6 0.000000179 -0.000000385 -0.000001776 29 6 -0.000000498 0.000002116 -0.000000988 30 6 -0.000000292 0.000001244 -0.000001278 31 6 -0.000000165 0.000002150 -0.000001249 32 1 0.000000416 -0.000001433 -0.000001915 33 1 0.000000184 -0.000001450 0.000001590 34 1 0.000000464 -0.000002581 0.000001046 35 1 -0.000000260 0.000001999 -0.000002405 36 1 -0.000000139 0.000001482 -0.000002708 37 1 0.000000110 0.000000649 -0.000004030 38 1 -0.000000433 0.000001524 0.000001874 39 1 -0.000000651 0.000002911 0.000000810 40 1 0.000000311 -0.000001597 0.000000050 41 1 -0.000000761 0.000003482 0.000000978 42 1 0.000000440 -0.000003136 0.000003445 43 1 0.000000872 -0.000003747 -0.000002043 44 1 -0.000000607 0.000001053 0.000006213 45 1 0.000000647 -0.000002396 -0.000002397 46 1 -0.000000331 0.000001968 -0.000000753 47 1 0.000000348 -0.000000998 -0.000002170 48 1 -0.000000633 0.000003389 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000024 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= -6.28D-11 DEPred=-4.53D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.15017086D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88214 0.11786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29676 -0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64819 R41 2.64723 -0.00000 -0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71733 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 -0.00000 -0.00000 0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 -0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11792 -0.00000 -0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 -0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A71 2.07697 -0.00000 0.00000 -0.00000 0.00000 2.07697 A72 2.10571 0.00000 -0.00000 0.00000 0.00000 2.10571 A73 2.07695 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0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.559072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550708 2.613054 2 9 0 -3.555453 -0.924256 1.740465 3 9 0 -6.938806 -0.986723 -1.491108 4 8 0 -0.783508 0.306789 -1.221888 5 7 0 -2.203771 2.004656 0.784452 6 7 0 1.569201 -1.036958 0.238671 7 7 0 -1.994664 2.742592 -0.325355 8 7 0 -3.829704 3.466308 0.764773 9 7 0 8.696812 0.780438 -1.731125 10 6 0 -1.506663 -0.179505 -0.116724 11 6 0 -0.867569 -1.537874 0.290954 12 6 0 -1.387726 0.834068 1.046882 13 6 0 -2.976278 -0.397520 -0.489787 14 6 0 -0.783458 -2.491146 -0.903791 15 6 0 0.498717 -1.349545 0.899597 16 6 0 -3.934628 -0.764321 0.453210 17 6 0 -3.420334 -0.237618 -1.803041 18 6 0 2.669095 -0.932664 1.066654 19 6 0 -5.270064 -0.968417 0.153010 20 6 0 -4.752108 -0.433398 -2.158052 21 6 0 -3.306585 2.438605 1.412905 22 6 0 2.416190 -1.173744 2.389667 23 6 0 -5.651870 -0.795528 -1.168813 24 6 0 3.973879 -0.574160 0.479473 25 6 0 -2.993487 3.608016 -0.292634 26 6 0 5.158071 -0.666483 1.223105 27 6 0 4.034237 -0.131896 -0.848367 28 6 0 6.375324 -0.316940 0.660558 29 6 0 5.247045 0.218656 -1.422286 30 6 0 6.420951 0.127808 -0.666374 31 6 0 7.681611 0.489300 -1.256078 32 1 0 -1.519502 -1.969438 1.057615 33 1 0 -0.343392 1.144276 1.131701 34 1 0 -1.718769 0.407376 1.993551 35 1 0 -0.125092 -2.073268 -1.666085 36 1 0 -1.773502 -2.650988 -1.336788 37 1 0 -0.383543 -3.455399 -0.583188 38 1 0 -1.026493 1.241667 -1.341752 39 1 0 -2.695120 0.039218 -2.559149 40 1 0 -5.980298 -1.248868 0.920545 41 1 0 -5.093714 -0.310282 -3.178579 42 1 0 -3.674634 1.985561 2.322989 43 1 0 3.095482 -1.143393 3.228638 44 1 0 -3.115052 4.364786 -1.054219 45 1 0 5.135350 -1.025126 2.246340 46 1 0 3.117361 -0.064650 -1.421850 47 1 0 7.289546 -0.391583 1.238397 48 1 0 5.290701 0.563095 -2.449395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740718 4.679107 0.000000 4 O 4.531307 4.239656 6.295503 0.000000 5 N 4.975476 3.364450 6.045418 2.987524 0.000000 6 N 2.561247 5.341364 8.682215 3.078007 4.876947 7 N 5.885813 4.488814 6.301691 2.864229 1.349055 8 N 7.044991 4.506022 5.880902 4.817540 2.186429 9 N 9.345259 12.848187 15.736996 9.505794 11.253868 10 C 3.802595 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351333 2.387161 3.818179 12 C 3.569787 2.876073 6.369550 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826819 14 C 3.953244 4.138985 6.363689 2.815959 5.007963 15 C 1.744572 4.162238 7.820733 2.981316 4.308987 16 C 5.225162 1.351436 3.585376 3.725961 3.282197 17 C 6.219566 3.611948 3.610832 2.754446 3.633585 18 C 2.535022 6.260917 9.942677 4.323671 5.696692 19 C 6.536526 2.337062 2.342682 4.862683 4.317411 20 C 7.373672 4.107476 2.352155 4.144160 4.593088 21 C 5.820163 3.387929 5.775742 4.225245 1.341441 22 C 1.715290 6.012006 10.129726 5.047115 5.832922 23 C 7.480430 3.588236 1.340386 4.991880 4.852387 24 C 3.981068 7.642219 11.096851 5.128687 6.701243 25 C 7.009116 4.999079 6.173614 4.079905 2.086752 26 C 4.698521 8.732675 12.401772 6.498277 7.843731 27 C 4.972868 8.058118 11.025041 4.852074 6.792915 28 C 6.073786 10.007765 13.503494 7.428426 8.888534 29 C 6.290297 9.423015 12.245516 6.034526 7.973340 30 C 6.755976 10.316411 13.431511 7.228060 8.945014 31 C 8.189677 11.715332 14.696615 8.467155 10.206901 32 H 2.789423 2.388260 6.068820 3.304396 4.041814 33 H 3.266495 3.868688 7.410787 2.536625 2.078905 34 H 3.217349 2.282696 6.429241 3.350206 2.061176 35 H 4.400411 4.969124 6.902021 2.509082 5.191869 36 H 4.818653 3.953029 5.428992 3.121176 5.134181 37 H 3.891851 4.676223 7.063296 3.836922 5.915731 38 H 5.159612 4.537282 6.320086 0.973348 2.547328 39 H 6.418900 4.489447 4.494680 2.348216 3.909480 40 H 6.953978 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423682 42 H 5.677668 2.969945 5.834092 4.872683 2.128590 43 H 2.451439 6.818916 11.089972 6.079208 6.630711 44 H 7.964988 5.998181 6.591709 4.683114 3.127517 45 H 4.424202 8.706098 12.639432 6.988239 8.073375 46 H 4.904721 7.434084 10.098590 3.923612 6.120804 47 H 6.774718 10.869674 14.500014 8.468466 9.801586 48 H 7.116434 9.900585 12.364510 6.202296 8.288726 6 7 8 9 10 6 N 0.000000 7 N 5.225348 0.000000 8 N 7.050132 2.253778 0.000000 9 N 7.614845 10.960561 13.052088 0.000000 10 C 3.212860 2.969903 4.411974 10.374906 0.000000 11 C 2.488273 4.469068 5.834431 10.046928 1.555572 12 C 3.591290 2.427730 3.601601 10.460311 1.547726 13 C 4.647679 3.294072 4.151075 11.797862 1.531821 14 C 2.992472 5.403113 6.896012 10.062965 2.546799 15 C 1.296329 4.946013 6.476562 8.869401 2.534453 16 C 5.514752 4.082653 4.243383 12.911656 2.561610 17 C 5.450046 3.619080 4.525519 12.160051 2.551310 18 C 1.380651 6.098840 7.853437 6.862628 4.405063 19 C 6.840146 4.972793 4.702731 14.201482 3.854650 20 C 6.787305 4.587939 4.959984 13.510333 3.842446 21 C 6.101775 2.198885 1.322839 12.518626 3.526186 22 C 2.315790 6.493432 7.948682 7.761828 4.760176 23 C 7.360922 5.157990 5.022180 14.445917 4.320777 24 C 2.460618 6.875471 8.792195 5.387743 5.526983 25 C 6.532702 1.321998 1.355526 12.113115 4.072703 26 C 3.739833 8.073484 9.903036 4.831536 6.815495 27 C 2.842039 6.699542 8.797207 4.832310 5.589198 28 C 4.878036 8.966017 10.884229 3.509087 7.921413 29 C 4.226332 7.746991 9.885234 3.508827 6.890254 30 C 5.071021 8.819068 10.875187 2.595990 7.952586 31 C 6.474974 9.978670 12.060546 1.158044 9.282769 32 H 3.328705 4.933722 5.913554 10.941296 2.140817 33 H 3.035341 2.721089 4.204859 9.489649 2.159667 34 H 3.997056 3.302526 3.914461 11.067824 2.200609 35 H 2.751848 5.337168 7.093668 9.272209 2.809910 36 H 4.032472 5.492050 6.787182 11.025320 2.769113 37 H 3.215202 6.409156 7.848761 10.085283 3.494348 38 H 3.798355 2.055041 4.152646 9.742022 1.936747 39 H 5.212522 3.576129 4.907207 11.446010 2.725015 40 H 7.583192 5.776617 5.184806 15.052143 4.715175 41 H 7.523304 5.202407 5.604496 13.909112 4.717944 42 H 6.401391 3.226317 2.155155 13.074434 3.916607 43 H 3.358684 7.324024 8.676300 7.724977 5.770638 44 H 7.265854 2.101910 2.150981 12.362277 4.910845 45 H 4.092468 8.464421 10.136085 5.635982 7.100386 46 H 2.469719 5.934282 8.093868 5.651557 4.806053 47 H 5.842799 9.922950 11.779022 3.488852 8.902507 48 H 4.861628 7.895461 10.096599 3.487799 7.224747 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059923 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840995 4.494029 17 C 3.548533 3.660884 1.395490 3.583316 4.888722 18 C 3.670965 4.424876 5.880402 4.269853 2.216356 19 C 4.441314 4.372701 2.449605 4.854397 5.829365 20 C 4.723042 4.816340 2.436794 4.643024 6.144893 21 C 4.797912 2.527950 3.431173 6.002974 5.393876 22 C 3.914111 4.506013 6.162182 4.777045 2.434731 23 C 5.056830 5.074230 2.788956 5.162053 6.512678 24 C 4.940031 5.572420 7.019641 5.312299 3.585314 25 C 5.598239 3.473840 4.010422 6.515944 6.180156 26 C 6.159267 6.717899 8.317090 6.569236 4.720255 27 C 5.225182 5.824323 7.024703 5.364636 4.127704 28 C 7.354373 7.857418 9.422434 7.643463 5.971426 29 C 6.588558 7.106034 8.298932 6.631654 5.513349 30 C 7.537473 8.025552 9.413558 7.669341 6.301403 31 C 8.921391 9.363512 10.722138 8.981345 7.721544 32 H 1.095004 2.806622 2.643402 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721650 1.089879 2.897612 4.203669 3.033275 35 H 2.160537 4.172174 3.510138 1.090486 2.737816 36 H 2.170088 4.239850 2.691133 1.092347 3.443567 37 H 2.162246 4.697344 4.010190 1.092017 2.722436 38 H 3.227512 2.449939 2.685972 3.766268 3.750239 39 H 3.735002 3.917209 2.133553 3.577346 4.908378 40 H 5.159448 5.044433 3.426071 5.646114 6.479831 41 H 5.604011 5.735713 3.423558 5.339395 6.999063 42 H 4.942001 2.860827 3.752131 6.229921 5.528638 43 H 4.948877 5.363726 7.158860 5.825769 3.494298 44 H 6.457713 4.456933 4.797646 7.243119 7.037778 45 H 6.334153 6.888093 8.583635 6.863296 4.839145 46 H 4.580803 5.215184 6.173491 4.623058 3.727917 47 H 8.291572 8.765497 10.410274 8.612232 6.866428 48 H 7.060303 7.543127 8.550193 6.972280 6.151183 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383896 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402086 4.185382 6.869796 4.129211 4.805171 22 C 6.652095 7.247078 1.368373 8.007702 8.521405 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910836 7.745807 1.475049 9.258105 9.116973 25 C 4.534243 4.153604 7.384462 5.130803 4.785975 26 C 9.125759 9.106620 2.508054 10.487244 10.473691 27 C 8.099189 7.516196 2.484380 9.395347 8.888533 28 C 10.321737 10.101017 3.778911 11.674635 11.479454 29 C 9.422677 8.687729 3.763800 10.700481 10.047367 30 C 10.454060 9.913447 4.266663 11.770851 11.286155 31 C 11.808057 11.139154 5.704593 13.109399 12.500491 32 H 2.765944 3.846520 4.315012 3.985859 4.811410 33 H 4.123113 4.471008 3.659643 5.449166 5.722613 34 H 2.942032 4.210160 4.680620 4.229905 5.209975 35 H 4.551628 3.774518 4.071403 5.567813 4.933607 36 H 3.381430 2.958683 5.335339 4.156500 3.803192 37 H 4.574519 4.589581 4.290078 5.532193 5.540491 38 H 3.962717 2.851587 4.917876 5.012653 4.165620 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656404 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400548 1.083203 42 H 3.335494 4.693753 7.094879 3.997523 5.205001 43 H 7.567638 8.282154 2.213682 8.914734 9.544903 44 H 5.408491 4.672906 8.125112 5.877460 5.188542 45 H 9.249207 9.498284 2.735439 10.614043 10.840232 46 H 7.330480 6.551083 2.673395 8.581718 7.912428 47 H 11.257776 11.134432 4.655194 12.619612 12.511556 48 H 9.761856 8.771605 4.633866 10.983980 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756600 8.826065 0.000000 24 C 7.934306 2.536679 9.768362 0.000000 25 C 2.091511 7.702245 5.217843 8.162778 0.000000 26 C 9.018204 3.022598 11.072161 1.401364 9.328275 27 C 8.099907 3.766747 9.714101 1.400856 7.980269 28 C 10.094475 4.404393 12.174935 2.421960 10.202377 29 C 9.280683 4.948081 10.948935 2.422023 8.981662 30 C 10.212157 5.203031 12.118498 2.791753 10.044062 31 C 11.474481 6.616784 13.395525 4.229699 11.162989 32 H 4.769774 4.230504 4.838544 5.697218 5.924846 33 H 3.245747 3.817196 6.102060 4.692255 3.888670 34 H 2.642763 4.444630 5.188141 5.971775 4.134688 35 H 6.321319 4.869947 5.694310 4.863364 6.510841 36 H 5.984573 5.798468 4.302637 6.375297 6.461715 37 H 6.875162 4.677855 5.930695 5.330846 7.535786 38 H 3.770891 5.622256 5.057093 5.622972 3.251050 39 H 4.680615 7.217169 3.372270 7.354251 4.238211 40 H 4.581334 8.524375 2.163054 9.986762 5.829423 41 H 5.641980 9.388801 2.141532 9.781218 5.300254 42 H 1.081185 6.861763 4.882274 8.273480 3.152428 43 H 7.557384 1.079922 9.796671 2.941686 8.488274 44 H 3.135850 8.551626 5.751297 8.774871 1.080504 45 H 9.162877 2.726988 11.317248 2.161991 9.694864 46 H 7.454476 4.031053 8.803274 2.146684 7.218454 47 H 10.968975 5.068215 13.169589 3.406310 11.139193 48 H 9.609799 5.890327 11.100703 3.406705 9.085755 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805518 6.152507 8.075685 7.531523 8.391744 33 H 5.792521 4.971209 6.891900 6.215514 7.072667 34 H 7.002692 6.439285 8.235039 7.760550 8.567871 35 H 6.183711 4.662360 7.124140 5.845700 6.978169 36 H 7.651015 6.349348 8.708648 7.584870 8.678723 37 H 6.461443 5.534688 7.555073 6.775418 7.690737 38 H 6.961922 5.266981 7.824666 6.356911 7.560505 39 H 8.745059 6.945523 9.631527 8.025126 9.310918 40 H 11.157687 10.230717 12.393445 11.562687 12.577938 41 H 11.162473 9.422377 12.094538 10.502173 11.793668 42 H 9.287613 8.600454 10.443507 9.835924 10.691509 43 H 2.916142 4.304225 4.246814 5.302405 5.276913 44 H 9.947082 8.448365 10.720367 9.340801 10.442115 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398283 3.329254 0.000000 34 H 9.946554 2.562212 1.782545 0.000000 35 H 8.226753 3.061651 4.269409 4.699611 0.000000 36 H 9.963287 2.502437 4.747913 4.521918 1.777485 37 H 9.003340 2.488116 4.909121 4.831506 1.774753 38 H 8.740964 4.038715 2.567895 3.507069 3.450581 39 H 10.467908 4.300902 4.513773 4.670746 3.444590 40 H 13.942979 4.520698 6.127514 4.696287 6.453970 41 H 12.943889 5.785597 6.577219 6.217412 5.484794 42 H 12.000533 4.678438 3.636495 2.534680 6.707164 43 H 6.618983 5.166601 4.632108 5.206471 5.932544 44 H 11.472928 6.864985 4.778288 5.186482 7.124801 45 H 4.587358 6.825823 5.997111 7.006777 6.639121 46 H 4.600729 5.592537 4.467543 5.939354 3.822003 47 H 2.674336 8.951069 7.786655 9.075150 8.138854 48 H 2.673181 8.067944 6.701121 8.300403 6.074109 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963687 4.801170 0.000000 39 H 3.095279 4.632510 2.390032 0.000000 40 H 4.975803 6.201101 5.988401 4.955787 0.000000 41 H 4.460371 6.230050 4.724909 2.501819 4.297649 42 H 6.205309 6.991509 4.582178 5.346304 4.212419 43 H 6.842731 5.654999 6.600580 8.272128 9.365266 44 H 7.148475 8.296886 3.768107 4.599098 6.604729 45 H 7.950753 6.661129 7.482049 9.248881 11.196670 46 H 5.533257 4.945389 4.345619 5.923611 9.468716 47 H 9.688929 8.460582 8.858960 10.691141 13.301306 48 H 7.840357 7.199172 6.449362 8.003738 11.902736 41 42 43 44 45 41 H 0.000000 42 H 6.127963 0.000000 43 H 10.431176 7.512990 0.000000 44 H 5.503115 4.168857 9.340965 0.000000 45 H 11.600625 9.310528 2.267148 10.392978 0.000000 46 H 8.400488 8.022367 4.774013 7.654935 4.295394 47 H 13.147677 11.271220 4.702813 11.667682 2.461277 48 H 10.446558 10.255549 6.322273 9.330384 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732826662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000761 -0.000003149 -0.000002009 2 9 0.000000497 -0.000002421 -0.000000186 3 9 -0.000000308 0.000001286 0.000000610 4 8 -0.000000308 0.000001426 0.000000669 5 7 0.000000065 -0.000001206 0.000003077 6 7 -0.000000060 -0.000000194 -0.000001526 7 7 -0.000000234 0.000000262 0.000003947 8 7 -0.000000059 -0.000001260 0.000005260 9 7 -0.000000542 0.000002750 -0.000001056 10 6 -0.000000037 0.000000020 0.000000285 11 6 0.000000212 -0.000000410 -0.000001536 12 6 0.000000201 -0.000001426 0.000001472 13 6 -0.000000126 0.000000349 0.000000351 14 6 -0.000000030 0.000001013 -0.000002752 15 6 0.000000491 -0.000001078 -0.000001733 16 6 0.000000174 -0.000000877 0.000000187 17 6 -0.000000421 0.000001923 0.000000658 18 6 0.000000206 -0.000001140 -0.000001746 19 6 0.000000124 -0.000000602 0.000000210 20 6 -0.000000523 0.000002258 0.000000745 21 6 0.000000141 -0.000001959 0.000003916 22 6 0.000000678 -0.000002814 -0.000001776 23 6 -0.000000209 0.000000978 0.000000533 24 6 0.000000219 -0.000000311 -0.000001565 25 6 -0.000000386 0.000000086 0.000005294 26 6 0.000000480 -0.000001106 -0.000001938 27 6 -0.000000205 0.000001342 -0.000001187 28 6 0.000000159 -0.000000293 -0.000001983 29 6 -0.000000197 0.000002088 -0.000000849 30 6 -0.000000120 0.000001297 -0.000001351 31 6 -0.000000470 0.000002046 -0.000001142 32 1 0.000000387 -0.000001429 -0.000001917 33 1 0.000000186 -0.000001426 0.000001588 34 1 0.000000459 -0.000002587 0.000001015 35 1 -0.000000260 0.000002005 -0.000002393 36 1 -0.000000137 0.000001477 -0.000002705 37 1 0.000000109 0.000000669 -0.000004031 38 1 -0.000000426 0.000001546 0.000001880 39 1 -0.000000639 0.000002911 0.000000820 40 1 0.000000320 -0.000001600 0.000000057 41 1 -0.000000765 0.000003490 0.000000979 42 1 0.000000406 -0.000003154 0.000003448 43 1 0.000000895 -0.000003741 -0.000002044 44 1 -0.000000588 0.000001026 0.000006223 45 1 0.000000612 -0.000002364 -0.000002392 46 1 -0.000000370 0.000001925 -0.000000746 47 1 0.000000306 -0.000000968 -0.000002156 48 1 -0.000000668 0.000003346 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000039 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= -2.41D-11 DEPred=-1.56D-12 R= 1.55D+01 Trust test= 1.55D+01 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.12503177D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 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0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.664117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550731 2.613046 2 9 0 -3.555451 -0.924280 1.740459 3 9 0 -6.938809 -0.986689 -1.491110 4 8 0 -0.783504 0.306794 -1.221881 5 7 0 -2.203766 2.004648 0.784469 6 7 0 1.569201 -1.036964 0.238668 7 7 0 -1.994645 2.742598 -0.325327 8 7 0 -3.829705 3.466293 0.764781 9 7 0 8.696805 0.780452 -1.731130 10 6 0 -1.506661 -0.179508 -0.116721 11 6 0 -0.867570 -1.537880 0.290947 12 6 0 -1.387724 0.834056 1.046893 13 6 0 -2.976277 -0.397516 -0.489787 14 6 0 -0.783460 -2.491144 -0.903805 15 6 0 0.498717 -1.349557 0.899591 16 6 0 -3.934627 -0.764326 0.453206 17 6 0 -3.420334 -0.237592 -1.803038 18 6 0 2.669094 -0.932673 1.066650 19 6 0 -5.270065 -0.968413 0.153005 20 6 0 -4.752109 -0.433362 -2.158049 21 6 0 -3.306592 2.438585 1.412910 22 6 0 2.416189 -1.173765 2.389662 23 6 0 -5.651871 -0.795503 -1.168815 24 6 0 3.973878 -0.574165 0.479470 25 6 0 -2.993474 3.608016 -0.292613 26 6 0 5.158060 -0.666395 1.223130 27 6 0 4.034246 -0.131988 -0.848399 28 6 0 6.375311 -0.316850 0.660582 29 6 0 5.247054 0.218566 -1.422319 30 6 0 6.420948 0.127809 -0.666379 31 6 0 7.681606 0.489307 -1.256083 32 1 0 -1.519503 -1.969449 1.057606 33 1 0 -0.343390 1.144261 1.131718 34 1 0 -1.718773 0.407358 1.993557 35 1 0 -0.125092 -2.073262 -1.666095 36 1 0 -1.773504 -2.650980 -1.336804 37 1 0 -0.383548 -3.455400 -0.583209 38 1 0 -1.026483 1.241675 -1.341735 39 1 0 -2.695120 0.039253 -2.559142 40 1 0 -5.980298 -1.248873 0.920537 41 1 0 -5.093717 -0.310229 -3.178574 42 1 0 -3.674653 1.985529 2.322982 43 1 0 3.095482 -1.143425 3.228633 44 1 0 -3.115031 4.364794 -1.054190 45 1 0 5.135333 -1.024962 2.246391 46 1 0 3.117379 -0.064811 -1.421903 47 1 0 7.289524 -0.391419 1.238445 48 1 0 5.290717 0.562936 -2.449451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445007 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531304 4.239657 6.295503 0.000000 5 N 4.975475 3.364460 6.045411 2.987522 0.000000 6 N 2.561246 5.341360 8.682217 3.078004 4.876943 7 N 5.885808 4.488829 6.301697 2.864229 1.349055 8 N 7.044993 4.506028 5.880869 4.817530 2.186429 9 N 9.345261 12.848184 15.736989 9.505785 11.253859 10 C 3.802594 2.863799 5.661158 1.407417 2.463459 11 C 2.834462 3.114851 6.351337 2.387160 3.818178 12 C 3.569786 2.876077 6.369546 2.406330 1.450887 13 C 4.990080 2.363666 4.129338 2.416664 2.826816 14 C 3.953244 4.138977 6.363697 2.815960 5.007962 15 C 1.744572 4.162235 7.820737 2.981314 4.308986 16 C 5.225162 1.351436 3.585376 3.725961 3.282199 17 C 6.219569 3.611948 3.610832 2.754446 3.633575 18 C 2.535022 6.260915 9.942679 4.323666 5.696687 19 C 6.536527 2.337062 2.342681 4.862683 4.317410 20 C 7.373676 4.107476 2.352155 4.144161 4.593077 21 C 5.820167 3.387932 5.775711 4.225236 1.341441 22 C 1.715290 6.012004 10.129728 5.047112 5.832918 23 C 7.480433 3.588236 1.340386 4.991880 4.852380 24 C 3.981069 7.642216 11.096851 5.128681 6.701237 25 C 7.009113 4.999090 6.173603 4.079898 2.086751 26 C 4.698521 8.732663 12.401771 6.498258 7.843683 27 C 4.972872 8.058127 11.025041 4.852086 6.792956 28 C 6.073786 10.007754 13.503491 7.428407 8.888490 29 C 6.290301 9.423023 12.245515 6.034533 7.973375 30 C 6.755978 10.316409 13.431508 7.228053 8.945008 31 C 8.189679 11.715329 14.696610 8.467147 10.206893 32 H 2.789423 2.388253 6.068826 3.304396 4.041814 33 H 3.266491 3.868690 7.410784 2.536628 2.078905 34 H 3.217352 2.282697 6.429234 3.350206 2.061176 35 H 4.400410 4.969118 6.902029 2.509083 5.191868 36 H 4.818654 3.953021 5.429001 3.121175 5.134179 37 H 3.891852 4.676213 7.063304 3.836922 5.915730 38 H 5.159606 4.537286 6.320089 0.973348 2.547325 39 H 6.418903 4.489447 4.494680 2.348216 3.909468 40 H 6.953979 2.580216 2.608357 5.832385 4.986593 41 H 8.325989 5.190396 2.590270 4.773604 5.423669 42 H 5.677677 2.969938 5.834046 4.872673 2.128591 43 H 2.451438 6.818914 11.089974 6.079206 6.630710 44 H 7.964984 5.998194 6.591703 4.683108 3.127516 45 H 4.424201 8.706080 12.639434 6.988213 8.073296 46 H 4.904726 7.434103 10.098593 3.923645 6.120892 47 H 6.774718 10.869657 14.500010 8.468441 9.801519 48 H 7.116438 9.900598 12.364508 6.202314 8.288789 6 7 8 9 10 6 N 0.000000 7 N 5.225339 0.000000 8 N 7.050127 2.253778 0.000000 9 N 7.614844 10.960538 13.052079 0.000000 10 C 3.212858 2.969907 4.411965 10.374901 0.000000 11 C 2.488273 4.469069 5.834424 10.046926 1.555572 12 C 3.591288 2.427730 3.601600 10.460307 1.547726 13 C 4.647678 3.294080 4.151060 11.797856 1.531821 14 C 2.992473 5.403116 6.896002 10.062964 2.546799 15 C 1.296329 4.946010 6.476560 8.869401 2.534453 16 C 5.514750 4.082666 4.243374 12.911651 2.561610 17 C 5.450047 3.619081 4.525488 12.160043 2.551310 18 C 1.380651 6.098826 7.853433 6.862629 4.405061 19 C 6.840145 4.972804 4.702715 14.201477 3.854650 20 C 6.787307 4.587941 4.959947 13.510326 3.842446 21 C 6.101773 2.198885 1.322838 12.518623 3.526178 22 C 2.315790 6.493421 7.948683 7.761831 4.760174 23 C 7.360923 5.157997 5.022150 14.445911 4.320777 24 C 2.460618 6.875455 8.792190 5.387743 5.526980 25 C 6.532694 1.321998 1.355525 12.113095 4.072700 26 C 3.739839 8.073421 9.902985 4.831536 6.815480 27 C 2.842032 6.699580 8.797255 4.832310 5.589210 28 C 4.878040 8.965958 10.884180 3.509087 7.921399 29 C 4.226327 7.747021 9.885276 3.508827 6.890263 30 C 5.071021 8.819050 10.875182 2.595990 7.952582 31 C 6.474973 9.978650 12.060539 1.158044 9.282764 32 H 3.328705 4.933725 5.913549 10.941296 2.140817 33 H 3.035339 2.721085 4.204862 9.489647 2.159667 34 H 3.997058 3.302525 3.914461 11.067825 2.200608 35 H 2.751847 5.337170 7.093658 9.272205 2.809911 36 H 4.032473 5.492055 6.787168 11.025316 2.769112 37 H 3.215205 6.409159 7.848752 10.085286 3.494348 38 H 3.798347 2.055040 4.152636 9.742006 1.936748 39 H 5.212524 3.576124 4.907173 11.446001 2.725015 40 H 7.583191 5.776630 5.184795 15.052138 4.715175 41 H 7.523307 5.202405 5.604453 13.909104 4.717944 42 H 6.401393 3.226317 2.155155 13.074441 3.916596 43 H 3.358685 7.324015 8.676305 7.724984 5.770637 44 H 7.265844 2.101910 2.150981 12.362250 4.910843 45 H 4.092480 8.464326 10.135997 5.635981 7.100365 46 H 2.469703 5.934375 8.093964 5.651556 4.806080 47 H 5.842806 9.922864 11.778945 3.488853 8.902486 48 H 4.861619 7.895525 10.096675 3.487798 7.224763 11 12 13 14 15 11 C 0.000000 12 C 2.543245 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902219 3.059924 0.000000 15 C 1.507532 2.889382 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840993 4.494029 17 C 3.548538 3.660880 1.395490 3.583325 4.888725 18 C 3.670965 4.424873 5.880400 4.269855 2.216357 19 C 4.441315 4.372699 2.449605 4.854397 5.829366 20 C 4.723048 4.816336 2.436794 4.643034 6.144897 21 C 4.797906 2.527950 3.431155 6.002965 5.393876 22 C 3.914111 4.506011 6.162182 4.777046 2.434731 23 C 5.056833 5.074227 2.788956 5.162059 6.512681 24 C 4.940031 5.572418 7.019638 5.312300 3.585314 25 C 5.598236 3.473839 4.010418 6.515939 6.180152 26 C 6.159275 6.717865 8.317080 6.569264 4.720261 27 C 5.225174 5.824357 7.024710 5.364604 4.127700 28 C 7.354378 7.857388 9.422423 7.643486 5.971429 29 C 6.588551 7.106062 8.298937 6.631628 5.513345 30 C 7.537472 8.025550 9.413554 7.669341 6.301404 31 C 8.921390 9.363509 10.722133 8.981344 7.721544 32 H 1.095004 2.806621 2.643404 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189652 2.642377 34 H 2.721650 1.089879 2.897608 4.203669 3.033278 35 H 2.160537 4.172175 3.510140 1.090486 2.737815 36 H 2.170088 4.239849 2.691134 1.092347 3.443567 37 H 2.162247 4.697344 4.010191 1.092017 2.722437 38 H 3.227511 2.449937 2.685975 3.766269 3.750235 39 H 3.735009 3.917204 2.133553 3.577358 4.908383 40 H 5.159447 5.044432 3.426071 5.646112 6.479832 41 H 5.604018 5.735708 3.423558 5.339408 6.999068 42 H 4.941993 2.860827 3.752106 6.229908 5.528640 43 H 4.948876 5.363726 7.158860 5.825769 3.494297 44 H 6.457711 4.456932 4.797645 7.243116 7.037773 45 H 6.334168 6.888034 8.583622 6.863347 4.839156 46 H 4.580787 5.215254 6.173507 4.622993 3.727908 47 H 8.291580 8.765450 10.410259 8.612268 6.866433 48 H 7.060290 7.543176 8.550201 6.972235 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634288 6.767524 0.000000 19 C 1.383895 2.789571 7.991637 0.000000 20 C 2.756169 1.392115 8.106927 2.428071 0.000000 21 C 3.402073 4.185353 6.869796 4.129192 4.805138 22 C 6.652095 7.247079 1.368373 8.007703 8.521407 23 C 2.362383 2.386055 8.617110 1.386681 1.385389 24 C 7.910834 7.745805 1.475049 9.258104 9.116972 25 C 4.534246 4.153588 7.384452 5.130803 4.785957 26 C 9.125750 9.106613 2.508055 10.487238 10.473687 27 C 8.099195 7.516199 2.484381 9.395351 8.888535 28 C 10.321728 10.101009 3.778912 11.674628 11.479449 29 C 9.422682 8.687729 3.763801 10.700483 10.047366 30 C 10.454057 9.913443 4.266664 11.770848 11.286151 31 C 11.808053 11.139148 5.704594 13.109395 12.500485 32 H 2.765943 3.846527 4.315012 3.985861 4.811418 33 H 4.123113 4.471006 3.659638 5.449164 5.722610 34 H 2.942029 4.210155 4.680621 4.229900 5.209969 35 H 4.551626 3.774527 4.071403 5.567814 4.933617 36 H 3.381427 2.958693 5.335340 4.156500 3.803204 37 H 4.574516 4.589591 4.290083 5.532193 5.540502 38 H 3.962721 2.851589 4.917865 5.012657 4.165623 39 H 3.355049 1.083638 6.547198 3.873173 2.148359 40 H 2.153591 3.872204 8.656403 1.082680 3.413385 41 H 3.839208 2.167391 8.869645 3.400548 1.083203 42 H 3.335469 4.693718 7.094885 3.997489 5.204958 43 H 7.567637 8.282156 2.213683 8.914734 9.544905 44 H 5.408498 4.672895 8.125098 5.877465 5.188529 45 H 9.249195 9.498277 2.735441 10.614036 10.840230 46 H 7.330494 6.551093 2.673396 8.581728 7.912433 47 H 11.257762 11.134421 4.655195 12.619602 12.511549 48 H 9.761865 8.771608 4.633867 10.983984 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756571 8.826066 0.000000 24 C 7.934306 2.536681 9.768361 0.000000 25 C 2.091511 7.702238 5.217833 8.162765 0.000000 26 C 9.018162 3.022594 11.072158 1.401365 9.328213 27 C 8.099954 3.766755 9.714102 1.400857 7.980312 28 C 10.094437 4.404392 12.174930 2.421961 10.202317 29 C 9.280725 4.948088 10.948934 2.422024 8.981698 30 C 10.212157 5.203035 12.118495 2.791754 10.044047 31 C 11.474480 6.616787 13.395520 4.229700 11.162972 32 H 4.769768 4.230504 4.838550 5.697218 5.924845 33 H 3.245752 3.817191 6.102058 4.692251 3.888669 34 H 2.642764 4.444633 5.188134 5.971777 4.134688 35 H 6.321311 4.869946 5.694316 4.863363 6.510836 36 H 5.984560 5.798469 4.302644 6.375297 6.461709 37 H 6.875154 4.677858 5.930701 5.330851 7.535782 38 H 3.770883 5.622247 5.057096 5.622959 3.251043 39 H 4.680586 7.217171 3.372270 7.354249 4.238188 40 H 4.581319 8.524375 2.163054 9.986761 5.829427 41 H 5.641943 9.388804 2.141532 9.781218 5.300230 42 H 1.081185 6.861774 4.882232 8.273487 3.152428 43 H 7.557393 1.079922 9.796672 2.941690 8.488270 44 H 3.135850 8.551616 5.751293 8.774853 1.080504 45 H 9.162802 2.726978 11.317246 2.161991 9.694768 46 H 7.454566 4.031064 8.803279 2.146684 7.218551 47 H 10.968912 5.068210 13.169582 3.406310 11.139105 48 H 9.609870 5.890335 11.100703 3.406705 9.085828 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152499 8.075692 7.531516 8.391745 33 H 5.792476 4.971255 6.891862 6.215552 7.072666 34 H 7.002666 6.439319 8.235016 7.760579 8.567874 35 H 6.183736 4.662324 7.124160 5.845670 6.978165 36 H 7.651041 6.349317 8.708669 7.584843 8.678721 37 H 6.461488 5.534646 7.555111 6.775383 7.690740 38 H 6.961884 5.267001 7.824629 6.356926 7.560491 39 H 8.745053 6.945526 9.631519 8.025126 9.310912 40 H 11.157682 10.230721 12.393439 11.562689 12.577936 41 H 11.162472 9.422377 12.094534 10.502171 11.793664 42 H 9.287582 8.600503 10.443481 9.835969 10.691518 43 H 2.916133 4.304239 4.246810 5.302418 5.276920 44 H 9.947013 8.448406 10.720299 9.340834 10.442094 45 H 1.084505 3.404045 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800972 0.000000 33 H 8.398281 3.329252 0.000000 34 H 9.946557 2.562211 1.782545 0.000000 35 H 8.226749 3.061651 4.269411 4.699611 0.000000 36 H 9.963284 2.502438 4.747913 4.521917 1.777485 37 H 9.003343 2.488116 4.909121 4.831506 1.774753 38 H 8.740949 4.038715 2.567893 3.507067 3.450583 39 H 10.467901 4.300909 4.513770 4.670741 3.444603 40 H 13.942975 4.520698 6.127513 4.696283 6.453969 41 H 12.943883 5.785605 6.577215 6.217404 5.484807 42 H 12.000541 4.678429 3.636502 2.534682 6.707153 43 H 6.618990 5.166601 4.632105 5.206475 5.932543 44 H 11.472904 6.864985 4.778286 5.186482 7.124796 45 H 4.587357 6.825841 5.997035 7.006727 6.639168 46 H 4.600729 5.592521 4.467635 5.939417 3.821927 47 H 2.674336 8.951080 7.786596 9.075112 8.138887 48 H 2.673181 8.067931 6.701184 8.300450 6.074057 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963689 4.801171 0.000000 39 H 3.095293 4.632524 2.390031 0.000000 40 H 4.975802 6.201099 5.988405 4.955787 0.000000 41 H 4.460386 6.230065 4.724911 2.501819 4.297650 42 H 6.205289 6.991497 4.582169 5.346271 4.212388 43 H 6.842731 5.655000 6.600572 8.272130 9.365266 44 H 7.148472 8.296883 3.768101 4.599077 6.604738 45 H 7.950802 6.661210 7.481996 9.248875 11.196663 46 H 5.533196 4.945301 4.345679 5.923621 9.468726 47 H 9.688963 8.460641 8.858910 10.691130 13.301296 48 H 7.840310 7.199109 6.449397 8.003741 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127918 0.000000 43 H 10.431179 7.513007 0.000000 44 H 5.503095 4.168857 9.340959 0.000000 45 H 11.600627 9.310465 2.267118 10.392873 0.000000 46 H 8.400489 8.022453 4.774032 7.655034 4.295394 47 H 13.147673 11.271170 4.702803 11.667583 2.461275 48 H 10.446554 10.255619 6.322291 9.330459 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617404 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6739532728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3343. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000809 -0.000003294 -0.000001861 2 9 0.000000460 -0.000002413 -0.000000133 3 9 -0.000000245 0.000001254 0.000000602 4 8 -0.000000381 0.000001384 0.000000720 5 7 0.000000241 -0.000001045 0.000003181 6 7 0.000000157 -0.000000288 -0.000001618 7 7 -0.000000677 -0.000000022 0.000003888 8 7 -0.000000316 -0.000001325 0.000005136 9 7 -0.000000336 0.000002755 -0.000001141 10 6 0.000000023 -0.000000038 0.000000201 11 6 0.000000196 -0.000000624 -0.000001598 12 6 0.000000149 -0.000001356 0.000001561 13 6 -0.000000001 0.000000319 0.000000458 14 6 -0.000000065 0.000001094 -0.000002713 15 6 0.000000224 -0.000000916 -0.000001723 16 6 0.000000213 -0.000000907 0.000000052 17 6 -0.000000479 0.000001955 0.000000643 18 6 0.000000487 -0.000001211 -0.000001650 19 6 0.000000101 -0.000000612 0.000000251 20 6 -0.000000410 0.000002293 0.000000751 21 6 0.000000256 -0.000001999 0.000003935 22 6 0.000000601 -0.000002570 -0.000002009 23 6 -0.000000327 0.000001003 0.000000549 24 6 0.000000124 -0.000000289 -0.000001560 25 6 -0.000000026 0.000000477 0.000005388 26 6 0.000000275 -0.000001156 -0.000001923 27 6 -0.000000202 0.000001309 -0.000000991 28 6 0.000000317 -0.000000290 -0.000001928 29 6 -0.000000400 0.000002152 -0.000000973 30 6 -0.000000131 0.000001245 -0.000001243 31 6 -0.000000545 0.000002079 -0.000001137 32 1 0.000000438 -0.000001398 -0.000002013 33 1 0.000000133 -0.000001412 0.000001569 34 1 0.000000484 -0.000002596 0.000001059 35 1 -0.000000255 0.000002009 -0.000002414 36 1 -0.000000142 0.000001485 -0.000002696 37 1 0.000000123 0.000000656 -0.000004015 38 1 -0.000000418 0.000001530 0.000001862 39 1 -0.000000649 0.000002873 0.000000788 40 1 0.000000315 -0.000001600 0.000000039 41 1 -0.000000769 0.000003465 0.000000988 42 1 0.000000457 -0.000003165 0.000003457 43 1 0.000000890 -0.000003737 -0.000002066 44 1 -0.000000606 0.000001037 0.000006191 45 1 0.000000611 -0.000002413 -0.000002456 46 1 -0.000000368 0.000001950 -0.000000728 47 1 0.000000312 -0.000001006 -0.000002195 48 1 -0.000000646 0.000003359 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001709 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 0.000000051 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= 5.23D-11 DEPred=-2.66D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.79542548D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14161 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 -0.00000 0.00000 -0.00001 -0.00001 -2.90007 D6 -0.82119 -0.00000 0.00000 -0.00001 -0.00001 -0.82120 D7 1.30089 0.00000 0.00000 -0.00000 -0.00000 1.30089 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02895 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00001 0.00001 -1.01990 D11 1.05743 0.00000 0.00000 0.00001 0.00001 1.05744 D12 3.12680 -0.00000 0.00000 0.00001 0.00001 3.12680 D13 1.96643 0.00000 0.00000 0.00002 0.00002 1.96644 D14 -2.23942 0.00000 0.00000 0.00002 0.00002 -2.23941 D15 -0.17006 -0.00000 0.00000 0.00001 0.00001 -0.17004 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01905 -0.00000 0.00000 -0.00001 -0.00001 -3.01906 D19 0.12971 -0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 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0.00000 0.00000 0.00000 1.25940 D48 -3.04263 -0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 -0.00000 0.00000 0.00001 0.00001 0.10022 D50 1.18224 0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95810 0.00000 0.00000 0.00001 0.00001 -1.95809 D52 -0.93657 -0.00000 0.00000 0.00000 0.00000 -0.93656 D53 2.20628 -0.00000 0.00000 0.00001 0.00001 2.20628 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 0.00000 0.00000 -0.00000 -0.00000 -3.08734 D57 -1.06298 -0.00000 0.00000 -0.00000 -0.00000 -1.06298 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12883 -0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 -0.00000 0.00000 -0.00000 -0.00000 1.05321 D62 -1.03912 -0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86193 0.00000 0.00000 -0.00000 -0.00000 1.86193 D64 -1.28297 -0.00000 0.00000 -0.00001 -0.00001 -1.28297 D65 -2.25665 0.00000 0.00000 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3.13406 D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95710 0.00000 0.00000 0.00005 0.00005 -2.95704 D90 0.18457 0.00000 0.00000 0.00005 0.00005 0.18462 D91 0.19266 0.00000 0.00000 0.00005 0.00005 0.19271 D92 -2.94886 0.00000 0.00000 0.00005 0.00005 -2.94881 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00001 -0.00001 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.301415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550707 2.613053 2 9 0 -3.555457 -0.924265 1.740461 3 9 0 -6.938803 -0.986720 -1.491120 4 8 0 -0.783506 0.306796 -1.221881 5 7 0 -2.203775 2.004654 0.784464 6 7 0 1.569202 -1.036959 0.238670 7 7 0 -1.994665 2.742597 -0.325339 8 7 0 -3.829709 3.466305 0.764786 9 7 0 8.696813 0.780429 -1.731133 10 6 0 -1.506663 -0.179503 -0.116720 11 6 0 -0.867569 -1.537873 0.290952 12 6 0 -1.387730 0.834065 1.046891 13 6 0 -2.976278 -0.397519 -0.489788 14 6 0 -0.783458 -2.491141 -0.903796 15 6 0 0.498718 -1.349545 0.899596 16 6 0 -3.934629 -0.764325 0.453205 17 6 0 -3.420331 -0.237609 -1.803042 18 6 0 2.669096 -0.932664 1.066653 19 6 0 -5.270065 -0.968420 0.153001 20 6 0 -4.752103 -0.433389 -2.158056 21 6 0 -3.306592 2.438599 1.412915 22 6 0 2.416190 -1.173743 2.389666 23 6 0 -5.651867 -0.795524 -1.168822 24 6 0 3.973880 -0.574162 0.479471 25 6 0 -2.993488 3.608021 -0.292616 26 6 0 5.158068 -0.666448 1.223113 27 6 0 4.034242 -0.131936 -0.848382 28 6 0 6.375321 -0.316908 0.660565 29 6 0 5.247051 0.218613 -1.422303 30 6 0 6.420952 0.127801 -0.666379 31 6 0 7.681611 0.489292 -1.256085 32 1 0 -1.519501 -1.969440 1.057613 33 1 0 -0.343397 1.144274 1.131713 34 1 0 -1.718776 0.407369 1.993556 35 1 0 -0.125092 -2.073259 -1.666089 36 1 0 -1.773502 -2.650983 -1.336792 37 1 0 -0.383541 -3.455395 -0.583197 38 1 0 -1.026492 1.241675 -1.341742 39 1 0 -2.695115 0.039230 -2.559147 40 1 0 -5.980300 -1.248876 0.920533 41 1 0 -5.093708 -0.310268 -3.178584 42 1 0 -3.674644 1.985549 2.322994 43 1 0 3.095483 -1.143394 3.228637 44 1 0 -3.115050 4.364795 -1.054196 45 1 0 5.135344 -1.025059 2.246360 46 1 0 3.117370 -0.064717 -1.421873 47 1 0 7.289539 -0.391522 1.238413 48 1 0 5.290710 0.563022 -2.449421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531303 4.239657 6.295502 0.000000 5 N 4.975473 3.364453 6.045419 2.987524 0.000000 6 N 2.561247 5.341367 8.682215 3.078007 4.876951 7 N 5.885808 4.488817 6.301694 2.864230 1.349055 8 N 7.044988 4.506025 5.880902 4.817540 2.186430 9 N 9.345259 12.848192 15.736992 9.505794 11.253878 10 C 3.802593 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351333 2.387160 3.818180 12 C 3.569784 2.876075 6.369550 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826820 14 C 3.953246 4.138982 6.363687 2.815960 5.007963 15 C 1.744572 4.162241 7.820734 2.981314 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219566 3.611948 3.610832 2.754445 3.633585 18 C 2.535022 6.260922 9.942678 4.323669 5.696695 19 C 6.536529 2.337062 2.342682 4.862683 4.317412 20 C 7.373673 4.107476 2.352155 4.144160 4.593088 21 C 5.820162 3.387931 5.775741 4.225245 1.341441 22 C 1.715290 6.012011 10.129727 5.047111 5.832920 23 C 7.480433 3.588236 1.340386 4.991880 4.852388 24 C 3.981069 7.642224 11.096851 5.128685 6.701249 25 C 7.009112 4.999083 6.173618 4.079906 2.086752 26 C 4.698521 8.732677 12.401772 6.498270 7.843719 27 C 4.972870 8.058128 11.025039 4.852081 6.792942 28 C 6.073786 10.007767 13.503492 7.428420 8.888526 29 C 6.290299 9.423024 12.245514 6.034532 7.973366 30 C 6.755977 10.316417 13.431508 7.228060 8.945023 31 C 8.189677 11.715337 14.696611 8.467154 10.206911 32 H 2.789424 2.388260 6.068823 3.304396 4.041814 33 H 3.266489 3.868689 7.410787 2.536626 2.078904 34 H 3.217348 2.282697 6.429241 3.350206 2.061176 35 H 4.400413 4.969121 6.902017 2.509083 5.191869 36 H 4.818655 3.953024 5.428989 3.121178 5.134181 37 H 3.891855 4.676221 7.063295 3.836922 5.915731 38 H 5.159607 4.537283 6.320086 0.973348 2.547329 39 H 6.418899 4.489447 4.494679 2.348216 3.909480 40 H 6.953983 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773603 5.423682 42 H 5.677668 2.969945 5.834088 4.872682 2.128590 43 H 2.451438 6.818921 11.089975 6.079204 6.630710 44 H 7.964983 5.998185 6.591715 4.683116 3.127517 45 H 4.424201 8.706097 12.639433 6.988228 8.073349 46 H 4.904723 7.434097 10.098589 3.923628 6.120850 47 H 6.774718 10.869674 14.500012 8.468457 9.801568 48 H 7.116436 9.900596 12.364507 6.202307 8.288765 6 7 8 9 10 6 N 0.000000 7 N 5.225351 0.000000 8 N 7.050137 2.253778 0.000000 9 N 7.614844 10.960568 13.052099 0.000000 10 C 3.212862 2.969905 4.411974 10.374908 0.000000 11 C 2.488273 4.469069 5.834431 10.046927 1.555573 12 C 3.591295 2.427731 3.601601 10.460320 1.547727 13 C 4.647679 3.294075 4.151076 11.797861 1.531821 14 C 2.992471 5.403115 6.896012 10.062961 2.546799 15 C 1.296329 4.946013 6.476563 8.869401 2.534453 16 C 5.514754 4.082657 4.243385 12.911658 2.561610 17 C 5.450045 3.619083 4.525518 12.160047 2.551309 18 C 1.380651 6.098839 7.853440 6.862628 4.405064 19 C 6.840147 4.972796 4.702733 14.201482 3.854650 20 C 6.787304 4.587941 4.959983 13.510328 3.842446 21 C 6.101780 2.198885 1.322839 12.518638 3.526186 22 C 2.315790 6.493428 7.948682 7.761829 4.760175 23 C 7.360922 5.157994 5.022180 14.445914 4.320777 24 C 2.460619 6.875473 8.792201 5.387743 5.526985 25 C 6.532705 1.321998 1.355526 12.113123 4.072705 26 C 3.739835 8.073467 9.903023 4.831535 6.815491 27 C 2.842036 6.699569 8.797237 4.832310 5.589206 28 C 4.878037 8.966004 10.884218 3.509086 7.921410 29 C 4.226330 7.747017 9.885264 3.508827 6.890261 30 C 5.071021 8.819074 10.875197 2.595990 7.952587 31 C 6.474973 9.978677 12.060557 1.158044 9.282771 32 H 3.328705 4.933723 5.913555 10.941296 2.140816 33 H 3.035348 2.721088 4.204859 9.489661 2.159667 34 H 3.997062 3.302526 3.914461 11.067835 2.200609 35 H 2.751847 5.337170 7.093667 9.272205 2.809910 36 H 4.032471 5.492053 6.787181 11.025315 2.769113 37 H 3.215199 6.409158 7.848762 10.085276 3.494348 38 H 3.798355 2.055043 4.152646 9.742024 1.936747 39 H 5.212520 3.576132 4.907206 11.446004 2.725015 40 H 7.583193 5.776620 5.184808 15.052144 4.715175 41 H 7.523302 5.202409 5.604495 13.909105 4.717944 42 H 6.401397 3.226317 2.155155 13.074449 3.916606 43 H 3.358685 7.324020 8.676299 7.724979 5.770637 44 H 7.265857 2.101910 2.150981 12.362283 4.910847 45 H 4.092473 8.464390 10.136054 5.635982 7.100379 46 H 2.469713 5.934332 8.093918 5.651557 4.806068 47 H 5.842802 9.922926 11.779000 3.488852 8.902501 48 H 4.861625 7.895502 10.096645 3.487799 7.224758 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840993 4.494031 17 C 3.548534 3.660884 1.395490 3.583316 4.888721 18 C 3.670965 4.424879 5.880402 4.269853 2.216357 19 C 4.441315 4.372701 2.449605 4.854394 5.829366 20 C 4.723043 4.816340 2.436794 4.643023 6.144893 21 C 4.797912 2.527950 3.431173 6.002974 5.393878 22 C 3.914111 4.506012 6.162182 4.777047 2.434731 23 C 5.056831 5.074230 2.788956 5.162051 6.512679 24 C 4.940031 5.572426 7.019641 5.312297 3.585314 25 C 5.598241 3.473840 4.010426 6.515946 6.180156 26 C 6.159270 6.717892 8.317087 6.569245 4.720258 27 C 5.225179 5.824345 7.024707 5.364620 4.127703 28 C 7.354375 7.857414 9.422431 7.643470 5.971427 29 C 6.588555 7.106055 8.298936 6.631640 5.513347 30 C 7.537472 8.025560 9.413558 7.669338 6.301403 31 C 8.921390 9.363521 10.722138 8.981341 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897611 4.203669 3.033278 35 H 2.160537 4.172176 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227512 2.449940 2.685972 3.766269 3.750237 39 H 3.735002 3.917209 2.133553 3.577346 4.908377 40 H 5.159448 5.044433 3.426071 5.646111 6.479834 41 H 5.604011 5.735713 3.423558 5.339394 6.999062 42 H 4.942000 2.860827 3.752128 6.229919 5.528641 43 H 4.948877 5.363726 7.158860 5.825770 3.494298 44 H 6.457715 4.456934 4.797650 7.243122 7.037778 45 H 6.334159 6.888074 8.583631 6.863315 4.839150 46 H 4.580797 5.215221 6.173498 4.623029 3.727914 47 H 8.291575 8.765486 10.410269 8.612244 6.866430 48 H 7.060298 7.543157 8.550198 6.972258 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383896 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402086 4.185380 6.869800 4.129211 4.805169 22 C 6.652098 7.247077 1.368373 8.007705 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910839 7.745805 1.475049 9.258107 9.116971 25 C 4.534247 4.153607 7.384462 5.130808 4.785978 26 C 9.125759 9.106616 2.508054 10.487244 10.473688 27 C 8.099194 7.516196 2.484380 9.395350 8.888531 28 C 10.321737 10.101012 3.778911 11.674635 11.479450 29 C 9.422682 8.687728 3.763800 10.700484 10.047364 30 C 10.454062 9.913444 4.266663 11.770852 11.286151 31 C 11.808059 11.139150 5.704593 13.109400 12.500486 32 H 2.765945 3.846522 4.315012 3.985861 4.811413 33 H 4.123113 4.471008 3.659647 5.449166 5.722613 34 H 2.942032 4.210160 4.680625 4.229905 5.209975 35 H 4.551624 3.774515 4.071403 5.567809 4.933603 36 H 3.381425 2.958683 5.335339 4.156495 3.803191 37 H 4.574517 4.589581 4.290078 5.532191 5.540491 38 H 3.962717 2.851586 4.917873 5.012653 4.165620 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153592 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335492 4.693749 7.094885 3.997520 5.204996 43 H 7.567640 8.282153 2.213682 8.914737 9.544903 44 H 5.408497 4.672911 8.125110 5.877465 5.188547 45 H 9.249205 9.498279 2.735439 10.614042 10.840230 46 H 7.330488 6.551085 2.673395 8.581723 7.912427 47 H 11.257774 11.134427 4.655195 12.619611 12.511551 48 H 9.761862 8.771605 4.633866 10.983983 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756599 8.826066 0.000000 24 C 7.934313 2.536680 9.768362 0.000000 25 C 2.091511 7.702241 5.217847 8.162781 0.000000 26 C 9.018194 3.022597 11.072160 1.401364 9.328257 27 C 8.099936 3.766750 9.714101 1.400856 7.980297 28 C 10.094469 4.404393 12.174933 2.421961 10.202363 29 C 9.280712 4.948084 10.948934 2.422023 8.981690 30 C 10.212168 5.203033 12.118496 2.791753 10.044068 31 C 11.474492 6.616785 13.395523 4.229699 11.162996 32 H 4.769773 4.230504 4.838547 5.697218 5.924848 33 H 3.245748 3.817194 6.102060 4.692262 3.888669 34 H 2.642764 4.444633 5.188140 5.971783 4.134688 35 H 6.321319 4.869948 5.694306 4.863363 6.510842 36 H 5.984571 5.798469 4.302634 6.375296 6.461718 37 H 6.875162 4.677857 5.930694 5.330843 7.535788 38 H 3.770891 5.622251 5.057092 5.622971 3.251051 39 H 4.680614 7.217166 3.372270 7.354247 4.238213 40 H 4.581334 8.524379 2.163054 9.986765 5.829427 41 H 5.641977 9.388800 2.141532 9.781215 5.300257 42 H 1.081185 6.861766 4.882270 8.273489 3.152428 43 H 7.557386 1.079922 9.796672 2.941687 8.488270 44 H 3.135850 8.551621 5.751302 8.774872 1.080504 45 H 9.162852 2.726984 11.317248 2.161991 9.694831 46 H 7.454522 4.031057 8.803275 2.146684 7.218505 47 H 10.968958 5.068213 13.169587 3.406310 11.139167 48 H 9.609840 5.890330 11.100702 3.406705 9.085800 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805521 6.152504 8.075688 7.531520 8.391744 33 H 5.792511 4.971238 6.891894 6.215541 7.072678 34 H 7.002689 6.439307 8.235038 7.760571 8.567881 35 H 6.183720 4.662344 7.124147 5.845685 6.978165 36 H 7.651024 6.349333 8.708654 7.584857 8.678719 37 H 6.461457 5.534665 7.555082 6.775397 7.690731 38 H 6.961911 5.266995 7.824656 6.356924 7.560506 39 H 8.745054 6.945521 9.631521 8.025123 9.310913 40 H 11.157689 10.230722 12.393446 11.562690 12.577940 41 H 11.162469 9.422373 12.094533 10.502168 11.793662 42 H 9.287607 8.600482 10.443505 9.835952 10.691522 43 H 2.916138 4.304230 4.246812 5.302410 5.276915 44 H 9.947062 8.448393 10.720350 9.340828 10.442120 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398294 3.329253 0.000000 34 H 9.946565 2.562210 1.782545 0.000000 35 H 8.226749 3.061651 4.269411 4.699612 0.000000 36 H 9.963283 2.502437 4.747914 4.521917 1.777485 37 H 9.003334 2.488116 4.909122 4.831506 1.774753 38 H 8.740965 4.038715 2.567895 3.507069 3.450581 39 H 10.467902 4.300904 4.513773 4.670746 3.444587 40 H 13.942981 4.520699 6.127515 4.696287 6.453966 41 H 12.943882 5.785600 6.577219 6.217411 5.484790 42 H 12.000547 4.678436 3.636496 2.534680 6.707162 43 H 6.618985 5.166602 4.632106 5.206474 5.932545 44 H 11.472933 6.864987 4.778287 5.186482 7.124803 45 H 4.587358 6.825829 5.997087 7.006763 6.639140 46 H 4.600729 5.592530 4.467591 5.939388 3.821969 47 H 2.674336 8.951073 7.786640 9.075142 8.138866 48 H 2.673181 8.067938 6.701160 8.300432 6.074085 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963689 4.801171 0.000000 39 H 3.095282 4.632511 2.390032 0.000000 40 H 4.975798 6.201099 5.988401 4.955787 0.000000 41 H 4.460371 6.230050 4.724909 2.501819 4.297649 42 H 6.205305 6.991507 4.582177 5.346301 4.212416 43 H 6.842732 5.655001 6.600575 8.272125 9.365270 44 H 7.148479 8.296888 3.768108 4.599101 6.604735 45 H 7.950771 6.661158 7.482030 9.248876 11.196671 46 H 5.533230 4.945347 4.345650 5.923612 9.468722 47 H 9.688940 8.460600 8.858945 10.691133 13.301306 48 H 7.840335 7.199139 6.449385 8.003737 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127958 0.000000 43 H 10.431175 7.512995 0.000000 44 H 5.503120 4.168857 9.340960 0.000000 45 H 11.600623 9.310507 2.267136 10.392941 0.000000 46 H 8.400484 8.022411 4.774020 7.654987 4.295394 47 H 13.147672 11.271207 4.702809 11.667652 2.461277 48 H 10.446552 10.255589 6.322280 9.330431 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894076 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730026694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3226 520. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000771 -0.000003086 -0.000001944 2 9 0.000000510 -0.000002424 -0.000000254 3 9 -0.000000352 0.000001296 0.000000607 4 8 -0.000000280 0.000001474 0.000000661 5 7 -0.000000066 -0.000001260 0.000002909 6 7 0.000000147 -0.000000103 -0.000001563 7 7 -0.000000015 0.000000387 0.000004073 8 7 0.000000015 -0.000001168 0.000005368 9 7 -0.000000627 0.000002731 -0.000001035 10 6 -0.000000119 0.000000103 0.000000337 11 6 0.000000157 -0.000000370 -0.000001580 12 6 0.000000162 -0.000001418 0.000001413 13 6 -0.000000184 0.000000372 0.000000326 14 6 -0.000000019 0.000000991 -0.000002782 15 6 0.000000475 -0.000001185 -0.000001671 16 6 0.000000182 -0.000000829 0.000000295 17 6 -0.000000394 0.000001914 0.000000675 18 6 0.000000174 -0.000001118 -0.000001718 19 6 0.000000137 -0.000000606 0.000000189 20 6 -0.000000554 0.000002254 0.000000749 21 6 0.000000143 -0.000002051 0.000003953 22 6 0.000000706 -0.000002866 -0.000001866 23 6 -0.000000143 0.000000944 0.000000528 24 6 0.000000256 -0.000000303 -0.000001543 25 6 -0.000000511 -0.000000167 0.000005149 26 6 0.000000310 -0.000001125 -0.000001986 27 6 -0.000000289 0.000001282 -0.000001025 28 6 0.000000073 -0.000000408 -0.000001670 29 6 -0.000000429 0.000002089 -0.000000998 30 6 -0.000000189 0.000001288 -0.000001355 31 6 -0.000000040 0.000002163 -0.000001314 32 1 0.000000361 -0.000001463 -0.000001862 33 1 0.000000238 -0.000001443 0.000001591 34 1 0.000000452 -0.000002597 0.000001004 35 1 -0.000000254 0.000002010 -0.000002394 36 1 -0.000000126 0.000001482 -0.000002686 37 1 0.000000115 0.000000674 -0.000004021 38 1 -0.000000413 0.000001548 0.000001892 39 1 -0.000000641 0.000002921 0.000000831 40 1 0.000000318 -0.000001603 0.000000065 41 1 -0.000000761 0.000003498 0.000000980 42 1 0.000000385 -0.000003144 0.000003443 43 1 0.000000843 -0.000003741 -0.000002094 44 1 -0.000000582 0.000001038 0.000006226 45 1 0.000000641 -0.000002320 -0.000002440 46 1 -0.000000328 0.000001919 -0.000000760 47 1 0.000000377 -0.000000939 -0.000002145 48 1 -0.000000634 0.000003356 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000061 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 DE= -1.77D-11 DEPred=-1.30D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.14912340D-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: 0.29652 0.70348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A25 1.95336 0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 1.98878 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D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.218173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550717 2.613049 2 9 0 -3.555455 -0.924277 1.740458 3 9 0 -6.938805 -0.986704 -1.491120 4 8 0 -0.783505 0.306799 -1.221878 5 7 0 -2.203773 2.004650 0.784471 6 7 0 1.569202 -1.036961 0.238668 7 7 0 -1.994656 2.742599 -0.325326 8 7 0 -3.829711 3.466296 0.764789 9 7 0 8.696811 0.780434 -1.731135 10 6 0 -1.506663 -0.179504 -0.116719 11 6 0 -0.867569 -1.537875 0.290949 12 6 0 -1.387729 0.834060 1.046895 13 6 0 -2.976277 -0.397516 -0.489787 14 6 0 -0.783458 -2.491140 -0.903803 15 6 0 0.498718 -1.349550 0.899593 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420331 -0.237597 -1.803040 18 6 0 2.669096 -0.932668 1.066651 19 6 0 -5.270064 -0.968419 0.153000 20 6 0 -4.752105 -0.433372 -2.158055 21 6 0 -3.306596 2.438589 1.412916 22 6 0 2.416190 -1.173752 2.389664 23 6 0 -5.651868 -0.795513 -1.168822 24 6 0 3.973880 -0.574164 0.479469 25 6 0 -2.993483 3.608019 -0.292607 26 6 0 5.158063 -0.666408 1.223125 27 6 0 4.034247 -0.131978 -0.848396 28 6 0 6.375315 -0.316867 0.660576 29 6 0 5.247055 0.218572 -1.422318 30 6 0 6.420951 0.127802 -0.666381 31 6 0 7.681610 0.489294 -1.256087 32 1 0 -1.519501 -1.969444 1.057608 33 1 0 -0.343396 1.144267 1.131721 34 1 0 -1.718777 0.407361 1.993559 35 1 0 -0.125092 -2.073256 -1.666094 36 1 0 -1.773502 -2.650979 -1.336800 37 1 0 -0.383543 -3.455395 -0.583207 38 1 0 -1.026487 1.241679 -1.341734 39 1 0 -2.695116 0.039247 -2.559143 40 1 0 -5.980299 -1.248879 0.920531 41 1 0 -5.093710 -0.310244 -3.178581 42 1 0 -3.674654 1.985533 2.322990 43 1 0 3.095482 -1.143408 3.228635 44 1 0 -3.115042 4.364797 -1.054184 45 1 0 5.135336 -1.024985 2.246383 46 1 0 3.117379 -0.064790 -1.421897 47 1 0 7.289530 -0.391448 1.238435 48 1 0 5.290718 0.562950 -2.449446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531301 4.239657 6.295503 0.000000 5 N 4.975472 3.364457 6.045415 2.987523 0.000000 6 N 2.561247 5.341365 8.682216 3.078005 4.876950 7 N 5.885805 4.488824 6.301697 2.864230 1.349055 8 N 7.044989 4.506027 5.880884 4.817535 2.186429 9 N 9.345261 12.848191 15.736990 9.505791 11.253875 10 C 3.802592 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569783 2.876076 6.369548 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953246 4.138978 6.363691 2.815961 5.007962 15 C 1.744572 4.162239 7.820736 2.981313 4.308987 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219567 3.611948 3.610832 2.754445 3.633580 18 C 2.535022 6.260920 9.942678 4.323667 5.696693 19 C 6.536529 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820163 3.387931 5.775724 4.225240 1.341441 22 C 1.715290 6.012009 10.129728 5.047109 5.832918 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642222 11.096851 5.128683 6.701246 25 C 7.009110 4.999087 6.173611 4.079902 2.086752 26 C 4.698521 8.732670 12.401771 6.498262 7.843698 27 C 4.972871 8.058131 11.025040 4.852087 6.792961 28 C 6.073786 10.007762 13.503491 7.428412 8.888506 29 C 6.290300 9.423027 12.245514 6.034536 7.973383 30 C 6.755978 10.316415 13.431507 7.228057 8.945021 31 C 8.189679 11.715336 14.696610 8.467151 10.206908 32 H 2.789424 2.388256 6.068825 3.304396 4.041814 33 H 3.266487 3.868690 7.410786 2.536627 2.078904 34 H 3.217349 2.282697 6.429238 3.350206 2.061176 35 H 4.400413 4.969118 6.902020 2.509083 5.191869 36 H 4.818655 3.953020 5.428994 3.121178 5.134180 37 H 3.891856 4.676217 7.063299 3.836922 5.915731 38 H 5.159604 4.537284 6.320087 0.973348 2.547327 39 H 6.418900 4.489447 4.494680 2.348216 3.909474 40 H 6.953982 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423675 42 H 5.677672 2.969941 5.834065 4.872677 2.128590 43 H 2.451438 6.818919 11.089975 6.079203 6.630709 44 H 7.964981 5.998191 6.591710 4.683112 3.127517 45 H 4.424201 8.706087 12.639433 6.988216 8.073314 46 H 4.904725 7.434105 10.098591 3.923644 6.120890 47 H 6.774718 10.869665 14.500010 8.468446 9.801539 48 H 7.116438 9.900602 12.364507 6.202316 8.288794 6 7 8 9 10 6 N 0.000000 7 N 5.225347 0.000000 8 N 7.050135 2.253778 0.000000 9 N 7.614844 10.960559 13.052097 0.000000 10 C 3.212861 2.969906 4.411969 10.374906 0.000000 11 C 2.488273 4.469069 5.834428 10.046927 1.555572 12 C 3.591294 2.427730 3.601601 10.460319 1.547726 13 C 4.647679 3.294078 4.151067 11.797859 1.531821 14 C 2.992471 5.403116 6.896006 10.062960 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082662 4.243379 12.911656 2.561610 17 C 5.450046 3.619083 4.525502 12.160045 2.551310 18 C 1.380651 6.098833 7.853439 6.862629 4.405063 19 C 6.840146 4.972801 4.702723 14.201480 3.854650 20 C 6.787306 4.587942 4.959964 13.510326 3.842446 21 C 6.101779 2.198885 1.322839 12.518638 3.526181 22 C 2.315790 6.493423 7.948682 7.761831 4.760174 23 C 7.360923 5.157996 5.022164 14.445912 4.320777 24 C 2.460618 6.875466 8.792199 5.387743 5.526983 25 C 6.532702 1.321998 1.355526 12.113116 4.072702 26 C 3.739838 8.073440 9.903000 4.831535 6.815485 27 C 2.842033 6.699587 8.797260 4.832310 5.589212 28 C 4.878039 8.965978 10.884198 3.509087 7.921404 29 C 4.226327 7.747031 9.885284 3.508827 6.890266 30 C 5.071021 8.819067 10.875196 2.595990 7.952586 31 C 6.474973 9.978669 12.060556 1.158044 9.282769 32 H 3.328705 4.933724 5.913552 10.941296 2.140817 33 H 3.035347 2.721086 4.204861 9.489660 2.159667 34 H 3.997063 3.302526 3.914461 11.067836 2.200609 35 H 2.751846 5.337170 7.093662 9.272203 2.809910 36 H 4.032471 5.492055 6.787174 11.025314 2.769113 37 H 3.215200 6.409159 7.848756 10.085277 3.494348 38 H 3.798352 2.055042 4.152641 9.742017 1.936747 39 H 5.212522 3.576129 4.907189 11.446001 2.725015 40 H 7.583193 5.776626 5.184801 15.052142 4.715175 41 H 7.523304 5.202408 5.604472 13.909102 4.717944 42 H 6.401398 3.226317 2.155155 13.074453 3.916600 43 H 3.358685 7.324015 8.676302 7.724983 5.770636 44 H 7.265852 2.101910 2.150981 12.362273 4.910845 45 H 4.092478 8.464347 10.136015 5.635981 7.100369 46 H 2.469706 5.934375 8.093963 5.651556 4.806080 47 H 5.842805 9.922888 11.778967 3.488853 8.902492 48 H 4.861621 7.895532 10.096681 3.487799 7.224765 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548536 3.660882 1.395490 3.583320 4.888723 18 C 3.670965 4.424878 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854394 5.829367 20 C 4.723046 4.816338 2.436794 4.643028 6.144895 21 C 4.797909 2.527950 3.431163 6.002968 5.393877 22 C 3.914111 4.506011 6.162181 4.777047 2.434731 23 C 5.056832 5.074228 2.788956 5.162054 6.512681 24 C 4.940031 5.572425 7.019640 5.312298 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180154 26 C 6.159274 6.717876 8.317083 6.569257 4.720260 27 C 5.225175 5.824361 7.024711 5.364606 4.127700 28 C 7.354377 7.857400 9.422427 7.643480 5.971429 29 C 6.588552 7.106068 8.298938 6.631628 5.513346 30 C 7.537472 8.025560 9.413556 7.669337 6.301404 31 C 8.921390 9.363520 10.722136 8.981340 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897610 4.203669 3.033279 35 H 2.160537 4.172176 3.510136 1.090486 2.737816 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766269 3.750235 39 H 3.735006 3.917206 2.133553 3.577352 4.908380 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604015 5.735710 3.423558 5.339400 6.999065 42 H 4.941996 2.860827 3.752116 6.229912 5.528641 43 H 4.948876 5.363725 7.158860 5.825770 3.494297 44 H 6.457713 4.456933 4.797648 7.243119 7.037775 45 H 6.334165 6.888048 8.583625 6.863338 4.839154 46 H 4.580789 5.215253 6.173506 4.623000 3.727910 47 H 8.291579 8.765465 10.410263 8.612260 6.866432 48 H 7.060292 7.543180 8.550203 6.972237 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402079 4.185365 6.869801 4.129200 4.805152 22 C 6.652097 7.247077 1.368373 8.007705 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910837 7.745805 1.475049 9.258106 9.116971 25 C 4.534247 4.153598 7.384458 5.130806 4.785968 26 C 9.125755 9.106613 2.508055 10.487241 10.473686 27 C 8.099197 7.516198 2.484381 9.395352 8.888533 28 C 10.321732 10.101009 3.778912 11.674632 11.479448 29 C 9.422684 8.687729 3.763801 10.700485 10.047365 30 C 10.454061 9.913443 4.266664 11.770851 11.286150 31 C 11.808057 11.139149 5.704594 13.109398 12.500485 32 H 2.765944 3.846525 4.315012 3.985861 4.811416 33 H 4.123113 4.471007 3.659645 5.449165 5.722611 34 H 2.942031 4.210157 4.680626 4.229902 5.209972 35 H 4.551624 3.774519 4.071403 5.567810 4.933608 36 H 3.381424 2.958688 5.335339 4.156496 3.803197 37 H 4.574516 4.589586 4.290080 5.532191 5.540496 38 H 3.962719 2.851588 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335479 4.693732 7.094888 3.997503 5.204975 43 H 7.567639 8.282154 2.213683 8.914736 9.544904 44 H 5.408498 4.672903 8.125105 5.877466 5.188539 45 H 9.249199 9.498277 2.735440 10.614039 10.840229 46 H 7.330495 6.551091 2.673395 8.581728 7.912430 47 H 11.257768 11.134422 4.655195 12.619606 12.511549 48 H 9.761867 8.771607 4.633866 10.983986 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756583 8.826066 0.000000 24 C 7.934314 2.536680 9.768362 0.000000 25 C 2.091511 7.702238 5.217841 8.162776 0.000000 26 C 9.018175 3.022595 11.072159 1.401365 9.328230 27 C 8.099958 3.766754 9.714102 1.400857 7.980318 28 C 10.094452 4.404392 12.174931 2.421961 10.202337 29 C 9.280732 4.948087 10.948934 2.422024 8.981708 30 C 10.212169 5.203034 12.118495 2.791753 10.044063 31 C 11.474493 6.616787 13.395521 4.229700 11.162990 32 H 4.769770 4.230504 4.838549 5.697218 5.924846 33 H 3.245750 3.817191 6.102059 4.692261 3.888669 34 H 2.642764 4.444633 5.188137 5.971784 4.134688 35 H 6.321314 4.869948 5.694309 4.863363 6.510839 36 H 5.984564 5.798470 4.302637 6.375296 6.461714 37 H 6.875157 4.677858 5.930697 5.330845 7.535785 38 H 3.770886 5.622247 5.057094 5.622965 3.251047 39 H 4.680599 7.217167 3.372270 7.354247 4.238200 40 H 4.581326 8.524378 2.163054 9.986764 5.829428 41 H 5.641958 9.388801 2.141532 9.781215 5.300243 42 H 1.081185 6.861771 4.882248 8.273493 3.152428 43 H 7.557390 1.079922 9.796672 2.941689 8.488268 44 H 3.135850 8.551617 5.751298 8.774865 1.080504 45 H 9.162818 2.726980 11.317246 2.161991 9.694788 46 H 7.454564 4.031062 8.803278 2.146684 7.218550 47 H 10.968930 5.068211 13.169584 3.406310 11.139128 48 H 9.609874 5.890334 11.100703 3.406705 9.085835 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152500 8.075691 7.531516 8.391744 33 H 5.792491 4.971259 6.891877 6.215559 7.072678 34 H 7.002676 6.439323 8.235028 7.760584 8.567882 35 H 6.183732 4.662327 7.124156 5.845671 6.978164 36 H 7.651035 6.349319 8.708664 7.584845 8.678718 37 H 6.461477 5.534645 7.555099 6.775380 7.690732 38 H 6.961894 5.267005 7.824640 6.356932 7.560500 39 H 8.745052 6.945524 9.631518 8.025124 9.310911 40 H 11.157686 10.230723 12.393443 11.562692 12.577939 41 H 11.162469 9.422374 12.094532 10.502168 11.793661 42 H 9.287593 8.600505 10.443493 9.835974 10.691527 43 H 2.916134 4.304236 4.246811 5.302416 5.276919 44 H 9.947032 8.448412 10.720321 9.340845 10.442112 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398294 3.329252 0.000000 34 H 9.946566 2.562210 1.782545 0.000000 35 H 8.226747 3.061651 4.269412 4.699612 0.000000 36 H 9.963282 2.502438 4.747914 4.521916 1.777485 37 H 9.003335 2.488116 4.909122 4.831506 1.774753 38 H 8.740960 4.038715 2.567894 3.507068 3.450582 39 H 10.467901 4.300907 4.513772 4.670744 3.444594 40 H 13.942979 4.520699 6.127514 4.696285 6.453966 41 H 12.943881 5.785603 6.577217 6.217408 5.484796 42 H 12.000552 4.678432 3.636500 2.534681 6.707156 43 H 6.618989 5.166601 4.632104 5.206475 5.932545 44 H 11.472924 6.864986 4.778286 5.186482 7.124799 45 H 4.587357 6.825838 5.997052 7.006740 6.639161 46 H 4.600729 5.592523 4.467633 5.939417 3.821935 47 H 2.674336 8.951078 7.786614 9.075125 8.138881 48 H 2.673181 8.067933 6.701188 8.300453 6.074061 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963690 4.801171 0.000000 39 H 3.095288 4.632517 2.390032 0.000000 40 H 4.975798 6.201098 5.988403 4.955787 0.000000 41 H 4.460378 6.230057 4.724910 2.501819 4.297649 42 H 6.205295 6.991501 4.582173 5.346284 4.212400 43 H 6.842732 5.655001 6.600571 8.272126 9.365269 44 H 7.148476 8.296886 3.768105 4.599090 6.604737 45 H 7.950793 6.661194 7.482006 9.248873 11.196668 46 H 5.533203 4.945307 4.345678 5.923618 9.468726 47 H 9.688956 8.460626 8.858923 10.691129 13.301301 48 H 7.840314 7.199110 6.449402 8.003739 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127936 0.000000 43 H 10.431176 7.513002 0.000000 44 H 5.503108 4.168857 9.340957 0.000000 45 H 11.600624 9.310479 2.267123 10.392894 0.000000 46 H 8.400486 8.022451 4.774028 7.655033 4.295394 47 H 13.147671 11.271185 4.702805 11.667609 2.461275 48 H 10.446552 10.255622 6.322288 9.330467 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733907443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000734 -0.000003158 -0.000001958 2 9 0.000000511 -0.000002428 -0.000000083 3 9 -0.000000270 0.000001279 0.000000617 4 8 -0.000000338 0.000001434 0.000000702 5 7 -0.000000033 -0.000001138 0.000003106 6 7 0.000000241 -0.000000195 -0.000001565 7 7 -0.000000268 0.000000236 0.000003902 8 7 -0.000000054 -0.000001273 0.000005329 9 7 -0.000000411 0.000002756 -0.000001121 10 6 0.000000011 -0.000000028 0.000000222 11 6 0.000000182 -0.000000474 -0.000001556 12 6 0.000000196 -0.000001424 0.000001465 13 6 -0.000000062 0.000000390 0.000000375 14 6 -0.000000045 0.000001059 -0.000002738 15 6 0.000000176 -0.000001102 -0.000001640 16 6 0.000000146 -0.000000854 0.000000075 17 6 -0.000000451 0.000001930 0.000000650 18 6 0.000000439 -0.000001122 -0.000001693 19 6 0.000000076 -0.000000614 0.000000218 20 6 -0.000000482 0.000002267 0.000000764 21 6 0.000000152 -0.000002009 0.000003950 22 6 0.000000678 -0.000002730 -0.000002000 23 6 -0.000000253 0.000000967 0.000000524 24 6 0.000000068 -0.000000298 -0.000001613 25 6 -0.000000344 0.000000119 0.000005233 26 6 0.000000299 -0.000001143 -0.000001994 27 6 -0.000000175 0.000001312 -0.000000972 28 6 0.000000253 -0.000000341 -0.000001869 29 6 -0.000000415 0.000002120 -0.000000922 30 6 -0.000000190 0.000001264 -0.000001299 31 6 -0.000000421 0.000002087 -0.000001162 32 1 0.000000421 -0.000001431 -0.000001945 33 1 0.000000197 -0.000001423 0.000001588 34 1 0.000000458 -0.000002594 0.000001038 35 1 -0.000000258 0.000002003 -0.000002405 36 1 -0.000000120 0.000001480 -0.000002692 37 1 0.000000120 0.000000662 -0.000004024 38 1 -0.000000416 0.000001534 0.000001880 39 1 -0.000000638 0.000002898 0.000000823 40 1 0.000000326 -0.000001599 0.000000052 41 1 -0.000000762 0.000003478 0.000000991 42 1 0.000000434 -0.000003133 0.000003421 43 1 0.000000887 -0.000003734 -0.000002050 44 1 -0.000000586 0.000001025 0.000006215 45 1 0.000000635 -0.000002396 -0.000002416 46 1 -0.000000341 0.000001960 -0.000000740 47 1 0.000000330 -0.000000993 -0.000002184 48 1 -0.000000640 0.000003373 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000019 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= -1.50D-11 DEPred=-3.22D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.55424100D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79049 0.20951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.799890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550712 2.613050 2 9 0 -3.555455 -0.924275 1.740458 3 9 0 -6.938804 -0.986708 -1.491120 4 8 0 -0.783505 0.306801 -1.221878 5 7 0 -2.203775 2.004651 0.784471 6 7 0 1.569203 -1.036960 0.238668 7 7 0 -1.994661 2.742599 -0.325328 8 7 0 -3.829715 3.466296 0.764790 9 7 0 8.696813 0.780427 -1.731135 10 6 0 -1.506663 -0.179503 -0.116720 11 6 0 -0.867568 -1.537873 0.290949 12 6 0 -1.387730 0.834062 1.046895 13 6 0 -2.976277 -0.397516 -0.489788 14 6 0 -0.783457 -2.491138 -0.903802 15 6 0 0.498718 -1.349548 0.899593 16 6 0 -3.934628 -0.764326 0.453203 17 6 0 -3.420331 -0.237599 -1.803041 18 6 0 2.669096 -0.932666 1.066651 19 6 0 -5.270064 -0.968420 0.152999 20 6 0 -4.752104 -0.433375 -2.158055 21 6 0 -3.306597 2.438589 1.412917 22 6 0 2.416190 -1.173747 2.389664 23 6 0 -5.651867 -0.795516 -1.168822 24 6 0 3.973881 -0.574163 0.479470 25 6 0 -2.993489 3.608018 -0.292608 26 6 0 5.158065 -0.666415 1.223123 27 6 0 4.034247 -0.131971 -0.848394 28 6 0 6.375317 -0.316876 0.660574 29 6 0 5.247056 0.218577 -1.422315 30 6 0 6.420953 0.127799 -0.666381 31 6 0 7.681612 0.489290 -1.256087 32 1 0 -1.519501 -1.969443 1.057608 33 1 0 -0.343397 1.144270 1.131719 34 1 0 -1.718776 0.407363 1.993559 35 1 0 -0.125092 -2.073254 -1.666094 36 1 0 -1.773501 -2.650978 -1.336799 37 1 0 -0.383541 -3.455393 -0.583206 38 1 0 -1.026489 1.241681 -1.341734 39 1 0 -2.695116 0.039246 -2.559144 40 1 0 -5.980298 -1.248880 0.920530 41 1 0 -5.093709 -0.310248 -3.178582 42 1 0 -3.674653 1.985534 2.322993 43 1 0 3.095482 -1.143401 3.228636 44 1 0 -3.115050 4.364795 -1.054185 45 1 0 5.135338 -1.024998 2.246379 46 1 0 3.117379 -0.064777 -1.421893 47 1 0 7.289532 -0.391463 1.238431 48 1 0 5.290718 0.562960 -2.449443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531300 4.239656 6.295503 0.000000 5 N 4.975470 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341365 8.682215 3.078006 4.876952 7 N 5.885804 4.488820 6.301694 2.864230 1.349055 8 N 7.044986 4.506024 5.880885 4.817536 2.186429 9 N 9.345260 12.848192 15.736991 9.505793 11.253880 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569781 2.876075 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953247 4.138978 6.363689 2.815961 5.007962 15 C 1.744572 4.162239 7.820735 2.981313 4.308987 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260920 9.942678 4.323667 5.696694 19 C 6.536528 2.337062 2.342682 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593083 21 C 5.820160 3.387929 5.775727 4.225241 1.341441 22 C 1.715290 6.012008 10.129727 5.047109 5.832918 23 C 7.480432 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642222 11.096851 5.128684 6.701249 25 C 7.009108 4.999084 6.173609 4.079903 2.086752 26 C 4.698521 8.732671 12.401771 6.498264 7.843704 27 C 4.972871 8.058131 11.025041 4.852087 6.792961 28 C 6.073786 10.007763 13.503491 7.428414 8.888513 29 C 6.290300 9.423027 12.245514 6.034536 7.973384 30 C 6.755977 10.316416 13.431508 7.228059 8.945025 31 C 8.189678 11.715337 14.696611 8.467153 10.206913 32 H 2.789425 2.388256 6.068824 3.304396 4.041813 33 H 3.266486 3.868689 7.410786 2.536626 2.078904 34 H 3.217346 2.282697 6.429239 3.350206 2.061176 35 H 4.400414 4.969118 6.902019 2.509083 5.191868 36 H 4.818655 3.953021 5.428992 3.121179 5.134180 37 H 3.891857 4.676218 7.063298 3.836922 5.915730 38 H 5.159603 4.537284 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494679 2.348217 3.909475 40 H 6.953981 2.580216 2.608357 5.832385 4.986592 41 H 8.325986 5.190396 2.590270 4.773604 5.423676 42 H 5.677668 2.969940 5.834070 4.872678 2.128590 43 H 2.451438 6.818918 11.089974 6.079202 6.630708 44 H 7.964979 5.998187 6.591706 4.683112 3.127517 45 H 4.424201 8.706089 12.639433 6.988219 8.073322 46 H 4.904725 7.434104 10.098592 3.923642 6.120886 47 H 6.774718 10.869667 14.500011 8.468449 9.801547 48 H 7.116437 9.900602 12.364508 6.202316 8.288794 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050137 2.253778 0.000000 9 N 7.614844 10.960567 13.052105 0.000000 10 C 3.212862 2.969905 4.411970 10.374908 0.000000 11 C 2.488273 4.469069 5.834427 10.046927 1.555572 12 C 3.591296 2.427730 3.601601 10.460322 1.547726 13 C 4.647679 3.294076 4.151067 11.797861 1.531821 14 C 2.992471 5.403115 6.896006 10.062959 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082659 4.243378 12.911657 2.561610 17 C 5.450046 3.619081 4.525504 12.160046 2.551310 18 C 1.380651 6.098836 7.853440 6.862628 4.405063 19 C 6.840146 4.972798 4.702722 14.201482 3.854650 20 C 6.787305 4.587940 4.959966 13.510327 3.842446 21 C 6.101781 2.198885 1.322839 12.518643 3.526182 22 C 2.315790 6.493424 7.948681 7.761831 4.760174 23 C 7.360922 5.157994 5.022165 14.445914 4.320777 24 C 2.460618 6.875471 8.792202 5.387743 5.526984 25 C 6.532704 1.321998 1.355526 12.113125 4.072702 26 C 3.739838 8.073448 9.903007 4.831536 6.815486 27 C 2.842033 6.699588 8.797260 4.832310 5.589212 28 C 4.878039 8.965987 10.884206 3.509087 7.921406 29 C 4.226328 7.747034 9.885286 3.508827 6.890266 30 C 5.071021 8.819073 10.875201 2.595990 7.952588 31 C 6.474973 9.978676 12.060562 1.158044 9.282771 32 H 3.328705 4.933723 5.913551 10.941295 2.140817 33 H 3.035349 2.721087 4.204860 9.489664 2.159667 34 H 3.997063 3.302526 3.914461 11.067837 2.200609 35 H 2.751846 5.337169 7.093662 9.272202 2.809910 36 H 4.032471 5.492054 6.787174 11.025313 2.769113 37 H 3.215198 6.409158 7.848757 10.085273 3.494348 38 H 3.798353 2.055042 4.152642 9.742022 1.936747 39 H 5.212522 3.576128 4.907191 11.446003 2.725016 40 H 7.583193 5.776623 5.184799 15.052143 4.715175 41 H 7.523304 5.202406 5.604476 13.909104 4.717944 42 H 6.401398 3.226317 2.155155 13.074456 3.916601 43 H 3.358685 7.324015 8.676300 7.724982 5.770635 44 H 7.265855 2.101910 2.150981 12.362284 4.910845 45 H 4.092477 8.464357 10.136024 5.635982 7.100371 46 H 2.469707 5.934372 8.093959 5.651556 4.806079 47 H 5.842804 9.922899 11.778977 3.488853 8.902494 48 H 4.861621 7.895533 10.096680 3.487799 7.224765 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548535 3.660882 1.395490 3.583319 4.888723 18 C 3.670965 4.424879 5.880401 4.269853 2.216357 19 C 4.441314 4.372700 2.449605 4.854394 5.829366 20 C 4.723045 4.816338 2.436794 4.643027 6.144894 21 C 4.797909 2.527950 3.431164 6.002969 5.393877 22 C 3.914111 4.506010 6.162181 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572427 7.019641 5.312297 3.585314 25 C 5.598238 3.473840 4.010421 6.515942 6.180155 26 C 6.159273 6.717880 8.317084 6.569254 4.720259 27 C 5.225176 5.824360 7.024711 5.364608 4.127701 28 C 7.354376 7.857404 9.422428 7.643477 5.971428 29 C 6.588553 7.106068 8.298939 6.631629 5.513346 30 C 7.537472 8.025562 9.413558 7.669336 6.301404 31 C 8.921390 9.363523 10.722138 8.981339 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033278 35 H 2.160537 4.172175 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697344 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750236 39 H 3.735005 3.917207 2.133553 3.577351 4.908379 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604014 5.735711 3.423558 5.339398 6.999064 42 H 4.941996 2.860827 3.752118 6.229913 5.528641 43 H 4.948876 5.363724 7.158859 5.825771 3.494297 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334164 6.888053 8.583626 6.863333 4.839153 46 H 4.580791 5.215250 6.173506 4.623004 3.727910 47 H 8.291578 8.765470 10.410265 8.612256 6.866432 48 H 7.060293 7.543179 8.550203 6.972240 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402079 4.185368 6.869801 4.129201 4.805155 22 C 6.652096 7.247077 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745805 1.475049 9.258106 9.116971 25 C 4.534244 4.153597 7.384461 5.130803 4.785967 26 C 9.125756 9.106614 2.508055 10.487242 10.473687 27 C 8.099197 7.516199 2.484381 9.395352 8.888533 28 C 10.321733 10.101010 3.778912 11.674633 11.479449 29 C 9.422685 8.687730 3.763800 10.700486 10.047366 30 C 10.454061 9.913444 4.266663 11.770852 11.286151 31 C 11.808059 11.139150 5.704593 13.109399 12.500486 32 H 2.765944 3.846524 4.315012 3.985861 4.811415 33 H 4.123113 4.471007 3.659646 5.449165 5.722611 34 H 2.942031 4.210158 4.680626 4.229903 5.209973 35 H 4.551623 3.774518 4.071403 5.567809 4.933606 36 H 3.381424 2.958687 5.335339 4.156495 3.803196 37 H 4.574516 4.589585 4.290078 5.532191 5.540495 38 H 3.962718 2.851588 4.917870 5.012654 4.165621 39 H 3.355049 1.083638 6.547196 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335481 4.693736 7.094888 3.997506 5.204980 43 H 7.567639 8.282153 2.213683 8.914735 9.544903 44 H 5.408495 4.672902 8.125108 5.877462 5.188537 45 H 9.249200 9.498277 2.735440 10.614039 10.840229 46 H 7.330494 6.551091 2.673395 8.581728 7.912430 47 H 11.257769 11.134424 4.655195 12.619607 12.511550 48 H 9.761867 8.771608 4.633866 10.983986 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756586 8.826066 0.000000 24 C 7.934315 2.536680 9.768362 0.000000 25 C 2.091511 7.702239 5.217839 8.162780 0.000000 26 C 9.018180 3.022595 11.072159 1.401365 9.328239 27 C 8.099957 3.766753 9.714102 1.400856 7.980319 28 C 10.094458 4.404392 12.174932 2.421961 10.202347 29 C 9.280732 4.948086 10.948935 2.422024 8.981711 30 C 10.212172 5.203034 12.118496 2.791753 10.044070 31 C 11.474498 6.616787 13.395522 4.229700 11.162999 32 H 4.769770 4.230504 4.838548 5.697218 5.924845 33 H 3.245750 3.817191 6.102059 4.692263 3.888669 34 H 2.642764 4.444632 5.188139 5.971784 4.134688 35 H 6.321314 4.869949 5.694308 4.863362 6.510838 36 H 5.984565 5.798470 4.302636 6.375296 6.461713 37 H 6.875157 4.677858 5.930696 5.330843 7.535784 38 H 3.770888 5.622247 5.057094 5.622968 3.251047 39 H 4.680602 7.217167 3.372270 7.354248 4.238201 40 H 4.581326 8.524378 2.163054 9.986764 5.829425 41 H 5.641962 9.388800 2.141532 9.781215 5.300243 42 H 1.081185 6.861768 4.882253 8.273494 3.152428 43 H 7.557387 1.079922 9.796672 2.941688 8.488268 44 H 3.135850 8.551617 5.751295 8.774870 1.080504 45 H 9.162825 2.726981 11.317246 2.161991 9.694798 46 H 7.454560 4.031061 8.803278 2.146684 7.218546 47 H 10.968938 5.068212 13.169584 3.406310 11.139140 48 H 9.609872 5.890333 11.100704 3.406705 9.085835 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152501 8.075690 7.531517 8.391744 33 H 5.792497 4.971258 6.891883 6.215558 7.072680 34 H 7.002679 6.439321 8.235030 7.760584 8.567883 35 H 6.183730 4.662330 7.124154 5.845673 6.978163 36 H 7.651032 6.349321 8.708661 7.584846 8.678718 37 H 6.461471 5.534646 7.555093 6.775380 7.690729 38 H 6.961898 5.267006 7.824645 6.356933 7.560504 39 H 8.745053 6.945524 9.631519 8.025125 9.310913 40 H 11.157686 10.230724 12.393444 11.562692 12.577940 41 H 11.162469 9.422375 12.094533 10.502169 11.793662 42 H 9.287597 8.600503 10.443497 9.835973 10.691529 43 H 2.916135 4.304235 4.246811 5.302415 5.276918 44 H 9.947042 8.448414 10.720332 9.340849 10.442121 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398297 3.329253 0.000000 34 H 9.946568 2.562210 1.782545 0.000000 35 H 8.226747 3.061651 4.269412 4.699611 0.000000 36 H 9.963281 2.502437 4.747915 4.521916 1.777485 37 H 9.003331 2.488117 4.909122 4.831506 1.774753 38 H 8.740964 4.038715 2.567893 3.507069 3.450582 39 H 10.467902 4.300906 4.513772 4.670745 3.444592 40 H 13.942980 4.520699 6.127514 4.696286 6.453965 41 H 12.943882 5.785602 6.577217 6.217409 5.484794 42 H 12.000555 4.678432 3.636499 2.534681 6.707157 43 H 6.618988 5.166601 4.632103 5.206473 5.932546 44 H 11.472934 6.864985 4.778286 5.186482 7.124799 45 H 4.587358 6.825836 5.997060 7.006743 6.639157 46 H 4.600729 5.592525 4.467628 5.939413 3.821940 47 H 2.674336 8.951077 7.786621 9.075128 8.138878 48 H 2.673181 8.067934 6.701186 8.300451 6.074065 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963691 4.801171 0.000000 39 H 3.095288 4.632516 2.390032 0.000000 40 H 4.975797 6.201098 5.988403 4.955787 0.000000 41 H 4.460377 6.230056 4.724910 2.501819 4.297649 42 H 6.205296 6.991502 4.582174 5.346288 4.212403 43 H 6.842732 5.655001 6.600571 8.272126 9.365269 44 H 7.148475 8.296885 3.768105 4.599089 6.604733 45 H 7.950789 6.661186 7.482012 9.248874 11.196668 46 H 5.533207 4.945312 4.345675 5.923618 9.468726 47 H 9.688952 8.460619 8.858929 10.691131 13.301302 48 H 7.840317 7.199112 6.449402 8.003740 11.902743 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431175 7.512998 0.000000 44 H 5.503106 4.168857 9.340957 0.000000 45 H 11.600624 9.310484 2.267126 10.392906 0.000000 46 H 8.400486 8.022446 4.774026 7.655030 4.295394 47 H 13.147671 11.271191 4.702806 11.667623 2.461276 48 H 10.446553 10.255620 6.322286 9.330468 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734127862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 -0.000003188 -0.000002008 2 9 0.000000495 -0.000002424 -0.000000079 3 9 -0.000000271 0.000001289 0.000000621 4 8 -0.000000358 0.000001384 0.000000680 5 7 -0.000000022 -0.000001138 0.000003191 6 7 0.000000229 -0.000000187 -0.000001545 7 7 -0.000000243 0.000000282 0.000003902 8 7 -0.000000044 -0.000001282 0.000005306 9 7 -0.000000450 0.000002781 -0.000001105 10 6 0.000000051 -0.000000040 0.000000231 11 6 0.000000200 -0.000000463 -0.000001548 12 6 0.000000213 -0.000001418 0.000001470 13 6 -0.000000063 0.000000364 0.000000335 14 6 -0.000000042 0.000001031 -0.000002748 15 6 0.000000158 -0.000001085 -0.000001609 16 6 0.000000129 -0.000000892 0.000000079 17 6 -0.000000454 0.000001935 0.000000652 18 6 0.000000454 -0.000001072 -0.000001715 19 6 0.000000094 -0.000000609 0.000000232 20 6 -0.000000495 0.000002265 0.000000774 21 6 0.000000115 -0.000002001 0.000003883 22 6 0.000000703 -0.000002765 -0.000001982 23 6 -0.000000247 0.000000986 0.000000505 24 6 0.000000061 -0.000000308 -0.000001631 25 6 -0.000000374 0.000000147 0.000005273 26 6 0.000000263 -0.000001106 -0.000001991 27 6 -0.000000182 0.000001247 -0.000000956 28 6 0.000000229 -0.000000327 -0.000001751 29 6 -0.000000470 0.000002077 -0.000000966 30 6 -0.000000230 0.000001271 -0.000001316 31 6 -0.000000280 0.000002096 -0.000001222 32 1 0.000000434 -0.000001425 -0.000001955 33 1 0.000000192 -0.000001428 0.000001597 34 1 0.000000453 -0.000002587 0.000001032 35 1 -0.000000258 0.000002003 -0.000002398 36 1 -0.000000125 0.000001480 -0.000002699 37 1 0.000000114 0.000000661 -0.000004028 38 1 -0.000000420 0.000001545 0.000001880 39 1 -0.000000625 0.000002903 0.000000827 40 1 0.000000326 -0.000001598 0.000000054 41 1 -0.000000764 0.000003484 0.000000991 42 1 0.000000429 -0.000003137 0.000003412 43 1 0.000000893 -0.000003744 -0.000002043 44 1 -0.000000577 0.000001027 0.000006219 45 1 0.000000638 -0.000002354 -0.000002404 46 1 -0.000000324 0.000001922 -0.000000754 47 1 0.000000343 -0.000000947 -0.000002171 48 1 -0.000000624 0.000003343 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000055 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= 2.00D-11 DEPred=-1.80D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.33231989D-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: 0.21326 0.78674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 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2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 0.00000 -0.00000 0.00000 -0.00000 2.71733 A1 1.56113 0.00000 0.00000 -0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 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1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 -0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 0.00000 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0.00000 -0.00000 -0.00400 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 0.00000 0.00000 -0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 0.00000 0.00000 -3.13968 D83 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D85 0.00517 0.00000 -0.00000 0.00000 -0.00000 0.00517 D86 -3.12663 -0.00000 -0.00000 -0.00000 -0.00000 -3.12663 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95707 -0.00000 -0.00001 -0.00000 -0.00001 -2.95708 D90 0.18459 -0.00000 -0.00001 -0.00000 -0.00001 0.18458 D91 0.19268 -0.00000 -0.00001 -0.00000 -0.00001 0.19268 D92 -2.94884 -0.00000 -0.00001 -0.00000 -0.00001 -2.94884 D93 3.14103 0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 -0.00000 0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 0.00000 -0.00205 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 -0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 -0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13946 D111 3.12436 0.00000 0.00000 -0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.321190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550713 2.613050 2 9 0 -3.555455 -0.924276 1.740457 3 9 0 -6.938804 -0.986706 -1.491121 4 8 0 -0.783505 0.306801 -1.221877 5 7 0 -2.203775 2.004650 0.784472 6 7 0 1.569203 -1.036961 0.238668 7 7 0 -1.994659 2.742599 -0.325325 8 7 0 -3.829714 3.466296 0.764792 9 7 0 8.696812 0.780428 -1.731136 10 6 0 -1.506663 -0.179503 -0.116719 11 6 0 -0.867569 -1.537874 0.290948 12 6 0 -1.387730 0.834061 1.046896 13 6 0 -2.976277 -0.397516 -0.489788 14 6 0 -0.783457 -2.491138 -0.903803 15 6 0 0.498718 -1.349549 0.899593 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420331 -0.237597 -1.803041 18 6 0 2.669096 -0.932666 1.066651 19 6 0 -5.270064 -0.968420 0.152999 20 6 0 -4.752104 -0.433373 -2.158056 21 6 0 -3.306597 2.438588 1.412919 22 6 0 2.416190 -1.173748 2.389664 23 6 0 -5.651868 -0.795515 -1.168823 24 6 0 3.973880 -0.574163 0.479469 25 6 0 -2.993487 3.608019 -0.292605 26 6 0 5.158064 -0.666408 1.223125 27 6 0 4.034248 -0.131978 -0.848396 28 6 0 6.375316 -0.316869 0.660576 29 6 0 5.247056 0.218570 -1.422318 30 6 0 6.420952 0.127799 -0.666382 31 6 0 7.681611 0.489290 -1.256088 32 1 0 -1.519501 -1.969444 1.057607 33 1 0 -0.343397 1.144269 1.131721 34 1 0 -1.718777 0.407361 1.993559 35 1 0 -0.125092 -2.073254 -1.666095 36 1 0 -1.773501 -2.650978 -1.336800 37 1 0 -0.383541 -3.455393 -0.583208 38 1 0 -1.026488 1.241681 -1.341733 39 1 0 -2.695115 0.039247 -2.559144 40 1 0 -5.980299 -1.248880 0.920529 41 1 0 -5.093709 -0.310245 -3.178582 42 1 0 -3.674654 1.985533 2.322993 43 1 0 3.095481 -1.143403 3.228635 44 1 0 -3.115047 4.364797 -1.054182 45 1 0 5.135336 -1.024984 2.246384 46 1 0 3.117380 -0.064790 -1.421898 47 1 0 7.289530 -0.391450 1.238435 48 1 0 5.290719 0.562947 -2.449447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975470 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341366 8.682216 3.078006 4.876951 7 N 5.885803 4.488822 6.301695 2.864230 1.349055 8 N 7.044986 4.506026 5.880886 4.817536 2.186429 9 N 9.345261 12.848192 15.736990 9.505792 11.253879 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569781 2.876075 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138979 6.363690 2.815961 5.007962 15 C 1.744572 4.162239 7.820735 2.981313 4.308987 16 C 5.225163 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260920 9.942678 4.323667 5.696694 19 C 6.536529 2.337062 2.342681 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593083 21 C 5.820160 3.387930 5.775726 4.225241 1.341441 22 C 1.715290 6.012009 10.129727 5.047108 5.832917 23 C 7.480433 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642223 11.096851 5.128684 6.701248 25 C 7.009107 4.999085 6.173611 4.079903 2.086752 26 C 4.698521 8.732671 12.401771 6.498262 7.843700 27 C 4.972871 8.058132 11.025040 4.852088 6.792964 28 C 6.073786 10.007762 13.503491 7.428413 8.888509 29 C 6.290300 9.423028 12.245514 6.034537 7.973386 30 C 6.755978 10.316416 13.431508 7.228058 8.945024 31 C 8.189679 11.715337 14.696610 8.467152 10.206912 32 H 2.789425 2.388257 6.068825 3.304396 4.041814 33 H 3.266485 3.868689 7.410786 2.536626 2.078904 34 H 3.217346 2.282697 6.429238 3.350206 2.061176 35 H 4.400414 4.969119 6.902019 2.509083 5.191868 36 H 4.818656 3.953021 5.428993 3.121179 5.134180 37 H 3.891857 4.676218 7.063299 3.836922 5.915731 38 H 5.159602 4.537284 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909475 40 H 6.953982 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677668 2.969940 5.834068 4.872678 2.128590 43 H 2.451438 6.818918 11.089975 6.079201 6.630708 44 H 7.964979 5.998189 6.591708 4.683113 3.127517 45 H 4.424201 8.706088 12.639433 6.988216 8.073315 46 H 4.904725 7.434106 10.098591 3.923645 6.120893 47 H 6.774718 10.869666 14.500010 8.468447 9.801541 48 H 7.116438 9.900603 12.364507 6.202317 8.288798 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050136 2.253778 0.000000 9 N 7.614844 10.960565 13.052103 0.000000 10 C 3.212862 2.969906 4.411970 10.374908 0.000000 11 C 2.488273 4.469069 5.834428 10.046926 1.555572 12 C 3.591296 2.427730 3.601601 10.460322 1.547726 13 C 4.647679 3.294077 4.151068 11.797860 1.531821 14 C 2.992471 5.403115 6.896007 10.062958 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082660 4.243379 12.911657 2.561610 17 C 5.450046 3.619082 4.525504 12.160045 2.551310 18 C 1.380651 6.098835 7.853439 6.862629 4.405063 19 C 6.840147 4.972799 4.702723 14.201481 3.854650 20 C 6.787306 4.587941 4.959966 13.510326 3.842446 21 C 6.101781 2.198885 1.322838 12.518643 3.526182 22 C 2.315789 6.493422 7.948681 7.761831 4.760173 23 C 7.360923 5.157995 5.022165 14.445913 4.320777 24 C 2.460618 6.875469 8.792201 5.387743 5.526984 25 C 6.532704 1.321998 1.355526 12.113122 4.072703 26 C 3.739838 8.073443 9.903002 4.831536 6.815485 27 C 2.842033 6.699591 8.797263 4.832310 5.589213 28 C 4.878039 8.965982 10.884201 3.509087 7.921404 29 C 4.226327 7.747036 9.885288 3.508827 6.890266 30 C 5.071021 8.819071 10.875200 2.595990 7.952587 31 C 6.474973 9.978674 12.060560 1.158044 9.282770 32 H 3.328705 4.933724 5.913551 10.941295 2.140817 33 H 3.035349 2.721087 4.204860 9.489663 2.159667 34 H 3.997064 3.302526 3.914461 11.067838 2.200609 35 H 2.751846 5.337170 7.093662 9.272201 2.809910 36 H 4.032471 5.492055 6.787175 11.025312 2.769113 37 H 3.215199 6.409159 7.848757 10.085273 3.494348 38 H 3.798353 2.055042 4.152642 9.742020 1.936747 39 H 5.212522 3.576129 4.907191 11.446002 2.725015 40 H 7.583193 5.776624 5.184800 15.052143 4.715175 41 H 7.523304 5.202407 5.604475 13.909103 4.717944 42 H 6.401399 3.226317 2.155155 13.074456 3.916601 43 H 3.358685 7.324014 8.676299 7.724983 5.770635 44 H 7.265855 2.101910 2.150981 12.362281 4.910845 45 H 4.092478 8.464350 10.136017 5.635982 7.100369 46 H 2.469706 5.934379 8.093966 5.651556 4.806081 47 H 5.842805 9.922892 11.778969 3.488853 8.902492 48 H 4.861621 7.895538 10.096686 3.487799 7.224766 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889383 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494030 17 C 3.548536 3.660882 1.395490 3.583319 4.888723 18 C 3.670965 4.424878 5.880401 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854394 5.829367 20 C 4.723045 4.816338 2.436794 4.643027 6.144894 21 C 4.797909 2.527950 3.431164 6.002969 5.393877 22 C 3.914111 4.506010 6.162181 4.777047 2.434731 23 C 5.056832 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572426 7.019640 5.312297 3.585314 25 C 5.598239 3.473840 4.010422 6.515943 6.180155 26 C 6.159273 6.717877 8.317083 6.569257 4.720260 27 C 5.225175 5.824363 7.024711 5.364605 4.127700 28 C 7.354377 7.857402 9.422427 7.643479 5.971429 29 C 6.588552 7.106070 8.298939 6.631626 5.513346 30 C 7.537472 8.025562 9.413557 7.669336 6.301404 31 C 8.921390 9.363522 10.722137 8.981339 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189653 2.642379 34 H 2.721650 1.089879 2.897610 4.203669 3.033279 35 H 2.160537 4.172176 3.510136 1.090486 2.737817 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449938 2.685973 3.766269 3.750236 39 H 3.735005 3.917207 2.133553 3.577351 4.908379 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604014 5.735711 3.423558 5.339399 6.999064 42 H 4.941996 2.860827 3.752117 6.229913 5.528641 43 H 4.948876 5.363724 7.158859 5.825771 3.494297 44 H 6.457714 4.456933 4.797648 7.243119 7.037776 45 H 6.334165 6.888049 8.583625 6.863337 4.839154 46 H 4.580789 5.215255 6.173507 4.622998 3.727910 47 H 8.291579 8.765467 10.410263 8.612259 6.866432 48 H 7.060292 7.543182 8.550203 6.972236 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634291 6.767523 0.000000 19 C 1.383895 2.789571 7.991639 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402079 4.185367 6.869801 4.129201 4.805154 22 C 6.652097 7.247077 1.368373 8.007704 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745805 1.475049 9.258106 9.116971 25 C 4.534246 4.153598 7.384459 5.130805 4.785968 26 C 9.125755 9.106613 2.508055 10.487241 10.473686 27 C 8.099198 7.516199 2.484381 9.395352 8.888533 28 C 10.321733 10.101009 3.778912 11.674632 11.479448 29 C 9.422685 8.687729 3.763800 10.700486 10.047365 30 C 10.454061 9.913443 4.266663 11.770851 11.286150 31 C 11.808058 11.139149 5.704594 13.109399 12.500485 32 H 2.765945 3.846525 4.315013 3.985861 4.811416 33 H 4.123113 4.471007 3.659646 5.449165 5.722611 34 H 2.942031 4.210158 4.680626 4.229903 5.209973 35 H 4.551623 3.774518 4.071403 5.567809 4.933606 36 H 3.381424 2.958688 5.335339 4.156496 3.803197 37 H 4.574516 4.589585 4.290079 5.532192 5.540495 38 H 3.962719 2.851588 4.917869 5.012654 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656406 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335480 4.693734 7.094888 3.997505 5.204978 43 H 7.567639 8.282153 2.213683 8.914736 9.544903 44 H 5.408497 4.672903 8.125107 5.877464 5.188539 45 H 9.249199 9.498276 2.735440 10.614039 10.840229 46 H 7.330496 6.551091 2.673395 8.581728 7.912430 47 H 11.257768 11.134423 4.655195 12.619607 12.511549 48 H 9.761868 8.771608 4.633866 10.983986 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756585 8.826066 0.000000 24 C 7.934315 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217840 8.162779 0.000000 26 C 9.018176 3.022595 11.072159 1.401365 9.328233 27 C 8.099960 3.766753 9.714102 1.400856 7.980322 28 C 10.094454 4.404392 12.174931 2.421961 10.202341 29 C 9.280735 4.948087 10.948935 2.422024 8.981713 30 C 10.212172 5.203034 12.118496 2.791753 10.044068 31 C 11.474497 6.616787 13.395522 4.229700 11.162996 32 H 4.769770 4.230504 4.838549 5.697218 5.924846 33 H 3.245750 3.817190 6.102059 4.692262 3.888669 34 H 2.642764 4.444632 5.188138 5.971784 4.134688 35 H 6.321314 4.869949 5.694308 4.863362 6.510839 36 H 5.984565 5.798470 4.302637 6.375295 6.461714 37 H 6.875157 4.677859 5.930697 5.330843 7.535785 38 H 3.770887 5.622246 5.057094 5.622967 3.251048 39 H 4.680601 7.217167 3.372270 7.354247 4.238202 40 H 4.581326 8.524378 2.163054 9.986764 5.829426 41 H 5.641961 9.388800 2.141532 9.781215 5.300244 42 H 1.081185 6.861769 4.882251 8.273494 3.152428 43 H 7.557387 1.079922 9.796672 2.941689 8.488267 44 H 3.135850 8.551616 5.751297 8.774868 1.080504 45 H 9.162818 2.726980 11.317246 2.161991 9.694790 46 H 7.454567 4.031062 8.803278 2.146684 7.218554 47 H 10.968932 5.068211 13.169584 3.406310 11.139132 48 H 9.609878 5.890333 11.100704 3.406705 9.085841 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152500 8.075691 7.531516 8.391744 33 H 5.792493 4.971262 6.891880 6.215561 7.072680 34 H 7.002677 6.439324 8.235028 7.760586 8.567884 35 H 6.183732 4.662326 7.124155 5.845670 6.978162 36 H 7.651034 6.349319 8.708663 7.584843 8.678717 37 H 6.461475 5.534642 7.555096 6.775377 7.690729 38 H 6.961895 5.267007 7.824642 6.356934 7.560503 39 H 8.745051 6.945524 9.631518 8.025124 9.310912 40 H 11.157686 10.230724 12.393444 11.562692 12.577940 41 H 11.162469 9.422374 12.094532 10.502168 11.793661 42 H 9.287593 8.600507 10.443494 9.835976 10.691529 43 H 2.916135 4.304236 4.246811 5.302416 5.276919 44 H 9.947035 8.448417 10.720326 9.340851 10.442118 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398297 3.329252 0.000000 34 H 9.946568 2.562210 1.782545 0.000000 35 H 8.226746 3.061651 4.269412 4.699612 0.000000 36 H 9.963280 2.502437 4.747915 4.521916 1.777485 37 H 9.003331 2.488116 4.909122 4.831506 1.774753 38 H 8.740962 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300907 4.513772 4.670744 3.444592 40 H 13.942980 4.520699 6.127514 4.696286 6.453965 41 H 12.943881 5.785603 6.577217 6.217409 5.484794 42 H 12.000555 4.678432 3.636499 2.534681 6.707157 43 H 6.618989 5.166602 4.632103 5.206473 5.932546 44 H 11.472931 6.864986 4.778286 5.186482 7.124800 45 H 4.587357 6.825837 5.997053 7.006740 6.639161 46 H 4.600729 5.592523 4.467635 5.939418 3.821934 47 H 2.674336 8.951078 7.786616 9.075126 8.138881 48 H 2.673181 8.067933 6.701191 8.300455 6.074060 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963691 4.801171 0.000000 39 H 3.095288 4.632517 2.390032 0.000000 40 H 4.975798 6.201099 5.988403 4.955787 0.000000 41 H 4.460377 6.230056 4.724910 2.501819 4.297649 42 H 6.205296 6.991502 4.582174 5.346287 4.212402 43 H 6.842732 5.655002 6.600570 8.272125 9.365269 44 H 7.148477 8.296886 3.768106 4.599091 6.604735 45 H 7.950792 6.661192 7.482007 9.248873 11.196668 46 H 5.533202 4.945304 4.345680 5.923618 9.468727 47 H 9.688955 8.460624 8.858924 10.691130 13.301301 48 H 7.840313 7.199107 6.449404 8.003740 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431175 7.512999 0.000000 44 H 5.503108 4.168857 9.340955 0.000000 45 H 11.600624 9.310478 2.267124 10.392897 0.000000 46 H 8.400486 8.022453 4.774028 7.655038 4.295394 47 H 13.147670 11.271186 4.702805 11.667613 2.461275 48 H 10.446552 10.255625 6.322288 9.330473 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733864880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000785 -0.000003156 -0.000001963 2 9 0.000000487 -0.000002410 -0.000000163 3 9 -0.000000298 0.000001274 0.000000608 4 8 -0.000000336 0.000001410 0.000000684 5 7 0.000000054 -0.000001159 0.000003091 6 7 0.000000125 -0.000000211 -0.000001604 7 7 -0.000000295 0.000000211 0.000003966 8 7 -0.000000100 -0.000001225 0.000005278 9 7 -0.000000465 0.000002747 -0.000001094 10 6 -0.000000023 0.000000018 0.000000279 11 6 0.000000186 -0.000000466 -0.000001577 12 6 0.000000178 -0.000001389 0.000001476 13 6 -0.000000105 0.000000351 0.000000360 14 6 -0.000000039 0.000001022 -0.000002758 15 6 0.000000343 -0.000001063 -0.000001653 16 6 0.000000174 -0.000000879 0.000000145 17 6 -0.000000432 0.000001933 0.000000667 18 6 0.000000279 -0.000001142 -0.000001684 19 6 0.000000125 -0.000000606 0.000000232 20 6 -0.000000498 0.000002260 0.000000755 21 6 0.000000199 -0.000002009 0.000003907 22 6 0.000000674 -0.000002761 -0.000001876 23 6 -0.000000229 0.000000981 0.000000521 24 6 0.000000169 -0.000000305 -0.000001571 25 6 -0.000000354 0.000000109 0.000005262 26 6 0.000000375 -0.000001154 -0.000001959 27 6 -0.000000218 0.000001342 -0.000001061 28 6 0.000000209 -0.000000338 -0.000001928 29 6 -0.000000285 0.000002136 -0.000000895 30 6 -0.000000100 0.000001293 -0.000001349 31 6 -0.000000497 0.000002060 -0.000001128 32 1 0.000000409 -0.000001431 -0.000001937 33 1 0.000000189 -0.000001430 0.000001590 34 1 0.000000465 -0.000002591 0.000001022 35 1 -0.000000257 0.000002008 -0.000002397 36 1 -0.000000131 0.000001480 -0.000002696 37 1 0.000000117 0.000000665 -0.000004024 38 1 -0.000000419 0.000001548 0.000001874 39 1 -0.000000635 0.000002902 0.000000819 40 1 0.000000319 -0.000001601 0.000000055 41 1 -0.000000766 0.000003481 0.000000982 42 1 0.000000418 -0.000003143 0.000003449 43 1 0.000000873 -0.000003737 -0.000002066 44 1 -0.000000593 0.000001032 0.000006208 45 1 0.000000625 -0.000002392 -0.000002432 46 1 -0.000000365 0.000001961 -0.000000740 47 1 0.000000321 -0.000000999 -0.000002177 48 1 -0.000000658 0.000003376 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001707 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 0.000000024 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= 1.23D-11 DEPred=-6.32D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.18264201D-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: 0.72879 0.27121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 -0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 -0.00000 0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 0.00000 1.90305 A34 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 -0.00000 0.00000 2.10965 A59 2.25225 0.00000 -0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 -0.00000 0.00000 -0.00000 2.11793 A64 2.08538 0.00000 -0.00000 0.00000 0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15753 0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 0.00000 -0.00000 2.10571 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-0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.555568D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550711 2.613050 2 9 0 -3.555456 -0.924276 1.740457 3 9 0 -6.938803 -0.986708 -1.491122 4 8 0 -0.783505 0.306802 -1.221877 5 7 0 -2.203776 2.004651 0.784473 6 7 0 1.569203 -1.036960 0.238668 7 7 0 -1.994661 2.742600 -0.325325 8 7 0 -3.829717 3.466295 0.764791 9 7 0 8.696813 0.780425 -1.731137 10 6 0 -1.506663 -0.179502 -0.116719 11 6 0 -0.867568 -1.537873 0.290949 12 6 0 -1.387731 0.834062 1.046897 13 6 0 -2.976277 -0.397515 -0.489787 14 6 0 -0.783457 -2.491137 -0.903803 15 6 0 0.498719 -1.349547 0.899593 16 6 0 -3.934628 -0.764327 0.453203 17 6 0 -3.420330 -0.237597 -1.803041 18 6 0 2.669096 -0.932665 1.066651 19 6 0 -5.270064 -0.968421 0.152998 20 6 0 -4.752103 -0.433374 -2.158056 21 6 0 -3.306600 2.438587 1.412918 22 6 0 2.416190 -1.173747 2.389664 23 6 0 -5.651867 -0.795516 -1.168824 24 6 0 3.973881 -0.574163 0.479469 25 6 0 -2.993489 3.608019 -0.292605 26 6 0 5.158064 -0.666411 1.223124 27 6 0 4.034248 -0.131976 -0.848396 28 6 0 6.375317 -0.316872 0.660575 29 6 0 5.247057 0.218571 -1.422318 30 6 0 6.420953 0.127798 -0.666382 31 6 0 7.681612 0.489288 -1.256088 32 1 0 -1.519501 -1.969443 1.057608 33 1 0 -0.343398 1.144270 1.131722 34 1 0 -1.718777 0.407362 1.993560 35 1 0 -0.125092 -2.073252 -1.666094 36 1 0 -1.773501 -2.650977 -1.336800 37 1 0 -0.383540 -3.455392 -0.583207 38 1 0 -1.026488 1.241682 -1.341732 39 1 0 -2.695115 0.039248 -2.559144 40 1 0 -5.980299 -1.248881 0.920529 41 1 0 -5.093708 -0.310245 -3.178582 42 1 0 -3.674656 1.985532 2.322992 43 1 0 3.095482 -1.143401 3.228636 44 1 0 -3.115050 4.364797 -1.054182 45 1 0 5.135337 -1.024988 2.246382 46 1 0 3.117380 -0.064787 -1.421897 47 1 0 7.289531 -0.391455 1.238433 48 1 0 5.290720 0.562949 -2.449447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740722 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975470 3.364455 6.045415 2.987523 0.000000 6 N 2.561247 5.341366 8.682215 3.078006 4.876953 7 N 5.885803 4.488822 6.301695 2.864230 1.349055 8 N 7.044986 4.506025 5.880884 4.817535 2.186429 9 N 9.345261 12.848193 15.736990 9.505793 11.253882 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351335 2.387160 3.818179 12 C 3.569781 2.876075 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138978 6.363689 2.815961 5.007962 15 C 1.744572 4.162239 7.820735 2.981313 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260921 9.942678 4.323667 5.696695 19 C 6.536529 2.337062 2.342681 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820160 3.387929 5.775725 4.225241 1.341441 22 C 1.715290 6.012009 10.129728 5.047108 5.832918 23 C 7.480433 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642223 11.096851 5.128684 6.701250 25 C 7.009108 4.999085 6.173610 4.079903 2.086752 26 C 4.698521 8.732672 12.401771 6.498263 7.843703 27 C 4.972871 8.058133 11.025040 4.852088 6.792965 28 C 6.073786 10.007764 13.503491 7.428413 8.888513 29 C 6.290300 9.423029 12.245514 6.034537 7.973388 30 C 6.755978 10.316417 13.431508 7.228059 8.945027 31 C 8.189679 11.715338 14.696610 8.467153 10.206915 32 H 2.789425 2.388257 6.068825 3.304396 4.041814 33 H 3.266485 3.868690 7.410786 2.536626 2.078904 34 H 3.217346 2.282698 6.429239 3.350206 2.061176 35 H 4.400414 4.969118 6.902018 2.509083 5.191868 36 H 4.818656 3.953020 5.428992 3.121179 5.134180 37 H 3.891857 4.676217 7.063298 3.836922 5.915731 38 H 5.159602 4.537284 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494679 2.348216 3.909474 40 H 6.953982 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677669 2.969939 5.834067 4.872677 2.128590 43 H 2.451438 6.818919 11.089975 6.079201 6.630709 44 H 7.964979 5.998188 6.591707 4.683112 3.127517 45 H 4.424201 8.706089 12.639433 6.988217 8.073319 46 H 4.904725 7.434106 10.098591 3.923645 6.120893 47 H 6.774718 10.869667 14.500010 8.468448 9.801545 48 H 7.116437 9.900604 12.364507 6.202317 8.288800 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050138 2.253778 0.000000 9 N 7.614844 10.960568 13.052107 0.000000 10 C 3.212862 2.969906 4.411970 10.374909 0.000000 11 C 2.488273 4.469069 5.834428 10.046926 1.555572 12 C 3.591297 2.427730 3.601601 10.460324 1.547726 13 C 4.647679 3.294077 4.151067 11.797861 1.531821 14 C 2.992470 5.403115 6.896006 10.062958 2.546799 15 C 1.296329 4.946012 6.476562 8.869401 2.534453 16 C 5.514753 4.082660 4.243378 12.911657 2.561610 17 C 5.450046 3.619082 4.525503 12.160045 2.551310 18 C 1.380651 6.098836 7.853441 6.862628 4.405063 19 C 6.840147 4.972799 4.702722 14.201482 3.854650 20 C 6.787305 4.587941 4.959964 13.510326 3.842446 21 C 6.101782 2.198885 1.322838 12.518646 3.526181 22 C 2.315790 6.493423 7.948682 7.761831 4.760173 23 C 7.360923 5.157995 5.022164 14.445913 4.320777 24 C 2.460618 6.875471 8.792204 5.387743 5.526984 25 C 6.532705 1.321998 1.355526 12.113126 4.072702 26 C 3.739838 8.073446 9.903006 4.831535 6.815486 27 C 2.842033 6.699592 8.797265 4.832310 5.589213 28 C 4.878039 8.965986 10.884205 3.509087 7.921405 29 C 4.226327 7.747038 9.885291 3.508827 6.890267 30 C 5.071021 8.819074 10.875203 2.595990 7.952588 31 C 6.474973 9.978677 12.060564 1.158044 9.282771 32 H 3.328705 4.933724 5.913551 10.941295 2.140817 33 H 3.035350 2.721087 4.204861 9.489666 2.159667 34 H 3.997065 3.302526 3.914461 11.067840 2.200609 35 H 2.751846 5.337170 7.093661 9.272201 2.809910 36 H 4.032471 5.492055 6.787173 11.025312 2.769113 37 H 3.215198 6.409159 7.848756 10.085271 3.494348 38 H 3.798353 2.055042 4.152642 9.742022 1.936747 39 H 5.212522 3.576128 4.907190 11.446002 2.725015 40 H 7.583193 5.776624 5.184799 15.052144 4.715175 41 H 7.523304 5.202407 5.604474 13.909102 4.717944 42 H 6.401400 3.226317 2.155155 13.074460 3.916600 43 H 3.358685 7.324015 8.676301 7.724983 5.770635 44 H 7.265856 2.101910 2.150981 12.362285 4.910845 45 H 4.092478 8.464353 10.136021 5.635981 7.100370 46 H 2.469706 5.934379 8.093966 5.651556 4.806081 47 H 5.842804 9.922896 11.778975 3.488853 8.902494 48 H 4.861621 7.895539 10.096687 3.487798 7.224767 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059922 0.000000 15 C 1.507532 2.889384 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494030 17 C 3.548536 3.660882 1.395490 3.583319 4.888723 18 C 3.670965 4.424880 5.880402 4.269853 2.216357 19 C 4.441315 4.372700 2.449605 4.854394 5.829367 20 C 4.723045 4.816338 2.436794 4.643027 6.144894 21 C 4.797909 2.527950 3.431163 6.002968 5.393878 22 C 3.914111 4.506011 6.162181 4.777047 2.434731 23 C 5.056832 5.074229 2.788956 5.162053 6.512680 24 C 4.940031 5.572428 7.019641 5.312296 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159273 6.717880 8.317083 6.569255 4.720260 27 C 5.225175 5.824364 7.024711 5.364605 4.127701 28 C 7.354377 7.857405 9.422428 7.643477 5.971428 29 C 6.588552 7.106072 8.298939 6.631626 5.513346 30 C 7.537472 8.025564 9.413558 7.669335 6.301404 31 C 8.921389 9.363524 10.722138 8.981338 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033279 35 H 2.160537 4.172176 3.510135 1.090486 2.737817 36 H 2.170088 4.239849 2.691132 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766269 3.750235 39 H 3.735005 3.917207 2.133553 3.577351 4.908379 40 H 5.159448 5.044433 3.426071 5.646110 6.479833 41 H 5.604014 5.735711 3.423558 5.339399 6.999064 42 H 4.941996 2.860827 3.752116 6.229912 5.528641 43 H 4.948876 5.363725 7.158860 5.825771 3.494298 44 H 6.457713 4.456933 4.797647 7.243119 7.037776 45 H 6.334165 6.888051 8.583626 6.863336 4.839154 46 H 4.580790 5.215256 6.173507 4.622999 3.727910 47 H 8.291578 8.765470 10.410264 8.612257 6.866432 48 H 7.060292 7.543183 8.550204 6.972236 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634292 6.767523 0.000000 19 C 1.383895 2.789571 7.991640 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402078 4.185366 6.869803 4.129200 4.805153 22 C 6.652097 7.247077 1.368373 8.007705 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910838 7.745805 1.475049 9.258107 9.116971 25 C 4.534245 4.153597 7.384461 5.130804 4.785967 26 C 9.125756 9.106614 2.508055 10.487242 10.473686 27 C 8.099198 7.516199 2.484381 9.395353 8.888533 28 C 10.321734 10.101010 3.778912 11.674633 11.479448 29 C 9.422685 8.687729 3.763800 10.700486 10.047365 30 C 10.454062 9.913444 4.266663 11.770852 11.286150 31 C 11.808059 11.139149 5.704593 13.109399 12.500485 32 H 2.765945 3.846525 4.315013 3.985861 4.811416 33 H 4.123113 4.471007 3.659647 5.449165 5.722611 34 H 2.942031 4.210158 4.680627 4.229903 5.209973 35 H 4.551623 3.774517 4.071403 5.567808 4.933606 36 H 3.381424 2.958687 5.335339 4.156495 3.803196 37 H 4.574516 4.589585 4.290078 5.532191 5.540495 38 H 3.962719 2.851588 4.917870 5.012655 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656407 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335479 4.693733 7.094890 3.997504 5.204977 43 H 7.567640 8.282153 2.213683 8.914736 9.544903 44 H 5.408496 4.672902 8.125108 5.877463 5.188537 45 H 9.249200 9.498277 2.735440 10.614039 10.840229 46 H 7.330496 6.551091 2.673395 8.581728 7.912430 47 H 11.257769 11.134423 4.655195 12.619608 12.511549 48 H 9.761868 8.771608 4.633866 10.983986 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756584 8.826066 0.000000 24 C 7.934317 2.536680 9.768362 0.000000 25 C 2.091511 7.702239 5.217839 8.162781 0.000000 26 C 9.018180 3.022595 11.072159 1.401365 9.328237 27 C 8.099962 3.766753 9.714102 1.400856 7.980323 28 C 10.094458 4.404392 12.174932 2.421961 10.202345 29 C 9.280737 4.948087 10.948935 2.422024 8.981715 30 C 10.212175 5.203034 12.118496 2.791753 10.044071 31 C 11.474501 6.616787 13.395522 4.229700 11.163000 32 H 4.769770 4.230504 4.838549 5.697218 5.924846 33 H 3.245750 3.817191 6.102059 4.692264 3.888669 34 H 2.642764 4.444633 5.188138 5.971786 4.134688 35 H 6.321314 4.869949 5.694307 4.863362 6.510838 36 H 5.984564 5.798470 4.302636 6.375295 6.461714 37 H 6.875157 4.677858 5.930696 5.330842 7.535785 38 H 3.770887 5.622246 5.057094 5.622967 3.251048 39 H 4.680600 7.217167 3.372270 7.354247 4.238201 40 H 4.581325 8.524379 2.163054 9.986765 5.829426 41 H 5.641960 9.388800 2.141532 9.781215 5.300243 42 H 1.081185 6.861770 4.882250 8.273496 3.152428 43 H 7.557389 1.079922 9.796672 2.941689 8.488268 44 H 3.135850 8.551617 5.751296 8.774870 1.080504 45 H 9.162823 2.726980 11.317246 2.161991 9.694794 46 H 7.454567 4.031061 8.803278 2.146684 7.218554 47 H 10.968937 5.068211 13.169584 3.406310 11.139137 48 H 9.609879 5.890333 11.100704 3.406705 9.085842 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152500 8.075690 7.531516 8.391744 33 H 5.792496 4.971263 6.891883 6.215563 7.072683 34 H 7.002679 6.439325 8.235031 7.760587 8.567886 35 H 6.183731 4.662327 7.124154 5.845670 6.978162 36 H 7.651033 6.349319 8.708662 7.584843 8.678717 37 H 6.461473 5.534642 7.555094 6.775377 7.690727 38 H 6.961896 5.267008 7.824644 6.356935 7.560504 39 H 8.745052 6.945524 9.631518 8.025124 9.310912 40 H 11.157687 10.230724 12.393444 11.562693 12.577940 41 H 11.162469 9.422374 12.094532 10.502168 11.793661 42 H 9.287597 8.600509 10.443498 9.835978 10.691532 43 H 2.916135 4.304236 4.246811 5.302415 5.276918 44 H 9.947039 8.448418 10.720330 9.340853 10.442121 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398299 3.329252 0.000000 34 H 9.946570 2.562210 1.782545 0.000000 35 H 8.226745 3.061651 4.269412 4.699612 0.000000 36 H 9.963280 2.502437 4.747915 4.521916 1.777485 37 H 9.003330 2.488116 4.909122 4.831506 1.774753 38 H 8.740964 4.038715 2.567893 3.507069 3.450582 39 H 10.467901 4.300907 4.513772 4.670744 3.444592 40 H 13.942981 4.520699 6.127514 4.696286 6.453964 41 H 12.943880 5.785603 6.577217 6.217409 5.484794 42 H 12.000558 4.678431 3.636499 2.534681 6.707156 43 H 6.618989 5.166602 4.632104 5.206474 5.932546 44 H 11.472935 6.864986 4.778286 5.186482 7.124799 45 H 4.587357 6.825837 5.997057 7.006742 6.639160 46 H 4.600729 5.592524 4.467636 5.939418 3.821935 47 H 2.674336 8.951077 7.786620 9.075128 8.138879 48 H 2.673181 8.067933 6.701192 8.300456 6.074060 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963691 4.801171 0.000000 39 H 3.095288 4.632516 2.390032 0.000000 40 H 4.975797 6.201098 5.988403 4.955787 0.000000 41 H 4.460377 6.230056 4.724910 2.501819 4.297649 42 H 6.205295 6.991501 4.582173 5.346286 4.212401 43 H 6.842732 5.655002 6.600570 8.272125 9.365270 44 H 7.148476 8.296885 3.768106 4.599090 6.604734 45 H 7.950791 6.661189 7.482009 9.248873 11.196668 46 H 5.533203 4.945305 4.345679 5.923618 9.468727 47 H 9.688953 8.460621 8.858926 10.691130 13.301302 48 H 7.840313 7.199107 6.449405 8.003740 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127938 0.000000 43 H 10.431175 7.513001 0.000000 44 H 5.503107 4.168857 9.340957 0.000000 45 H 11.600623 9.310483 2.267124 10.392901 0.000000 46 H 8.400486 8.022453 4.774028 7.655038 4.295394 47 H 13.147670 11.271191 4.702805 11.667619 2.461276 48 H 10.446552 10.255626 6.322287 9.330475 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733497675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1668 1513. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 -0.000003167 -0.000001952 2 9 0.000000486 -0.000002417 -0.000000223 3 9 -0.000000327 0.000001307 0.000000621 4 8 -0.000000330 0.000001390 0.000000664 5 7 0.000000051 -0.000001211 0.000002982 6 7 0.000000055 -0.000000183 -0.000001566 7 7 -0.000000362 0.000000095 0.000003919 8 7 -0.000000007 -0.000001103 0.000005318 9 7 -0.000000542 0.000002804 -0.000001049 10 6 -0.000000033 0.000000033 0.000000312 11 6 0.000000159 -0.000000444 -0.000001569 12 6 0.000000172 -0.000001390 0.000001453 13 6 -0.000000129 0.000000329 0.000000351 14 6 -0.000000037 0.000001002 -0.000002766 15 6 0.000000474 -0.000001093 -0.000001724 16 6 0.000000201 -0.000000867 0.000000227 17 6 -0.000000416 0.000001906 0.000000658 18 6 0.000000187 -0.000001144 -0.000001687 19 6 0.000000127 -0.000000574 0.000000226 20 6 -0.000000510 0.000002257 0.000000740 21 6 0.000000207 -0.000001981 0.000003937 22 6 0.000000677 -0.000002784 -0.000001843 23 6 -0.000000212 0.000000977 0.000000532 24 6 0.000000266 -0.000000311 -0.000001541 25 6 -0.000000351 0.000000108 0.000005313 26 6 0.000000387 -0.000001067 -0.000001937 27 6 -0.000000248 0.000001238 -0.000001126 28 6 0.000000119 -0.000000291 -0.000001783 29 6 -0.000000347 0.000002063 -0.000000965 30 6 -0.000000156 0.000001282 -0.000001306 31 6 -0.000000263 0.000002075 -0.000001245 32 1 0.000000398 -0.000001430 -0.000001926 33 1 0.000000187 -0.000001442 0.000001591 34 1 0.000000460 -0.000002595 0.000001020 35 1 -0.000000249 0.000002008 -0.000002395 36 1 -0.000000134 0.000001485 -0.000002697 37 1 0.000000111 0.000000667 -0.000004019 38 1 -0.000000423 0.000001561 0.000001874 39 1 -0.000000633 0.000002890 0.000000812 40 1 0.000000316 -0.000001590 0.000000061 41 1 -0.000000768 0.000003480 0.000000981 42 1 0.000000412 -0.000003141 0.000003477 43 1 0.000000865 -0.000003735 -0.000002081 44 1 -0.000000585 0.000001037 0.000006213 45 1 0.000000618 -0.000002336 -0.000002435 46 1 -0.000000353 0.000001903 -0.000000753 47 1 0.000000335 -0.000000938 -0.000002160 48 1 -0.000000647 0.000003340 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000117 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 Trust test= 0.00D+00 RLast= 5.10D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.83195674D-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: 0.21330 0.78670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.022166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757810 -1.550716 2.613047 2 9 0 -3.555454 -0.924274 1.740459 3 9 0 -6.938807 -0.986705 -1.491116 4 8 0 -0.783507 0.306798 -1.221882 5 7 0 -2.203772 2.004649 0.784469 6 7 0 1.569202 -1.036962 0.238667 7 7 0 -1.994661 2.742596 -0.325331 8 7 0 -3.829705 3.466302 0.764796 9 7 0 8.696812 0.780435 -1.731130 10 6 0 -1.506663 -0.179505 -0.116722 11 6 0 -0.867569 -1.537876 0.290945 12 6 0 -1.387728 0.834060 1.046892 13 6 0 -2.976278 -0.397517 -0.489788 14 6 0 -0.783457 -2.491140 -0.903807 15 6 0 0.498717 -1.349551 0.899590 16 6 0 -3.934628 -0.764326 0.453204 17 6 0 -3.420333 -0.237600 -1.803041 18 6 0 2.669094 -0.932668 1.066650 19 6 0 -5.270065 -0.968418 0.153002 20 6 0 -4.752107 -0.433375 -2.158054 21 6 0 -3.306589 2.438593 1.412921 22 6 0 2.416188 -1.173750 2.389663 23 6 0 -5.651870 -0.795514 -1.168819 24 6 0 3.973879 -0.574163 0.479470 25 6 0 -2.993484 3.608019 -0.292606 26 6 0 5.158062 -0.666408 1.223126 27 6 0 4.034247 -0.131977 -0.848395 28 6 0 6.375315 -0.316867 0.660578 29 6 0 5.247056 0.218573 -1.422315 30 6 0 6.420952 0.127802 -0.666379 31 6 0 7.681611 0.489295 -1.256083 32 1 0 -1.519502 -1.969446 1.057604 33 1 0 -0.343394 1.144267 1.131715 34 1 0 -1.718773 0.407361 1.993556 35 1 0 -0.125091 -2.073255 -1.666097 36 1 0 -1.773501 -2.650979 -1.336805 37 1 0 -0.383542 -3.455395 -0.583211 38 1 0 -1.026490 1.241677 -1.341738 39 1 0 -2.695119 0.039243 -2.559145 40 1 0 -5.980299 -1.248876 0.920534 41 1 0 -5.093713 -0.310249 -3.178580 42 1 0 -3.674641 1.985541 2.322999 43 1 0 3.095479 -1.143405 3.228635 44 1 0 -3.115046 4.364796 -1.054184 45 1 0 5.135334 -1.024986 2.246384 46 1 0 3.117380 -0.064788 -1.421897 47 1 0 7.289529 -0.391449 1.238438 48 1 0 5.290719 0.562952 -2.449444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445007 0.000000 3 F 8.740719 4.679107 0.000000 4 O 4.531302 4.239657 6.295503 0.000000 5 N 4.975469 3.364454 6.045415 2.987524 0.000000 6 N 2.561247 5.341364 8.682216 3.078008 4.876949 7 N 5.885804 4.488819 6.301692 2.864229 1.349055 8 N 7.044983 4.506027 5.880895 4.817539 2.186429 9 N 9.345260 12.848189 15.736993 9.505793 11.253873 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351335 2.387160 3.818179 12 C 3.569780 2.876075 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953247 4.138982 6.363692 2.815959 5.007963 15 C 1.744572 4.162238 7.820735 2.981314 4.308986 16 C 5.225161 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260917 9.942678 4.323668 5.696691 19 C 6.536526 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144160 4.593084 21 C 5.820157 3.387933 5.775734 4.225243 1.341441 22 C 1.715290 6.012005 10.129726 5.047110 5.832915 23 C 7.480430 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642220 11.096852 5.128685 6.701244 25 C 7.009107 4.999084 6.173612 4.079904 2.086752 26 C 4.698521 8.732668 12.401771 6.498264 7.843696 27 C 4.972871 8.058130 11.025043 4.852089 6.792959 28 C 6.073786 10.007759 13.503492 7.428414 8.888505 29 C 6.290300 9.423026 12.245517 6.034538 7.973381 30 C 6.755978 10.316414 13.431510 7.228059 8.945019 31 C 8.189678 11.715334 14.696612 8.467153 10.206906 32 H 2.789425 2.388258 6.068823 3.304396 4.041814 33 H 3.266486 3.868689 7.410786 2.536626 2.078904 34 H 3.217343 2.282697 6.429239 3.350206 2.061176 35 H 4.400414 4.969122 6.902024 2.509082 5.191868 36 H 4.818656 3.953026 5.428996 3.121176 5.134180 37 H 3.891857 4.676221 7.063301 3.836921 5.915731 38 H 5.159604 4.537283 6.320087 0.973348 2.547327 39 H 6.418899 4.489447 4.494680 2.348216 3.909476 40 H 6.953978 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677663 2.969946 5.834080 4.872681 2.128590 43 H 2.451438 6.818914 11.089972 6.079204 6.630705 44 H 7.964979 5.998187 6.591709 4.683114 3.127517 45 H 4.424201 8.706084 12.639433 6.988219 8.073312 46 H 4.904725 7.434105 10.098594 3.923646 6.120888 47 H 6.774718 10.869663 14.500011 8.468448 9.801537 48 H 7.116437 9.900601 12.364511 6.202318 8.288793 6 7 8 9 10 6 N 0.000000 7 N 5.225349 0.000000 8 N 7.050134 2.253778 0.000000 9 N 7.614844 10.960562 13.052094 0.000000 10 C 3.212861 2.969905 4.411973 10.374907 0.000000 11 C 2.488273 4.469068 5.834430 10.046927 1.555572 12 C 3.591293 2.427730 3.601601 10.460316 1.547726 13 C 4.647679 3.294074 4.151074 11.797861 1.531821 14 C 2.992471 5.403114 6.896011 10.062960 2.546799 15 C 1.296329 4.946012 6.476561 8.869401 2.534453 16 C 5.514753 4.082657 4.243384 12.911656 2.561610 17 C 5.450047 3.619080 4.525512 12.160048 2.551310 18 C 1.380651 6.098835 7.853435 6.862629 4.405062 19 C 6.840147 4.972796 4.702729 14.201481 3.854650 20 C 6.787307 4.587938 4.959976 13.510330 3.842446 21 C 6.101778 2.198885 1.322839 12.518633 3.526185 22 C 2.315790 6.493423 7.948676 7.761831 4.760173 23 C 7.360923 5.157992 5.022174 14.445915 4.320777 24 C 2.460618 6.875468 8.792195 5.387743 5.526983 25 C 6.532703 1.321998 1.355525 12.113117 4.072704 26 C 3.739838 8.073442 9.902995 4.831535 6.815485 27 C 2.842033 6.699589 8.797257 4.832310 5.589212 28 C 4.878039 8.965981 10.884193 3.509087 7.921404 29 C 4.226327 7.747033 9.885282 3.508827 6.890266 30 C 5.071021 8.819069 10.875192 2.595990 7.952586 31 C 6.474973 9.978672 12.060552 1.158044 9.282769 32 H 3.328705 4.933723 5.913555 10.941296 2.140817 33 H 3.035345 2.721088 4.204859 9.489656 2.159667 34 H 3.997060 3.302526 3.914461 11.067831 2.200608 35 H 2.751846 5.337168 7.093666 9.272203 2.809910 36 H 4.032471 5.492052 6.787181 11.025314 2.769113 37 H 3.215200 6.409157 7.848761 10.085276 3.494348 38 H 3.798354 2.055041 4.152645 9.742020 1.936747 39 H 5.212523 3.576127 4.907200 11.446006 2.725015 40 H 7.583193 5.776620 5.184806 15.052142 4.715175 41 H 7.523306 5.202405 5.604486 13.909108 4.717944 42 H 6.401395 3.226317 2.155155 13.074444 3.916605 43 H 3.358685 7.324015 8.676293 7.724983 5.770635 44 H 7.265855 2.101910 2.150981 12.362277 4.910846 45 H 4.092478 8.464350 10.136010 5.635981 7.100369 46 H 2.469706 5.934376 8.093961 5.651556 4.806080 47 H 5.842805 9.922892 11.778961 3.488853 8.902492 48 H 4.861621 7.895534 10.096679 3.487798 7.224766 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059923 0.000000 15 C 1.507532 2.889382 3.861649 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840995 4.494029 17 C 3.548535 3.660882 1.395490 3.583320 4.888723 18 C 3.670965 4.424875 5.880401 4.269854 2.216357 19 C 4.441315 4.372700 2.449605 4.854398 5.829366 20 C 4.723045 4.816339 2.436794 4.643028 6.144894 21 C 4.797911 2.527950 3.431170 6.002973 5.393876 22 C 3.914111 4.506008 6.162180 4.777048 2.434731 23 C 5.056832 5.074229 2.788956 5.162056 6.512680 24 C 4.940031 5.572422 7.019641 5.312297 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180155 26 C 6.159273 6.717874 8.317083 6.569257 4.720260 27 C 5.225175 5.824358 7.024712 5.364606 4.127701 28 C 7.354377 7.857398 9.422427 7.643479 5.971429 29 C 6.588552 7.106065 8.298940 6.631628 5.513346 30 C 7.537472 8.025557 9.413558 7.669337 6.301404 31 C 8.921390 9.363517 10.722137 8.981340 7.721544 32 H 1.095004 2.806621 2.643403 2.158948 2.117179 33 H 2.859291 1.092729 3.455206 4.189652 2.642378 34 H 2.721650 1.089879 2.897610 4.203669 3.033276 35 H 2.160537 4.172175 3.510138 1.090486 2.737816 36 H 2.170088 4.239849 2.691134 1.092347 3.443567 37 H 2.162247 4.697344 4.010190 1.092017 2.722436 38 H 3.227511 2.449939 2.685973 3.766268 3.750237 39 H 3.735004 3.917207 2.133553 3.577350 4.908380 40 H 5.159448 5.044432 3.426071 5.646114 6.479832 41 H 5.604014 5.735711 3.423558 5.339400 6.999064 42 H 4.942000 2.860827 3.752125 6.229919 5.528639 43 H 4.948876 5.363721 7.158858 5.825771 3.494298 44 H 6.457714 4.456933 4.797648 7.243120 7.037776 45 H 6.334165 6.888045 8.583625 6.863338 4.839154 46 H 4.580790 5.215250 6.173508 4.623000 3.727910 47 H 8.291579 8.765463 10.410263 8.612260 6.866432 48 H 7.060292 7.543177 8.550204 6.972237 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634290 6.767524 0.000000 19 C 1.383895 2.789571 7.991638 0.000000 20 C 2.756169 1.392115 8.106926 2.428071 0.000000 21 C 3.402084 4.185375 6.869795 4.129208 4.805163 22 C 6.652094 7.247077 1.368373 8.007702 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910837 7.745806 1.475049 9.258106 9.116973 25 C 4.534246 4.153601 7.384458 5.130805 4.785971 26 C 9.125754 9.106615 2.508055 10.487240 10.473688 27 C 8.099197 7.516201 2.484381 9.395353 8.888536 28 C 10.321731 10.101011 3.778912 11.674631 11.479450 29 C 9.422685 8.687732 3.763800 10.700486 10.047369 30 C 10.454061 9.913446 4.266664 11.770852 11.286153 31 C 11.808058 11.139152 5.704593 13.109399 12.500488 32 H 2.765944 3.846523 4.315012 3.985860 4.811414 33 H 4.123113 4.471007 3.659642 5.449165 5.722612 34 H 2.942031 4.210158 4.680621 4.229903 5.209973 35 H 4.551627 3.774521 4.071403 5.567813 4.933610 36 H 3.381429 2.958687 5.335339 4.156500 3.803197 37 H 4.574519 4.589585 4.290080 5.532194 5.540496 38 H 3.962718 2.851587 4.917871 5.012654 4.165621 39 H 3.355049 1.083638 6.547197 3.873173 2.148358 40 H 2.153591 3.872204 8.656405 1.082680 3.413385 41 H 3.839208 2.167391 8.869643 3.400547 1.083203 42 H 3.335490 4.693744 7.094881 3.997516 5.204990 43 H 7.567636 8.282153 2.213683 8.914733 9.544902 44 H 5.408496 4.672905 8.125106 5.877463 5.188540 45 H 9.249197 9.498277 2.735440 10.614037 10.840230 46 H 7.330496 6.551094 2.673395 8.581729 7.912434 47 H 11.257767 11.134424 4.655195 12.619606 12.511551 48 H 9.761868 8.771611 4.633866 10.983987 10.096333 21 22 23 24 25 21 C 0.000000 22 C 6.837632 0.000000 23 C 4.756593 8.826064 0.000000 24 C 7.934308 2.536680 9.768362 0.000000 25 C 2.091511 7.702236 5.217842 8.162776 0.000000 26 C 9.018169 3.022595 11.072159 1.401365 9.328231 27 C 8.099954 3.766753 9.714104 1.400856 7.980318 28 C 10.094446 4.404392 12.174932 2.421961 10.202338 29 C 9.280727 4.948087 10.948937 2.422024 8.981709 30 C 10.212163 5.203034 12.118497 2.791753 10.044064 31 C 11.474488 6.616787 13.395524 4.229700 11.162992 32 H 4.769773 4.230504 4.838547 5.697218 5.924847 33 H 3.245748 3.817188 6.102059 4.692257 3.888669 34 H 2.642764 4.444627 5.188138 5.971778 4.134688 35 H 6.321318 4.869948 5.694312 4.863362 6.510840 36 H 5.984571 5.798470 4.302640 6.375296 6.461716 37 H 6.875161 4.677859 5.930698 5.330845 7.535786 38 H 3.770890 5.622248 5.057093 5.622968 3.251049 39 H 4.680608 7.217168 3.372270 7.354249 4.238206 40 H 4.581332 8.524375 2.163054 9.986763 5.829426 41 H 5.641970 9.388801 2.141532 9.781218 5.300248 42 H 1.081185 6.861760 4.882263 8.273485 3.152428 43 H 7.557380 1.079922 9.796670 2.941688 8.488265 44 H 3.135850 8.551616 5.751298 8.774867 1.080504 45 H 9.162811 2.726980 11.317246 2.161991 9.694788 46 H 7.454561 4.031062 8.803280 2.146684 7.218551 47 H 10.968923 5.068211 13.169584 3.406310 11.139129 48 H 9.609870 5.890333 11.100707 3.406705 9.085836 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152500 8.075691 7.531516 8.391744 33 H 5.792488 4.971255 6.891874 6.215554 7.072674 34 H 7.002671 6.439318 8.235022 7.760580 8.567877 35 H 6.183732 4.662327 7.124156 5.845671 6.978163 36 H 7.651035 6.349319 8.708663 7.584845 8.678718 37 H 6.461476 5.534645 7.555099 6.775380 7.690732 38 H 6.961897 5.267008 7.824643 6.356934 7.560503 39 H 8.745054 6.945527 9.631521 8.025128 9.310915 40 H 11.157684 10.230724 12.393442 11.562692 12.577939 41 H 11.162471 9.422378 12.094535 10.502173 11.793666 42 H 9.287583 8.600499 10.443483 9.835967 10.691518 43 H 2.916134 4.304236 4.246811 5.302415 5.276918 44 H 9.947034 8.448415 10.720324 9.340848 10.442115 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800971 0.000000 33 H 8.398290 3.329254 0.000000 34 H 9.946561 2.562211 1.782545 0.000000 35 H 8.226747 3.061651 4.269410 4.699611 0.000000 36 H 9.963281 2.502438 4.747914 4.521918 1.777485 37 H 9.003334 2.488116 4.909121 4.831506 1.774753 38 H 8.740963 4.038715 2.567894 3.507069 3.450581 39 H 10.467905 4.300904 4.513772 4.670744 3.444594 40 H 13.942979 4.520699 6.127514 4.696286 6.453969 41 H 12.943885 5.785600 6.577217 6.217409 5.484798 42 H 12.000543 4.678437 3.636496 2.534680 6.707162 43 H 6.618988 5.166602 4.632101 5.206468 5.932545 44 H 11.472928 6.864986 4.778287 5.186482 7.124801 45 H 4.587357 6.825837 5.997050 7.006734 6.639161 46 H 4.600729 5.592523 4.467628 5.939412 3.821935 47 H 2.674336 8.951078 7.786612 9.075120 8.138881 48 H 2.673181 8.067933 6.701184 8.300448 6.074061 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963688 4.801170 0.000000 39 H 3.095285 4.632515 2.390032 0.000000 40 H 4.975803 6.201102 5.988402 4.955787 0.000000 41 H 4.460377 6.230056 4.724910 2.501819 4.297649 42 H 6.205305 6.991507 4.582176 5.346295 4.212412 43 H 6.842732 5.655003 6.600572 8.272126 9.365265 44 H 7.148477 8.296887 3.768107 4.599094 6.604733 45 H 7.950793 6.661193 7.482009 9.248875 11.196665 46 H 5.533203 4.945307 4.345680 5.923622 9.468727 47 H 9.688955 8.460626 8.858926 10.691133 13.301299 48 H 7.840314 7.199110 6.449404 8.003744 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431175 7.512989 0.000000 44 H 5.503111 4.168857 9.340955 0.000000 45 H 11.600625 9.310468 2.267124 10.392896 0.000000 46 H 8.400490 8.022446 4.774028 7.655036 4.295394 47 H 13.147674 11.271174 4.702805 11.667612 2.461276 48 H 10.446557 10.255616 6.322287 9.330470 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617403 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6733549343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2308 2046. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000808 -0.000003154 -0.000001918 2 9 0.000000492 -0.000002422 -0.000000204 3 9 -0.000000294 0.000001264 0.000000595 4 8 -0.000000305 0.000001397 0.000000668 5 7 0.000000190 -0.000001148 0.000003089 6 7 0.000000057 -0.000000219 -0.000001542 7 7 -0.000000260 0.000000349 0.000004082 8 7 -0.000000180 -0.000001319 0.000005187 9 7 -0.000000595 0.000002683 -0.000001062 10 6 -0.000000070 0.000000065 0.000000264 11 6 0.000000196 -0.000000471 -0.000001578 12 6 0.000000181 -0.000001414 0.000001471 13 6 -0.000000050 0.000000341 0.000000377 14 6 -0.000000029 0.000001037 -0.000002742 15 6 0.000000481 -0.000001038 -0.000001739 16 6 0.000000170 -0.000000884 0.000000237 17 6 -0.000000434 0.000001940 0.000000628 18 6 0.000000216 -0.000001156 -0.000001705 19 6 0.000000127 -0.000000625 0.000000216 20 6 -0.000000524 0.000002262 0.000000740 21 6 0.000000057 -0.000001991 0.000003843 22 6 0.000000651 -0.000002757 -0.000001904 23 6 -0.000000223 0.000000988 0.000000536 24 6 0.000000291 -0.000000298 -0.000001500 25 6 -0.000000292 0.000000086 0.000005274 26 6 0.000000342 -0.000001129 -0.000001992 27 6 -0.000000255 0.000001335 -0.000001053 28 6 0.000000099 -0.000000435 -0.000001682 29 6 -0.000000505 0.000002130 -0.000001049 30 6 -0.000000304 0.000001219 -0.000001237 31 6 0.000000045 0.000002238 -0.000001346 32 1 0.000000384 -0.000001443 -0.000001903 33 1 0.000000189 -0.000001444 0.000001583 34 1 0.000000457 -0.000002593 0.000001048 35 1 -0.000000260 0.000002006 -0.000002399 36 1 -0.000000149 0.000001481 -0.000002700 37 1 0.000000113 0.000000661 -0.000004022 38 1 -0.000000437 0.000001551 0.000001885 39 1 -0.000000641 0.000002926 0.000000809 40 1 0.000000315 -0.000001609 0.000000051 41 1 -0.000000756 0.000003488 0.000000986 42 1 0.000000407 -0.000003180 0.000003459 43 1 0.000000867 -0.000003744 -0.000002068 44 1 -0.000000594 0.000001043 0.000006221 45 1 0.000000633 -0.000002367 -0.000002444 46 1 -0.000000344 0.000001954 -0.000000746 47 1 0.000000368 -0.000000985 -0.000002173 48 1 -0.000000632 0.000003379 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001708 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 0.000000071 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= 2.00D-11 DEPred=-1.02D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-9.36617927D-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=F Rises=F RFO-DIIS coefs: 0.97180 0.02820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64723 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 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1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 -0.00000 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2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 0.00000 -0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 -0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 -0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10251 0.00000 -0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 -0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09284 A81 2.10048 -0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 -0.00000 -0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D5 -2.90006 -0.00000 0.00000 0.00001 0.00001 -2.90006 D6 -0.82120 0.00000 0.00000 0.00001 0.00001 -0.82119 D7 1.30089 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-2.94488 D43 1.25788 0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 0.00000 0.00000 -0.00000 -0.00000 -0.85339 D45 -0.83209 -0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 -0.00000 -0.00000 -2.91252 D47 1.25940 -0.00000 0.00000 -0.00000 -0.00000 1.25940 D48 -3.04262 -0.00000 -0.00000 -0.00001 -0.00001 -3.04263 D49 0.10022 -0.00000 -0.00000 -0.00001 -0.00001 0.10022 D50 1.18225 -0.00000 -0.00000 -0.00000 -0.00000 1.18224 D51 -1.95809 -0.00000 -0.00000 -0.00001 -0.00001 -1.95810 D52 -0.93657 -0.00000 -0.00000 -0.00001 -0.00001 -0.93657 D53 2.20628 -0.00000 -0.00000 -0.00001 -0.00001 2.20627 D54 1.10613 0.00000 -0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 -0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 0.00000 -0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06298 -0.00000 -0.00000 -0.00000 -0.00000 -1.06299 D58 3.11906 -0.00000 -0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 -0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 -0.00000 -0.00000 0.02109 D103 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 -0.00000 0.00000 0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 -0.00000 -0.00000 0.00000 0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 0.00000 0.00000 -0.00219 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 0.000027 0.000004 NO Predicted change in Energy=-2.551774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757820 -1.550701 2.613057 2 9 0 -3.555462 -0.924294 1.740452 3 9 0 -6.938791 -0.986705 -1.491148 4 8 0 -0.783498 0.306817 -1.221856 5 7 0 -2.203787 2.004651 0.784490 6 7 0 1.569205 -1.036956 0.238672 7 7 0 -1.994652 2.742615 -0.325294 8 7 0 -3.829750 3.466271 0.764778 9 7 0 8.696815 0.780400 -1.731162 10 6 0 -1.506662 -0.179495 -0.116705 11 6 0 -0.867566 -1.537866 0.290960 12 6 0 -1.387742 0.834063 1.046916 13 6 0 -2.976273 -0.397510 -0.489785 14 6 0 -0.783457 -2.491129 -0.903793 15 6 0 0.498722 -1.349541 0.899600 16 6 0 -3.934628 -0.764335 0.453196 17 6 0 -3.420320 -0.237580 -1.803039 18 6 0 2.669101 -0.932661 1.066652 19 6 0 -5.270062 -0.968429 0.152982 20 6 0 -4.752090 -0.433357 -2.158064 21 6 0 -3.306636 2.438565 1.412908 22 6 0 2.416197 -1.173739 2.389666 23 6 0 -5.651858 -0.795512 -1.168840 24 6 0 3.973885 -0.574164 0.479465 25 6 0 -2.993494 3.608018 -0.292594 26 6 0 5.158068 -0.666390 1.223124 27 6 0 4.034252 -0.132004 -0.848409 28 6 0 6.375320 -0.316858 0.660569 29 6 0 5.247060 0.218537 -1.422336 30 6 0 6.420956 0.127784 -0.666397 31 6 0 7.681615 0.489269 -1.256108 32 1 0 -1.519496 -1.969438 1.057619 33 1 0 -0.343410 1.144274 1.131751 34 1 0 -1.718795 0.407358 1.993575 35 1 0 -0.125096 -2.073242 -1.666087 36 1 0 -1.773502 -2.650971 -1.336787 37 1 0 -0.383537 -3.455383 -0.583201 38 1 0 -1.026480 1.241698 -1.341706 39 1 0 -2.695101 0.039276 -2.559135 40 1 0 -5.980300 -1.248900 0.920506 41 1 0 -5.093689 -0.310219 -3.178591 42 1 0 -3.674711 1.985494 2.322968 43 1 0 3.095491 -1.143394 3.228636 44 1 0 -3.115045 4.364803 -1.054166 45 1 0 5.135341 -1.024945 2.246390 46 1 0 3.117385 -0.064830 -1.421913 47 1 0 7.289533 -0.391424 1.238432 48 1 0 5.290723 0.562894 -2.449472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445023 0.000000 3 F 8.740733 4.679108 0.000000 4 O 4.531290 4.239656 6.295503 0.000000 5 N 4.975470 3.364463 6.045413 2.987522 0.000000 6 N 2.561247 5.341372 8.682212 3.078000 4.876963 7 N 5.885794 4.488837 6.301711 2.864233 1.349055 8 N 7.044994 4.506022 5.880845 4.817521 2.186430 9 N 9.345262 12.848205 15.736977 9.505788 11.253906 10 C 3.802590 2.863798 5.661158 1.407417 2.463460 11 C 2.834463 3.114849 6.351336 2.387160 3.818179 12 C 3.569780 2.876078 6.369547 2.406330 1.450888 13 C 4.990083 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138963 6.363680 2.815966 5.007962 15 C 1.744572 4.162244 7.820738 2.981306 4.308992 16 C 5.225174 1.351436 3.585376 3.725961 3.282202 17 C 6.219570 3.611948 3.610832 2.754446 3.633574 18 C 2.535022 6.260931 9.942679 4.323658 5.696706 19 C 6.536541 2.337062 2.342681 4.862683 4.317413 20 C 7.373680 4.107476 2.352155 4.144160 4.593077 21 C 5.820172 3.387923 5.775688 4.225228 1.341442 22 C 1.715290 6.012023 10.129734 5.047097 5.832924 23 C 7.480443 3.588236 1.340386 4.991880 4.852382 24 C 3.981069 7.642234 11.096847 5.128676 6.701265 25 C 7.009105 4.999094 6.173604 4.079895 2.086752 26 C 4.698521 8.732682 12.401769 6.498251 7.843709 27 C 4.972872 8.058144 11.025031 4.852087 6.792995 28 C 6.073786 10.007774 13.503486 7.428402 8.888522 29 C 6.290301 9.423041 12.245502 6.034536 7.973419 30 C 6.755978 10.316429 13.431498 7.228052 8.945048 31 C 8.189680 11.715350 14.696599 8.467148 10.206938 32 H 2.789426 2.388251 6.068833 3.304396 4.041811 33 H 3.266475 3.868691 7.410785 2.536627 2.078904 34 H 3.217355 2.282699 6.429235 3.350207 2.061176 35 H 4.400417 4.969105 6.902001 2.509087 5.191869 36 H 4.818657 3.952997 5.428980 3.121190 5.134177 37 H 3.891860 4.676204 7.063292 3.836926 5.915730 38 H 5.159590 4.537287 6.320091 0.973348 2.547324 39 H 6.418899 4.489447 4.494679 2.348217 3.909466 40 H 6.953997 2.580217 2.608357 5.832385 4.986597 41 H 8.325992 5.190396 2.590270 4.773604 5.423668 42 H 5.677689 2.969918 5.834010 4.872663 2.128590 43 H 2.451437 6.818935 11.089984 6.079190 6.630715 44 H 7.964973 5.998200 6.591709 4.683106 3.127517 45 H 4.424201 8.706099 12.639435 6.988202 8.073314 46 H 4.904726 7.434118 10.098581 3.923650 6.120934 47 H 6.774717 10.869678 14.500006 8.468435 9.801549 48 H 7.116439 9.900615 12.364492 6.202321 8.288839 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960576 13.052143 0.000000 10 C 3.212864 2.969911 4.411956 10.374912 0.000000 11 C 2.488272 4.469073 5.834417 10.046925 1.555573 12 C 3.591310 2.427730 3.601600 10.460348 1.547727 13 C 4.647678 3.294089 4.151043 11.797858 1.531821 14 C 2.992468 5.403122 6.895987 10.062951 2.546799 15 C 1.296329 4.946011 6.476565 8.869401 2.534453 16 C 5.514755 4.082676 4.243360 12.911660 2.561609 17 C 5.450041 3.619091 4.525464 12.160033 2.551310 18 C 1.380652 6.098833 7.853457 6.862629 4.405064 19 C 6.840147 4.972816 4.702697 14.201480 3.854650 20 C 6.787301 4.587952 4.959920 13.510310 3.842446 21 C 6.101795 2.198885 1.322838 12.518687 3.526168 22 C 2.315789 6.493415 7.948699 7.761832 4.760173 23 C 7.360920 5.158010 5.022126 14.445903 4.320777 24 C 2.460618 6.875471 8.792226 5.387744 5.526986 25 C 6.532707 1.321997 1.355526 12.113143 4.072698 26 C 3.739839 8.073433 9.903021 4.831536 6.815485 27 C 2.842031 6.699610 8.797300 4.832310 5.589220 28 C 4.878040 8.965976 10.884225 3.509088 7.921405 29 C 4.226326 7.747056 9.885329 3.508827 6.890273 30 C 5.071021 8.819079 10.875234 2.595990 7.952591 31 C 6.474973 9.978684 12.060599 1.158044 9.282775 32 H 3.328705 4.933727 5.913540 10.941294 2.140817 33 H 3.035367 2.721080 4.204867 9.489697 2.159667 34 H 3.997083 3.302526 3.914463 11.067871 2.200609 35 H 2.751845 5.337176 7.093643 9.272195 2.809909 36 H 4.032469 5.492066 6.787147 11.025306 2.769114 37 H 3.215193 6.409164 7.848740 10.085260 3.494348 38 H 3.798347 2.055044 4.152628 9.742018 1.936748 39 H 5.212515 3.576132 4.907150 11.445984 2.725016 40 H 7.583195 5.776642 5.184781 15.052146 4.715175 41 H 7.523297 5.202415 5.604424 13.909080 4.717944 42 H 6.401418 3.226317 2.155155 13.074512 3.916583 43 H 3.358685 7.324005 8.676322 7.724986 5.770635 44 H 7.265854 2.101910 2.150981 12.362293 4.910842 45 H 4.092481 8.464329 10.136027 5.635982 7.100367 46 H 2.469703 5.934412 8.094008 5.651556 4.806092 47 H 5.842806 9.922880 11.778990 3.488854 8.902492 48 H 4.861619 7.895569 10.096733 3.487798 7.224776 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902221 3.059916 0.000000 15 C 1.507532 2.889390 3.861651 2.489867 0.000000 16 C 3.167261 3.064965 1.393635 3.840979 4.494034 17 C 3.548539 3.660879 1.395490 3.583319 4.888723 18 C 3.670965 4.424893 5.880402 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854381 5.829370 20 C 4.723048 4.816336 2.436794 4.643024 6.144895 21 C 4.797899 2.527950 3.431137 6.002951 5.393884 22 C 3.914110 4.506018 6.162183 4.777047 2.434731 23 C 5.056833 5.074227 2.788956 5.162044 6.512683 24 C 4.940031 5.572445 7.019640 5.312293 3.585314 25 C 5.598235 3.473839 4.010416 6.515936 6.180153 26 C 6.159274 6.717888 8.317082 6.569259 4.720261 27 C 5.225173 5.824393 7.024711 5.364593 4.127699 28 C 7.354377 7.857417 9.422425 7.643478 5.971429 29 C 6.588550 7.106101 8.298938 6.631615 5.513345 30 C 7.537471 8.025586 9.413556 7.669330 6.301403 31 C 8.921389 9.363548 10.722136 8.981332 7.721544 32 H 1.095004 2.806615 2.643409 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189658 2.642384 34 H 2.721652 1.089879 2.897609 4.203669 3.033292 35 H 2.160537 4.172180 3.510125 1.090486 2.737818 36 H 2.170088 4.239848 2.691125 1.092347 3.443567 37 H 2.162247 4.697346 4.010186 1.092017 2.722435 38 H 3.227511 2.449937 2.685976 3.766274 3.750228 39 H 3.735011 3.917204 2.133554 3.577358 4.908378 40 H 5.159446 5.044433 3.426071 5.646094 6.479838 41 H 5.604018 5.735707 3.423558 5.339398 6.999064 42 H 4.941982 2.860827 3.752080 6.229887 5.528650 43 H 4.948876 5.363731 7.158863 5.825771 3.494297 44 H 6.457711 4.456933 4.797646 7.243115 7.037772 45 H 6.334168 6.888051 8.583624 6.863346 4.839156 46 H 4.580786 5.215294 6.173508 4.622979 3.727908 47 H 8.291580 8.765477 10.410261 8.612261 6.866433 48 H 7.060289 7.543219 8.550203 6.972219 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767519 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106921 2.428071 0.000000 21 C 3.402056 4.185330 6.869824 4.129172 4.805113 22 C 6.652106 7.247076 1.368373 8.007714 8.521406 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745798 1.475049 9.258109 9.116964 25 C 4.534248 4.153583 7.384464 5.130806 4.785953 26 C 9.125760 9.106606 2.508055 10.487245 10.473679 27 C 8.099202 7.516190 2.484381 9.395353 8.888522 28 C 10.321737 10.101000 3.778912 11.674635 11.479438 29 C 9.422689 8.687719 3.763801 10.700485 10.047351 30 C 10.454065 9.913433 4.266664 11.770852 11.286137 31 C 11.808062 11.139138 5.704594 13.109399 12.500471 32 H 2.765947 3.846535 4.315013 3.985866 4.811426 33 H 4.123114 4.471005 3.659661 5.449165 5.722609 34 H 2.942031 4.210156 4.680649 4.229901 5.209969 35 H 4.551608 3.774508 4.071403 5.567791 4.933593 36 H 3.381405 2.958691 5.335338 4.156475 3.803195 37 H 4.574506 4.589587 4.290075 5.532181 5.540495 38 H 3.962722 2.851589 4.917859 5.012658 4.165624 39 H 3.355050 1.083638 6.547188 3.873173 2.148358 40 H 2.153592 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869635 3.400548 1.083203 42 H 3.335440 4.693688 7.094921 3.997455 5.204923 43 H 7.567650 8.282152 2.213683 8.914748 9.544905 44 H 5.408503 4.672893 8.125105 5.877471 5.188530 45 H 9.249205 9.498271 2.735441 10.614045 10.840225 46 H 7.330499 6.551082 2.673396 8.581727 7.912418 47 H 11.257773 11.134413 4.655195 12.619610 12.511539 48 H 9.761871 8.771596 4.633867 10.983984 10.096313 21 22 23 24 25 21 C 0.000000 22 C 6.837661 0.000000 23 C 4.756547 8.826072 0.000000 24 C 7.934345 2.536681 9.768359 0.000000 25 C 2.091511 7.702239 5.217833 8.162787 0.000000 26 C 9.018202 3.022594 11.072157 1.401364 9.328233 27 C 8.100001 3.766755 9.714096 1.400857 7.980346 28 C 10.094485 4.404392 12.174927 2.421960 10.202345 29 C 9.280779 4.948089 10.948926 2.422024 8.981739 30 C 10.212211 5.203035 12.118488 2.791753 10.044084 31 C 11.474540 6.616788 13.395513 4.229700 11.163015 32 H 4.769757 4.230505 4.838557 5.697218 5.924843 33 H 3.245758 3.817193 6.102058 4.692285 3.888669 34 H 2.642766 4.444651 5.188135 5.971811 4.134689 35 H 6.321298 4.869950 5.694291 4.863360 6.510830 36 H 5.984538 5.798470 4.302624 6.375293 6.461707 37 H 6.875142 4.677858 5.930691 5.330836 7.535779 38 H 3.770876 5.622233 5.057097 5.622959 3.251039 39 H 4.680565 7.217162 3.372270 7.354236 4.238180 40 H 4.581303 8.524392 2.163054 9.986771 5.829432 41 H 5.641918 9.388799 2.141532 9.781204 5.300224 42 H 1.081185 6.861805 4.882195 8.273534 3.152428 43 H 7.557415 1.079922 9.796680 2.941690 8.488270 44 H 3.135850 8.551612 5.751297 8.774870 1.080504 45 H 9.162836 2.726978 11.317248 2.161991 9.694780 46 H 7.454612 4.031064 8.803270 2.146684 7.218588 47 H 10.968960 5.068211 13.169580 3.406310 11.139131 48 H 9.609927 5.890336 11.100692 3.406705 9.085877 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721617 3.722291 2.455586 2.455195 1.437947 32 H 6.805526 6.152498 8.075691 7.531514 8.391743 33 H 5.792505 4.971302 6.891897 6.215602 7.072710 34 H 7.002698 6.439359 8.235052 7.760622 8.567915 35 H 6.183736 4.662315 7.124157 5.845659 6.978158 36 H 7.651037 6.349309 8.708663 7.584833 8.678712 37 H 6.461476 5.534622 7.555094 6.775357 7.690717 38 H 6.961880 5.267011 7.824630 6.356938 7.560499 39 H 8.745040 6.945511 9.631504 8.025109 9.310896 40 H 11.157694 10.230727 12.393450 11.562695 12.577944 41 H 11.162458 9.422358 12.094518 10.502148 11.793643 42 H 9.287633 8.600555 10.443539 9.836028 10.691579 43 H 2.916133 4.304240 4.246811 5.302420 5.276921 44 H 9.947027 8.448435 10.720321 9.340871 10.442126 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409316 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398329 3.329245 0.000000 34 H 9.946600 2.562205 1.782546 0.000000 35 H 8.226741 3.061651 4.269423 4.699615 0.000000 36 H 9.963275 2.502436 4.747918 4.521911 1.777485 37 H 9.003319 2.488117 4.909125 4.831507 1.774753 38 H 8.740960 4.038715 2.567892 3.507068 3.450586 39 H 10.467885 4.300918 4.513770 4.670742 3.444590 40 H 13.942984 4.520702 6.127514 4.696285 6.453946 41 H 12.943860 5.785615 6.577214 6.217405 5.484782 42 H 12.000609 4.678412 3.636511 2.534683 6.707136 43 H 6.618992 5.166602 4.632104 5.206492 5.932547 44 H 11.472942 6.864985 4.778284 5.186483 7.124792 45 H 4.587358 6.825841 5.997053 7.006753 6.639172 46 H 4.600729 5.592520 4.467688 5.939457 3.821913 47 H 2.674337 8.951079 7.786628 9.075146 8.138886 48 H 2.673182 8.067930 6.701240 8.300495 6.074043 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963702 4.801174 0.000000 39 H 3.095304 4.632525 2.390032 0.000000 40 H 4.975773 6.201085 5.988407 4.955788 0.000000 41 H 4.460381 6.230059 4.724911 2.501818 4.297650 42 H 6.205256 6.991479 4.582161 5.346245 4.212356 43 H 6.842731 5.655001 6.600556 8.272120 9.365286 44 H 7.148475 8.296882 3.768099 4.599072 6.604746 45 H 7.950800 6.661203 7.481987 9.248863 11.196678 46 H 5.533186 4.945275 4.345694 5.923606 9.468728 47 H 9.688958 8.460626 8.858909 10.691115 13.301309 48 H 7.840298 7.199080 6.449416 8.003724 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127882 0.000000 43 H 10.431175 7.513042 0.000000 44 H 5.503094 4.168857 9.340952 0.000000 45 H 11.600617 9.310511 2.267118 10.392878 0.000000 46 H 8.400469 8.022501 4.774032 7.655068 4.295394 47 H 13.147657 11.271229 4.702804 11.667602 2.461275 48 H 10.446529 10.255680 6.322292 9.330505 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6735508347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1623 869. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003173 -0.000002005 2 9 0.000000398 -0.000002415 -0.000000128 3 9 -0.000000295 0.000001278 0.000000622 4 8 -0.000000413 0.000001436 0.000000724 5 7 -0.000000307 -0.000001085 0.000002937 6 7 0.000000395 -0.000000220 -0.000001547 7 7 -0.000000126 0.000000040 0.000003731 8 7 0.000000049 -0.000001175 0.000005355 9 7 -0.000000214 0.000002843 -0.000001156 10 6 0.000000214 -0.000000156 0.000000327 11 6 0.000000037 -0.000000469 -0.000001542 12 6 0.000000251 -0.000001284 0.000001468 13 6 -0.000000260 0.000000424 0.000000256 14 6 -0.000000066 0.000000949 -0.000002831 15 6 0.000000066 -0.000001041 -0.000001575 16 6 0.000000231 -0.000000914 0.000000153 17 6 -0.000000468 0.000001966 0.000000704 18 6 0.000000380 -0.000001083 -0.000001788 19 6 0.000000083 -0.000000597 0.000000202 20 6 -0.000000459 0.000002278 0.000000819 21 6 0.000000372 -0.000002110 0.000004141 22 6 0.000000816 -0.000002746 -0.000001902 23 6 -0.000000217 0.000000972 0.000000470 24 6 0.000000015 -0.000000292 -0.000001695 25 6 -0.000000518 0.000000162 0.000005388 26 6 0.000000284 -0.000001169 -0.000001934 27 6 -0.000000252 0.000001262 -0.000000941 28 6 0.000000346 -0.000000255 -0.000001979 29 6 -0.000000204 0.000002112 -0.000000743 30 6 0.000000073 0.000001369 -0.000001428 31 6 -0.000000972 0.000001885 -0.000001024 32 1 0.000000473 -0.000001398 -0.000002035 33 1 0.000000157 -0.000001378 0.000001624 34 1 0.000000451 -0.000002637 0.000000976 35 1 -0.000000241 0.000002037 -0.000002391 36 1 -0.000000080 0.000001478 -0.000002668 37 1 0.000000135 0.000000693 -0.000004016 38 1 -0.000000376 0.000001569 0.000001868 39 1 -0.000000597 0.000002850 0.000000861 40 1 0.000000335 -0.000001597 0.000000069 41 1 -0.000000784 0.000003470 0.000001000 42 1 0.000000393 -0.000003096 0.000003386 43 1 0.000000909 -0.000003710 -0.000002090 44 1 -0.000000554 0.000000998 0.000006183 45 1 0.000000615 -0.000002390 -0.000002457 46 1 -0.000000350 0.000001948 -0.000000707 47 1 0.000000318 -0.000000985 -0.000002218 48 1 -0.000000654 0.000003359 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000070 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= 4.68D-11 DEPred=-2.55D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.77674392D-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= 1.55663580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 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-0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.725593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550694 2.613053 2 9 0 -3.555459 -0.924275 1.740457 3 9 0 -6.938800 -0.986726 -1.491129 4 8 0 -0.783507 0.306807 -1.221876 5 7 0 -2.203784 2.004653 0.784471 6 7 0 1.569204 -1.036956 0.238669 7 7 0 -1.994676 2.742599 -0.325330 8 7 0 -3.829718 3.466304 0.764802 9 7 0 8.696820 0.780405 -1.731139 10 6 0 -1.506665 -0.179499 -0.116719 11 6 0 -0.867567 -1.537868 0.290950 12 6 0 -1.387736 0.834066 1.046896 13 6 0 -2.976278 -0.397517 -0.489789 14 6 0 -0.783452 -2.491133 -0.903801 15 6 0 0.498719 -1.349539 0.899595 16 6 0 -3.934629 -0.764330 0.453201 17 6 0 -3.420330 -0.237604 -1.803043 18 6 0 2.669097 -0.932658 1.066652 19 6 0 -5.270064 -0.968428 0.152994 20 6 0 -4.752101 -0.433386 -2.158060 21 6 0 -3.306600 2.438596 1.412926 22 6 0 2.416190 -1.173732 2.389666 23 6 0 -5.651865 -0.795528 -1.168829 24 6 0 3.973883 -0.574161 0.479470 25 6 0 -2.993500 3.608022 -0.292603 26 6 0 5.158069 -0.666431 1.223118 27 6 0 4.034249 -0.131958 -0.848390 28 6 0 6.375323 -0.316897 0.660568 29 6 0 5.247059 0.218585 -1.422312 30 6 0 6.420957 0.127789 -0.666383 31 6 0 7.681618 0.489273 -1.256091 32 1 0 -1.519499 -1.969439 1.057609 33 1 0 -0.343404 1.144278 1.131722 34 1 0 -1.718782 0.407366 1.993559 35 1 0 -0.125089 -2.073246 -1.666093 36 1 0 -1.773496 -2.650977 -1.336797 37 1 0 -0.383532 -3.455385 -0.583205 38 1 0 -1.026495 1.241685 -1.341734 39 1 0 -2.695114 0.039241 -2.559145 40 1 0 -5.980299 -1.248890 0.920524 41 1 0 -5.093705 -0.310262 -3.178587 42 1 0 -3.674650 1.985544 2.323005 43 1 0 3.095482 -1.143380 3.228638 44 1 0 -3.115064 4.364798 -1.054181 45 1 0 5.135342 -1.025024 2.246371 46 1 0 3.117379 -0.064751 -1.421886 47 1 0 7.289539 -0.391498 1.238421 48 1 0 5.290720 0.562976 -2.449437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531297 4.239657 6.295503 0.000000 5 N 4.975465 3.364454 6.045418 2.987524 0.000000 6 N 2.561247 5.341370 8.682215 3.078009 4.876959 7 N 5.885800 4.488817 6.301691 2.864229 1.349055 8 N 7.044979 4.506030 5.880909 4.817543 2.186429 9 N 9.345260 12.848200 15.736994 9.505801 11.253899 10 C 3.802589 2.863800 5.661159 1.407417 2.463461 11 C 2.834463 3.114856 6.351333 2.387160 3.818179 12 C 3.569776 2.876075 6.369550 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826819 14 C 3.953249 4.138980 6.363686 2.815961 5.007963 15 C 1.744572 4.162242 7.820734 2.981312 4.308988 16 C 5.225163 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260925 9.942679 4.323669 5.696700 19 C 6.536529 2.337062 2.342682 4.862683 4.317412 20 C 7.373672 4.107476 2.352155 4.144160 4.593086 21 C 5.820153 3.387936 5.775747 4.225247 1.341441 22 C 1.715290 6.012012 10.129728 5.047108 5.832919 23 C 7.480432 3.588236 1.340386 4.991880 4.852387 24 C 3.981069 7.642228 11.096852 5.128688 6.701260 25 C 7.009103 4.999084 6.173619 4.079907 2.086751 26 C 4.698521 8.732679 12.401772 6.498270 7.843722 27 C 4.972870 8.058136 11.025042 4.852090 6.792966 28 C 6.073787 10.007771 13.503493 7.428421 8.888533 29 C 6.290299 9.423033 12.245516 6.034541 7.973393 30 C 6.755977 10.316423 13.431510 7.228065 8.945041 31 C 8.189678 11.715344 14.696613 8.467160 10.206931 32 H 2.789426 2.388259 6.068823 3.304396 4.041813 33 H 3.266480 3.868690 7.410787 2.536626 2.078904 34 H 3.217342 2.282697 6.429240 3.350206 2.061176 35 H 4.400416 4.969119 6.902014 2.509082 5.191868 36 H 4.818657 3.953022 5.428988 3.121181 5.134181 37 H 3.891860 4.676221 7.063296 3.836922 5.915731 38 H 5.159600 4.537284 6.320086 0.973348 2.547328 39 H 6.418896 4.489447 4.494680 2.348216 3.909478 40 H 6.953983 2.580216 2.608357 5.832385 4.986593 41 H 8.325984 5.190396 2.590270 4.773604 5.423680 42 H 5.677660 2.969952 5.834097 4.872684 2.128590 43 H 2.451438 6.818922 11.089975 6.079200 6.630708 44 H 7.964974 5.998186 6.591714 4.683116 3.127516 45 H 4.424201 8.706096 12.639434 6.988225 8.073343 46 H 4.904724 7.434107 10.098592 3.923642 6.120884 47 H 6.774718 10.869676 14.500013 8.468457 9.801571 48 H 7.116437 9.900606 12.364510 6.202319 8.288799 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050144 2.253778 0.000000 9 N 7.614844 10.960593 13.052124 0.000000 10 C 3.212865 2.969904 4.411977 10.374915 0.000000 11 C 2.488273 4.469068 5.834433 10.046927 1.555572 12 C 3.591302 2.427730 3.601601 10.460336 1.547726 13 C 4.647681 3.294072 4.151081 11.797867 1.531821 14 C 2.992467 5.403113 6.896015 10.062952 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514756 4.082655 4.243391 12.911663 2.561610 17 C 5.450046 3.619079 4.525523 12.160050 2.551310 18 C 1.380651 6.098845 7.853444 6.862628 4.405065 19 C 6.840148 4.972794 4.702739 14.201487 3.854650 20 C 6.787305 4.587937 4.959989 13.510330 3.842446 21 C 6.101787 2.198885 1.322839 12.518659 3.526188 22 C 2.315790 6.493426 7.948678 7.761830 4.760174 23 C 7.360923 5.157991 5.022187 14.445918 4.320777 24 C 2.460618 6.875485 8.792211 5.387743 5.526988 25 C 6.532713 1.321998 1.355525 12.113149 4.072706 26 C 3.739836 8.073471 9.903023 4.831535 6.815492 27 C 2.842035 6.699597 8.797264 4.832310 5.589215 28 C 4.878038 8.966013 10.884224 3.509086 7.921412 29 C 4.226329 7.747047 9.885293 3.508827 6.890270 30 C 5.071021 8.819094 10.875216 2.595990 7.952593 31 C 6.474973 9.978700 12.060579 1.158044 9.282777 32 H 3.328705 4.933722 5.913557 10.941295 2.140816 33 H 3.035357 2.721089 4.204857 9.489680 2.159667 34 H 3.997069 3.302526 3.914460 11.067850 2.200608 35 H 2.751844 5.337167 7.093669 9.272197 2.809909 36 H 4.032469 5.492053 6.787186 11.025307 2.769114 37 H 3.215191 6.409157 7.848765 10.085260 3.494348 38 H 3.798359 2.055041 4.152648 9.742036 1.936747 39 H 5.212521 3.576127 4.907210 11.446007 2.725015 40 H 7.583195 5.776619 5.184815 15.052149 4.715175 41 H 7.523303 5.202405 5.604501 13.909106 4.717944 42 H 6.401404 3.226317 2.155155 13.074468 3.916609 43 H 3.358684 7.324017 8.676294 7.724981 5.770635 44 H 7.265864 2.101910 2.150981 12.362312 4.910848 45 H 4.092474 8.464383 10.136044 5.635981 7.100377 46 H 2.469710 5.934370 8.093955 5.651557 4.806080 47 H 5.842803 9.922929 11.779000 3.488852 8.902502 48 H 4.861623 7.895542 10.096685 3.487799 7.224769 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059921 0.000000 15 C 1.507533 2.889384 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840992 4.494031 17 C 3.548534 3.660883 1.395490 3.583316 4.888721 18 C 3.670965 4.424884 5.880403 4.269851 2.216357 19 C 4.441314 4.372701 2.449605 4.854393 5.829367 20 C 4.723043 4.816340 2.436794 4.643023 6.144893 21 C 4.797914 2.527950 3.431177 6.002976 5.393879 22 C 3.914111 4.506011 6.162181 4.777047 2.434731 23 C 5.056830 5.074230 2.788956 5.162050 6.512680 24 C 4.940031 5.572435 7.019644 5.312293 3.585314 25 C 5.598241 3.473840 4.010426 6.515947 6.180157 26 C 6.159271 6.717894 8.317088 6.569246 4.720258 27 C 5.225177 5.824365 7.024713 5.364608 4.127702 28 C 7.354375 7.857420 9.422433 7.643468 5.971428 29 C 6.588554 7.106075 8.298942 6.631628 5.513347 30 C 7.537472 8.025574 9.413562 7.669331 6.301404 31 C 8.921390 9.363536 10.722143 8.981332 7.721544 32 H 1.095004 2.806620 2.643404 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189654 2.642380 34 H 2.721650 1.089879 2.897611 4.203669 3.033279 35 H 2.160537 4.172175 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685972 3.766269 3.750236 39 H 3.735003 3.917208 2.133553 3.577346 4.908377 40 H 5.159448 5.044433 3.426071 5.646109 6.479834 41 H 5.604012 5.735712 3.423558 5.339394 6.999062 42 H 4.942003 2.860827 3.752134 6.229922 5.528642 43 H 4.948877 5.363724 7.158860 5.825771 3.494298 44 H 6.457716 4.456933 4.797650 7.243122 7.037778 45 H 6.334161 6.888070 8.583630 6.863321 4.839151 46 H 4.580794 5.215248 6.173507 4.623010 3.727912 47 H 8.291576 8.765489 10.410271 8.612245 6.866431 48 H 7.060295 7.543183 8.550206 6.972241 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767523 0.000000 19 C 1.383896 2.789571 7.991641 0.000000 20 C 2.756169 1.392114 8.106925 2.428071 0.000000 21 C 3.402092 4.185384 6.869805 4.129218 4.805174 22 C 6.652098 7.247076 1.368373 8.007706 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745806 1.475049 9.258109 9.116972 25 C 4.534248 4.153607 7.384467 5.130809 4.785978 26 C 9.125761 9.106616 2.508055 10.487245 10.473688 27 C 8.099200 7.516200 2.484380 9.395355 8.888534 28 C 10.321739 10.101013 3.778912 11.674637 11.479451 29 C 9.422689 8.687732 3.763800 10.700489 10.047367 30 C 10.454067 9.913447 4.266663 11.770856 11.286153 31 C 11.808064 11.139153 5.704593 13.109404 12.500488 32 H 2.765945 3.846523 4.315012 3.985861 4.811414 33 H 4.123114 4.471008 3.659653 5.449166 5.722612 34 H 2.942032 4.210159 4.680631 4.229904 5.209974 35 H 4.551622 3.774513 4.071402 5.567806 4.933601 36 H 3.381424 2.958685 5.335337 4.156493 3.803192 37 H 4.574517 4.589582 4.290072 5.532191 5.540492 38 H 3.962718 2.851587 4.917875 5.012654 4.165620 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400547 1.083203 42 H 3.335500 4.693755 7.094889 3.997530 5.205004 43 H 7.567641 8.282152 2.213682 8.914738 9.544902 44 H 5.408497 4.672910 8.125115 5.877466 5.188546 45 H 9.249205 9.498279 2.735440 10.614043 10.840230 46 H 7.330496 6.551091 2.673395 8.581729 7.912430 47 H 11.257776 11.134427 4.655195 12.619613 12.511552 48 H 9.761871 8.771610 4.633866 10.983989 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756605 8.826066 0.000000 24 C 7.934323 2.536680 9.768363 0.000000 25 C 2.091511 7.702239 5.217848 8.162792 0.000000 26 C 9.018194 3.022596 11.072161 1.401365 9.328260 27 C 8.099960 3.766751 9.714104 1.400856 7.980326 28 C 10.094474 4.404393 12.174935 2.421961 10.202370 29 C 9.280738 4.948085 10.948937 2.422023 8.981722 30 C 10.212185 5.203033 12.118499 2.791753 10.044089 31 C 11.474512 6.616786 13.395525 4.229699 11.163021 32 H 4.769775 4.230505 4.838548 5.697218 5.924848 33 H 3.245746 3.817192 6.102060 4.692274 3.888668 34 H 2.642763 4.444633 5.188140 5.971792 4.134688 35 H 6.321320 4.869949 5.694303 4.863359 6.510842 36 H 5.984575 5.798470 4.302633 6.375292 6.461720 37 H 6.875164 4.677857 5.930694 5.330834 7.535788 38 H 3.770893 5.622247 5.057093 5.622976 3.251052 39 H 4.680617 7.217165 3.372270 7.354248 4.238213 40 H 4.581341 8.524380 2.163054 9.986768 5.829429 41 H 5.641982 9.388799 2.141532 9.781215 5.300256 42 H 1.081185 6.861764 4.882279 8.273498 3.152428 43 H 7.557381 1.079922 9.796673 2.941687 8.488266 44 H 3.135850 8.551618 5.751302 8.774883 1.080504 45 H 9.162842 2.726983 11.317248 2.161991 9.694822 46 H 7.454556 4.031059 8.803279 2.146684 7.218544 47 H 10.968958 5.068213 13.169588 3.406310 11.139169 48 H 9.609876 5.890331 11.100706 3.406704 9.085843 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152502 8.075688 7.531518 8.391743 33 H 5.792514 4.971264 6.891902 6.215567 7.072695 34 H 7.002692 6.439325 8.235044 7.760590 8.567894 35 H 6.183722 4.662331 7.124146 5.845673 6.978158 36 H 7.651025 6.349323 8.708653 7.584846 8.678713 37 H 6.461455 5.534643 7.555077 6.775375 7.690717 38 H 6.961910 5.267011 7.824659 6.356941 7.560516 39 H 8.745053 6.945524 9.631521 8.025126 9.310915 40 H 11.157690 10.230726 12.393449 11.562695 12.577944 41 H 11.162469 9.422375 12.094534 10.502170 11.793663 42 H 9.287607 8.600504 10.443509 9.835976 10.691538 43 H 2.916137 4.304232 4.246812 5.302412 5.276917 44 H 9.947064 8.448422 10.720358 9.340862 10.442142 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398313 3.329252 0.000000 34 H 9.946580 2.562209 1.782545 0.000000 35 H 8.226741 3.061651 4.269412 4.699611 0.000000 36 H 9.963275 2.502437 4.747916 4.521916 1.777485 37 H 9.003318 2.488117 4.909122 4.831506 1.774753 38 H 8.740977 4.038715 2.567895 3.507069 3.450580 39 H 10.467905 4.300904 4.513772 4.670745 3.444586 40 H 13.942985 4.520699 6.127515 4.696287 6.453963 41 H 12.943883 5.785601 6.577218 6.217410 5.484787 42 H 12.000565 4.678439 3.636493 2.534679 6.707165 43 H 6.618987 5.166603 4.632102 5.206474 5.932547 44 H 11.472959 6.864987 4.778286 5.186482 7.124802 45 H 4.587358 6.825832 5.997080 7.006759 6.639147 46 H 4.600729 5.592527 4.467626 5.939412 3.821948 47 H 2.674336 8.951075 7.786643 9.075146 8.138869 48 H 2.673181 8.067935 6.701191 8.300455 6.074067 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963692 4.801170 0.000000 39 H 3.095285 4.632512 2.390031 0.000000 40 H 4.975795 6.201099 5.988402 4.955787 0.000000 41 H 4.460373 6.230052 4.724909 2.501819 4.297649 42 H 6.205309 6.991511 4.582179 5.346305 4.212426 43 H 6.842732 5.655002 6.600570 8.272123 9.365272 44 H 7.148481 8.296889 3.768109 4.599100 6.604735 45 H 7.950777 6.661165 7.482025 9.248875 11.196672 46 H 5.533214 4.945317 4.345674 5.923617 9.468728 47 H 9.688942 8.460599 8.858945 10.691133 13.301307 48 H 7.840320 7.199110 6.449407 8.003741 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127965 0.000000 43 H 10.431174 7.512990 0.000000 44 H 5.503118 4.168857 9.340955 0.000000 45 H 11.600623 9.310497 2.267132 10.392931 0.000000 46 H 8.400486 8.022442 4.774022 7.655028 4.295394 47 H 13.147672 11.271206 4.702808 11.667654 2.461276 48 H 10.446554 10.255621 6.322283 9.330477 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6726355692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000002 0.000001 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1344 232. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000857 -0.000003119 -0.000001965 2 9 0.000000557 -0.000002415 -0.000000164 3 9 -0.000000313 0.000001294 0.000000610 4 8 -0.000000285 0.000001398 0.000000649 5 7 0.000000161 -0.000001300 0.000003173 6 7 -0.000000003 -0.000000192 -0.000001608 7 7 -0.000000241 0.000000430 0.000004085 8 7 -0.000000050 -0.000001239 0.000005261 9 7 -0.000000629 0.000002709 -0.000001066 10 6 -0.000000153 0.000000099 0.000000260 11 6 0.000000267 -0.000000395 -0.000001549 12 6 0.000000157 -0.000001501 0.000001433 13 6 -0.000000034 0.000000343 0.000000384 14 6 -0.000000015 0.000001060 -0.000002722 15 6 0.000000459 -0.000001136 -0.000001702 16 6 0.000000116 -0.000000821 0.000000157 17 6 -0.000000392 0.000001912 0.000000655 18 6 0.000000263 -0.000001122 -0.000001618 19 6 0.000000127 -0.000000609 0.000000218 20 6 -0.000000540 0.000002244 0.000000718 21 6 0.000000042 -0.000001910 0.000003784 22 6 0.000000610 -0.000002824 -0.000001899 23 6 -0.000000205 0.000000954 0.000000576 24 6 0.000000204 -0.000000308 -0.000001545 25 6 -0.000000438 -0.000000020 0.000005161 26 6 0.000000425 -0.000001119 -0.000001984 27 6 -0.000000185 0.000001349 -0.000001121 28 6 0.000000114 -0.000000368 -0.000001841 29 6 -0.000000385 0.000002100 -0.000000980 30 6 -0.000000220 0.000001260 -0.000001322 31 6 -0.000000145 0.000002161 -0.000001188 32 1 0.000000380 -0.000001460 -0.000001871 33 1 0.000000241 -0.000001463 0.000001580 34 1 0.000000461 -0.000002563 0.000001032 35 1 -0.000000265 0.000001986 -0.000002403 36 1 -0.000000148 0.000001478 -0.000002708 37 1 0.000000109 0.000000649 -0.000004034 38 1 -0.000000446 0.000001539 0.000001892 39 1 -0.000000652 0.000002939 0.000000802 40 1 0.000000316 -0.000001600 0.000000048 41 1 -0.000000755 0.000003494 0.000000969 42 1 0.000000429 -0.000003168 0.000003472 43 1 0.000000852 -0.000003749 -0.000002045 44 1 -0.000000594 0.000001037 0.000006245 45 1 0.000000634 -0.000002364 -0.000002389 46 1 -0.000000355 0.000001942 -0.000000768 47 1 0.000000321 -0.000000975 -0.000002142 48 1 -0.000000657 0.000003367 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001707 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 0.000000042 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= -4.73D-11 DEPred=-2.73D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.15197675D-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= 1.55663585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 0.00000 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D102 0.02110 -0.00000 0.00000 -0.00001 -0.00001 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 0.00000 -0.00001 -0.00001 -3.12057 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00001 0.00001 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 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 0.000036 0.000004 NO Predicted change in Energy=-1.907659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550709 2.613050 2 9 0 -3.555457 -0.924292 1.740453 3 9 0 -6.938799 -0.986696 -1.491133 4 8 0 -0.783502 0.306813 -1.221866 5 7 0 -2.203782 2.004647 0.784486 6 7 0 1.569205 -1.036960 0.238667 7 7 0 -1.994657 2.742607 -0.325302 8 7 0 -3.829735 3.466277 0.764794 9 7 0 8.696816 0.780411 -1.731149 10 6 0 -1.506662 -0.179499 -0.116713 11 6 0 -0.867566 -1.537871 0.290949 12 6 0 -1.387735 0.834059 1.046908 13 6 0 -2.976275 -0.397511 -0.489787 14 6 0 -0.783455 -2.491130 -0.903807 15 6 0 0.498721 -1.349546 0.899593 16 6 0 -3.934627 -0.764332 0.453199 17 6 0 -3.420327 -0.237580 -1.803039 18 6 0 2.669098 -0.932665 1.066650 19 6 0 -5.270063 -0.968424 0.152990 20 6 0 -4.752099 -0.433354 -2.158058 21 6 0 -3.306618 2.438570 1.412920 22 6 0 2.416192 -1.173745 2.389663 23 6 0 -5.651864 -0.795507 -1.168831 24 6 0 3.973883 -0.574165 0.479467 25 6 0 -2.993495 3.608016 -0.292590 26 6 0 5.158062 -0.666370 1.223134 27 6 0 4.034256 -0.132023 -0.848413 28 6 0 6.375315 -0.316835 0.660583 29 6 0 5.247065 0.218520 -1.422338 30 6 0 6.420956 0.127788 -0.666390 31 6 0 7.681615 0.489276 -1.256098 32 1 0 -1.519498 -1.969445 1.057606 33 1 0 -0.343403 1.144269 1.131739 34 1 0 -1.718785 0.407353 1.993568 35 1 0 -0.125092 -2.073240 -1.666098 36 1 0 -1.773499 -2.650970 -1.336803 37 1 0 -0.383536 -3.455385 -0.583217 38 1 0 -1.026483 1.241694 -1.341716 39 1 0 -2.695111 0.039273 -2.559138 40 1 0 -5.980299 -1.248892 0.920517 41 1 0 -5.093702 -0.310216 -3.178584 42 1 0 -3.674684 1.985503 2.322985 43 1 0 3.095484 -1.143402 3.228635 44 1 0 -3.115051 4.364799 -1.054163 45 1 0 5.135332 -1.024909 2.246406 46 1 0 3.117391 -0.064865 -1.421924 47 1 0 7.289525 -0.391385 1.238452 48 1 0 5.290731 0.562863 -2.449478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531294 4.239656 6.295503 0.000000 5 N 4.975465 3.364459 6.045409 2.987522 0.000000 6 N 2.561246 5.341368 8.682216 3.078005 4.876958 7 N 5.885795 4.488830 6.301699 2.864231 1.349055 8 N 7.044985 4.506023 5.880855 4.817527 2.186429 9 N 9.345262 12.848198 15.736986 9.505792 11.253897 10 C 3.802588 2.863798 5.661158 1.407417 2.463459 11 C 2.834463 3.114851 6.351337 2.387160 3.818178 12 C 3.569776 2.876077 6.369546 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826815 14 C 3.953250 4.138971 6.363689 2.815962 5.007961 15 C 1.744572 4.162240 7.820737 2.981310 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219567 3.611948 3.610832 2.754446 3.633573 18 C 2.535022 6.260924 9.942679 4.323663 5.696699 19 C 6.536532 2.337062 2.342681 4.862683 4.317409 20 C 7.373676 4.107476 2.352155 4.144161 4.593075 21 C 5.820160 3.387926 5.775700 4.225234 1.341441 22 C 1.715290 6.012012 10.129730 5.047102 5.832918 23 C 7.480436 3.588236 1.340386 4.991881 4.852379 24 C 3.981070 7.642227 11.096851 5.128681 6.701258 25 C 7.009102 4.999088 6.173598 4.079897 2.086752 26 C 4.698521 8.732672 12.401771 6.498253 7.843691 27 C 4.972873 8.058142 11.025039 4.852096 6.792999 28 C 6.073786 10.007764 13.503490 7.428405 8.888505 29 C 6.290301 9.423038 12.245512 6.034544 7.973421 30 C 6.755979 10.316422 13.431506 7.228057 8.945040 31 C 8.189680 11.715343 14.696607 8.467152 10.206929 32 H 2.789426 2.388252 6.068830 3.304396 4.041812 33 H 3.266476 3.868690 7.410784 2.536627 2.078904 34 H 3.217345 2.282698 6.429235 3.350206 2.061176 35 H 4.400417 4.969112 6.902015 2.509084 5.191867 36 H 4.818658 3.953010 5.428992 3.121183 5.134178 37 H 3.891862 4.676211 7.063301 3.836923 5.915730 38 H 5.159593 4.537286 6.320089 0.973348 2.547325 39 H 6.418899 4.489447 4.494680 2.348217 3.909466 40 H 6.953986 2.580216 2.608357 5.832385 4.986592 41 H 8.325989 5.190396 2.590270 4.773604 5.423667 42 H 5.677673 2.969928 5.834031 4.872669 2.128591 43 H 2.451437 6.818923 11.089978 6.079195 6.630708 44 H 7.964971 5.998193 6.591699 4.683108 3.127517 45 H 4.424201 8.706085 12.639434 6.988203 8.073290 46 H 4.904727 7.434120 10.098591 3.923664 6.120949 47 H 6.774717 10.869665 14.500008 8.468436 9.801527 48 H 7.116439 9.900616 12.364505 6.202330 8.288848 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960575 13.052129 0.000000 10 C 3.212864 2.969908 4.411962 10.374911 0.000000 11 C 2.488272 4.469071 5.834421 10.046925 1.555572 12 C 3.591303 2.427730 3.601600 10.460337 1.547726 13 C 4.647680 3.294081 4.151051 11.797861 1.531821 14 C 2.992468 5.403118 6.895995 10.062951 2.546799 15 C 1.296329 4.946011 6.476562 8.869401 2.534452 16 C 5.514754 4.082667 4.243366 12.911659 2.561610 17 C 5.450046 3.619083 4.525477 12.160042 2.551310 18 C 1.380651 6.098834 7.853448 6.862629 4.405063 19 C 6.840148 4.972806 4.702704 14.201482 3.854650 20 C 6.787306 4.587942 4.959934 13.510321 3.842446 21 C 6.101789 2.198885 1.322838 12.518669 3.526174 22 C 2.315789 6.493416 7.948687 7.761833 4.760172 23 C 7.360923 5.157999 5.022137 14.445910 4.320777 24 C 2.460618 6.875472 8.792215 5.387744 5.526986 25 C 6.532707 1.321998 1.355525 12.113140 4.072698 26 C 3.739841 8.073424 9.902997 4.831536 6.815481 27 C 2.842029 6.699622 8.797304 4.832310 5.589223 28 C 4.878041 8.965969 10.884201 3.509087 7.921402 29 C 4.226325 7.747067 9.885331 3.508827 6.890276 30 C 5.071021 8.819080 10.875222 2.595990 7.952591 31 C 6.474973 9.978684 12.060585 1.158044 9.282774 32 H 3.328705 4.933725 5.913544 10.941294 2.140817 33 H 3.035359 2.721083 4.204864 9.489683 2.159668 34 H 3.997073 3.302526 3.914462 11.067855 2.200609 35 H 2.751845 5.337172 7.093650 9.272195 2.809909 36 H 4.032469 5.492060 6.787159 11.025306 2.769114 37 H 3.215193 6.409161 7.848747 10.085261 3.494348 38 H 3.798351 2.055042 4.152634 9.742021 1.936748 39 H 5.212522 3.576125 4.907163 11.445996 2.725016 40 H 7.583194 5.776631 5.184785 15.052145 4.715175 41 H 7.523304 5.202406 5.604440 13.909095 4.717944 42 H 6.401409 3.226317 2.155155 13.074488 3.916591 43 H 3.358685 7.324007 8.676308 7.724987 5.770634 44 H 7.265856 2.101910 2.150981 12.362295 4.910842 45 H 4.092483 8.464314 10.135993 5.635981 7.100361 46 H 2.469699 5.934436 8.094027 5.651556 4.806099 47 H 5.842807 9.922866 11.778958 3.488854 8.902487 48 H 4.861617 7.895587 10.096745 3.487798 7.224780 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494031 17 C 3.548538 3.660879 1.395490 3.583322 4.888724 18 C 3.670965 4.424884 5.880402 4.269852 2.216357 19 C 4.441315 4.372699 2.449605 4.854390 5.829368 20 C 4.723048 4.816335 2.436794 4.643029 6.144896 21 C 4.797903 2.527950 3.431147 6.002959 5.393879 22 C 3.914111 4.506011 6.162181 4.777048 2.434731 23 C 5.056833 5.074227 2.788956 5.162052 6.512682 24 C 4.940031 5.572436 7.019641 5.312294 3.585314 25 C 5.598235 3.473839 4.010415 6.515937 6.180153 26 C 6.159276 6.717872 8.317080 6.569265 4.720262 27 C 5.225171 5.824392 7.024716 5.364586 4.127699 28 C 7.354379 7.857401 9.422425 7.643484 5.971430 29 C 6.588549 7.106098 8.298944 6.631609 5.513344 30 C 7.537471 8.025576 9.413558 7.669330 6.301404 31 C 8.921389 9.363537 10.722138 8.981332 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117179 33 H 2.859291 1.092729 3.455205 4.189656 2.642382 34 H 2.721651 1.089879 2.897609 4.203668 3.033284 35 H 2.160537 4.172177 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449937 2.685975 3.766271 3.750232 39 H 3.735009 3.917204 2.133553 3.577358 4.908380 40 H 5.159447 5.044432 3.426071 5.646105 6.479835 41 H 5.604018 5.735707 3.423558 5.339403 6.999066 42 H 4.941988 2.860827 3.752095 6.229899 5.528644 43 H 4.948876 5.363724 7.158860 5.825771 3.494297 44 H 6.457710 4.456932 4.797643 7.243115 7.037773 45 H 6.334172 6.888030 8.583621 6.863357 4.839159 46 H 4.580783 5.215301 6.173516 4.622965 3.727906 47 H 8.291582 8.765458 10.410259 8.612270 6.866434 48 H 7.060287 7.543221 8.550211 6.972209 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767522 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402064 4.185343 6.869812 4.129182 4.805127 22 C 6.652099 7.247076 1.368373 8.007707 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745803 1.475049 9.258108 9.116970 25 C 4.534243 4.153583 7.384462 5.130800 4.785952 26 C 9.125755 9.106610 2.508055 10.487241 10.473684 27 C 8.099204 7.516199 2.484381 9.395356 8.888532 28 C 10.321733 10.101005 3.778912 11.674632 11.479445 29 C 9.422691 8.687729 3.763801 10.700489 10.047363 30 C 10.454064 9.913441 4.266664 11.770853 11.286147 31 C 11.808061 11.139146 5.704594 13.109400 12.500481 32 H 2.765945 3.846530 4.315013 3.985863 4.811422 33 H 4.123113 4.471005 3.659652 5.449164 5.722609 34 H 2.942030 4.210155 4.680635 4.229901 5.209969 35 H 4.551617 3.774517 4.071403 5.567803 4.933604 36 H 3.381417 2.958693 5.335338 4.156489 3.803201 37 H 4.574513 4.589590 4.290076 5.532189 5.540500 38 H 3.962721 2.851589 4.917864 5.012657 4.165623 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656409 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335456 4.693706 7.094903 3.997474 5.204944 43 H 7.567642 8.282152 2.213683 8.914739 9.544904 44 H 5.408496 4.672891 8.125106 5.877462 5.188525 45 H 9.249197 9.498273 2.735441 10.614038 10.840227 46 H 7.330505 6.551095 2.673396 8.581734 7.912431 47 H 11.257766 11.134417 4.655195 12.619605 12.511545 48 H 9.761876 8.771609 4.633867 10.983990 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837646 0.000000 23 C 4.756560 8.826068 0.000000 24 C 7.934331 2.536681 9.768362 0.000000 25 C 2.091511 7.702236 5.217829 8.162785 0.000000 26 C 9.018175 3.022593 11.072158 1.401365 9.328219 27 C 8.100000 3.766757 9.714103 1.400857 7.980358 28 C 10.094459 4.404392 12.174929 2.421961 10.202332 29 C 9.280776 4.948090 10.948934 2.422024 8.981750 30 C 10.212196 5.203036 12.118494 2.791754 10.044082 31 C 11.474523 6.616788 13.395520 4.229700 11.163013 32 H 4.769763 4.230505 4.838553 5.697218 5.924843 33 H 3.245754 3.817189 6.102057 4.692274 3.888669 34 H 2.642765 4.444638 5.188135 5.971797 4.134688 35 H 6.321305 4.869950 5.694303 4.863360 6.510832 36 H 5.984550 5.798470 4.302635 6.375293 6.461708 37 H 6.875149 4.677860 5.930698 5.330837 7.535780 38 H 3.770881 5.622237 5.057096 5.622963 3.251042 39 H 4.680578 7.217165 3.372270 7.354244 4.238183 40 H 4.581310 8.524382 2.163054 9.986767 5.829424 41 H 5.641932 9.388801 2.141532 9.781212 5.300224 42 H 1.081185 6.861783 4.882217 8.273515 3.152428 43 H 7.557397 1.079922 9.796674 2.941690 8.488266 44 H 3.135850 8.551612 5.751289 8.774872 1.080504 45 H 9.162800 2.726975 11.317246 2.161991 9.694757 46 H 7.454625 4.031066 8.803280 2.146684 7.218613 47 H 10.968926 5.068209 13.169581 3.406310 11.139111 48 H 9.609933 5.890337 11.100703 3.406705 9.085897 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075693 7.531513 8.391743 33 H 5.792486 4.971300 6.891878 6.215598 7.072698 34 H 7.002676 6.439353 8.235032 7.760614 8.567900 35 H 6.183742 4.662307 7.124162 5.845652 6.978157 36 H 7.651043 6.349302 8.708668 7.584827 8.678712 37 H 6.461487 5.534613 7.555104 6.775350 7.690719 38 H 6.961880 5.267023 7.824630 6.356948 7.560503 39 H 8.745047 6.945523 9.631512 8.025123 9.310908 40 H 11.157687 10.230729 12.393445 11.562697 12.577942 41 H 11.162466 9.422371 12.094528 10.502163 11.793656 42 H 9.287600 8.600549 10.443506 9.836019 10.691558 43 H 2.916131 4.304242 4.246810 5.302422 5.276922 44 H 9.947017 8.448451 10.720312 9.340887 10.442129 45 H 1.084505 3.404045 2.133954 3.875343 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398315 3.329250 0.000000 34 H 9.946585 2.562208 1.782546 0.000000 35 H 8.226740 3.061651 4.269416 4.699613 0.000000 36 H 9.963275 2.502437 4.747917 4.521914 1.777485 37 H 9.003320 2.488117 4.909124 4.831507 1.774753 38 H 8.740964 4.038715 2.567891 3.507067 3.450583 39 H 10.467896 4.300913 4.513770 4.670742 3.444595 40 H 13.942982 4.520700 6.127513 4.696284 6.453958 41 H 12.943874 5.785610 6.577214 6.217405 5.484794 42 H 12.000586 4.678421 3.636506 2.534682 6.707145 43 H 6.618992 5.166602 4.632101 5.206479 5.932547 44 H 11.472945 6.864984 4.778286 5.186482 7.124793 45 H 4.587357 6.825844 5.997029 7.006727 6.639182 46 H 4.600729 5.592516 4.467695 5.939460 3.821896 47 H 2.674337 8.951082 7.786605 9.075122 8.138893 48 H 2.673181 8.067927 6.701240 8.300492 6.074032 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801172 0.000000 39 H 3.095299 4.632524 2.390031 0.000000 40 H 4.975789 6.201095 5.988405 4.955788 0.000000 41 H 4.460385 6.230063 4.724911 2.501819 4.297650 42 H 6.205275 6.991490 4.582167 5.346261 4.212374 43 H 6.842732 5.655003 6.600561 8.272123 9.365274 44 H 7.148473 8.296882 3.768101 4.599073 6.604736 45 H 7.950812 6.661222 7.481983 9.248868 11.196668 46 H 5.533172 4.945255 4.345714 5.923621 9.468733 47 H 9.688966 8.460640 8.858905 10.691123 13.301301 48 H 7.840288 7.199066 6.449430 8.003739 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127904 0.000000 43 H 10.431176 7.513017 0.000000 44 H 5.503090 4.168857 9.340952 0.000000 45 H 11.600622 9.310468 2.267111 10.392859 0.000000 46 H 8.400483 8.022509 4.774036 7.655097 4.295394 47 H 13.147666 11.271188 4.702801 11.667586 2.461274 48 H 10.446546 10.255680 6.322295 9.330530 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6736999322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3439 3141. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000753 -0.000003230 -0.000001917 2 9 0.000000444 -0.000002415 -0.000000127 3 9 -0.000000259 0.000001252 0.000000607 4 8 -0.000000379 0.000001379 0.000000699 5 7 0.000000106 -0.000000991 0.000003140 6 7 0.000000224 -0.000000246 -0.000001581 7 7 -0.000000524 -0.000000032 0.000003845 8 7 -0.000000198 -0.000001267 0.000005230 9 7 -0.000000340 0.000002772 -0.000001123 10 6 0.000000083 -0.000000060 0.000000239 11 6 0.000000138 -0.000000581 -0.000001589 12 6 0.000000169 -0.000001319 0.000001520 13 6 -0.000000074 0.000000332 0.000000386 14 6 -0.000000061 0.000001032 -0.000002756 15 6 0.000000201 -0.000000974 -0.000001672 16 6 0.000000216 -0.000000927 0.000000083 17 6 -0.000000472 0.000001950 0.000000655 18 6 0.000000411 -0.000001168 -0.000001685 19 6 0.000000106 -0.000000612 0.000000259 20 6 -0.000000436 0.000002281 0.000000763 21 6 0.000000254 -0.000002056 0.000003942 22 6 0.000000671 -0.000002647 -0.000001973 23 6 -0.000000302 0.000001022 0.000000505 24 6 0.000000133 -0.000000299 -0.000001578 25 6 -0.000000155 0.000000370 0.000005402 26 6 0.000000296 -0.000001144 -0.000001946 27 6 -0.000000215 0.000001303 -0.000000995 28 6 0.000000272 -0.000000320 -0.000001879 29 6 -0.000000379 0.000002139 -0.000000926 30 6 -0.000000142 0.000001266 -0.000001279 31 6 -0.000000532 0.000002063 -0.000001174 32 1 0.000000449 -0.000001404 -0.000002001 33 1 0.000000134 -0.000001414 0.000001589 34 1 0.000000472 -0.000002606 0.000001049 35 1 -0.000000253 0.000002016 -0.000002399 36 1 -0.000000128 0.000001485 -0.000002693 37 1 0.000000120 0.000000665 -0.000004013 38 1 -0.000000414 0.000001550 0.000001859 39 1 -0.000000631 0.000002873 0.000000813 40 1 0.000000316 -0.000001600 0.000000050 41 1 -0.000000772 0.000003464 0.000000993 42 1 0.000000444 -0.000003128 0.000003442 43 1 0.000000897 -0.000003731 -0.000002070 44 1 -0.000000595 0.000001035 0.000006178 45 1 0.000000618 -0.000002406 -0.000002457 46 1 -0.000000356 0.000001960 -0.000000724 47 1 0.000000329 -0.000001002 -0.000002201 48 1 -0.000000643 0.000003372 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 RMS 0.000001708 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 0.000000046 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= 3.73D-11 DEPred=-1.91D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.56497937D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 -0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 -0.00000 0.00000 -0.00001 -0.00001 -2.90007 D6 -0.82119 -0.00000 0.00000 -0.00001 -0.00001 -0.82120 D7 1.30089 0.00000 0.00000 -0.00001 -0.00001 1.30089 D8 3.02894 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01991 0.00000 0.00000 0.00001 0.00001 -1.01989 D11 1.05743 0.00000 0.00000 0.00001 0.00001 1.05744 D12 3.12679 -0.00000 0.00000 0.00001 0.00001 3.12681 D13 1.96642 0.00000 0.00000 0.00003 0.00003 1.96645 D14 -2.23943 0.00000 0.00000 0.00003 0.00003 -2.23940 D15 -0.17007 0.00000 0.00000 0.00003 0.00003 -0.17004 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01905 -0.00000 0.00000 -0.00001 -0.00001 -3.01906 D19 0.12972 -0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 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0.00000 1.25940 D48 -3.04263 -0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 -0.00000 0.00000 0.00001 0.00001 0.10022 D50 1.18224 0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95810 0.00000 0.00000 0.00001 0.00001 -1.95809 D52 -0.93657 -0.00000 0.00000 0.00000 0.00000 -0.93657 D53 2.20627 -0.00000 0.00000 0.00001 0.00001 2.20628 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08735 0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06298 -0.00000 0.00000 -0.00000 -0.00000 -1.06298 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 -0.00000 0.00000 -0.00000 -0.00000 1.05321 D62 -1.03913 -0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86192 0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28298 -0.00000 0.00000 -0.00000 -0.00000 -1.28298 D65 -2.25666 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00001 0.00001 -3.12663 D87 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95712 0.00000 0.00000 0.00006 0.00006 -2.95705 D90 0.18455 0.00000 0.00000 0.00006 0.00006 0.18461 D91 0.19264 0.00000 0.00000 0.00006 0.00006 0.19270 D92 -2.94888 0.00000 0.00000 0.00006 0.00006 -2.94882 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00001 0.00001 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00001 -0.00001 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.861476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550688 2.613055 2 9 0 -3.555461 -0.924276 1.740456 3 9 0 -6.938798 -0.986729 -1.491135 4 8 0 -0.783506 0.306809 -1.221873 5 7 0 -2.203787 2.004654 0.784474 6 7 0 1.569205 -1.036955 0.238669 7 7 0 -1.994677 2.742601 -0.325325 8 7 0 -3.829724 3.466302 0.764801 9 7 0 8.696821 0.780398 -1.731144 10 6 0 -1.506665 -0.179498 -0.116717 11 6 0 -0.867566 -1.537866 0.290952 12 6 0 -1.387739 0.834067 1.046899 13 6 0 -2.976277 -0.397516 -0.489788 14 6 0 -0.783452 -2.491131 -0.903799 15 6 0 0.498720 -1.349536 0.899596 16 6 0 -3.934629 -0.764331 0.453199 17 6 0 -3.420327 -0.237603 -1.803044 18 6 0 2.669098 -0.932656 1.066652 19 6 0 -5.270064 -0.968430 0.152991 20 6 0 -4.752098 -0.433386 -2.158062 21 6 0 -3.306606 2.438594 1.412926 22 6 0 2.416191 -1.173727 2.389667 23 6 0 -5.651864 -0.795530 -1.168832 24 6 0 3.973884 -0.574161 0.479469 25 6 0 -2.993502 3.608023 -0.292600 26 6 0 5.158070 -0.666432 1.223117 27 6 0 4.034249 -0.131957 -0.848390 28 6 0 6.375324 -0.316900 0.660566 29 6 0 5.247059 0.218584 -1.422314 30 6 0 6.420958 0.127786 -0.666386 31 6 0 7.681619 0.489268 -1.256094 32 1 0 -1.519498 -1.969438 1.057611 33 1 0 -0.343407 1.144279 1.131726 34 1 0 -1.718785 0.407366 1.993562 35 1 0 -0.125090 -2.073244 -1.666091 36 1 0 -1.773496 -2.650976 -1.336795 37 1 0 -0.383531 -3.455384 -0.583203 38 1 0 -1.026495 1.241687 -1.341731 39 1 0 -2.695111 0.039243 -2.559145 40 1 0 -5.980300 -1.248893 0.920520 41 1 0 -5.093700 -0.310262 -3.178590 42 1 0 -3.674658 1.985540 2.323003 43 1 0 3.095483 -1.143374 3.228638 44 1 0 -3.115066 4.364800 -1.054177 45 1 0 5.135343 -1.025026 2.246369 46 1 0 3.117379 -0.064749 -1.421886 47 1 0 7.289540 -0.391503 1.238418 48 1 0 5.290721 0.562975 -2.449438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531295 4.239657 6.295502 0.000000 5 N 4.975464 3.364454 6.045419 2.987525 0.000000 6 N 2.561247 5.341372 8.682215 3.078009 4.876962 7 N 5.885798 4.488817 6.301694 2.864230 1.349055 8 N 7.044979 4.506028 5.880907 4.817542 2.186430 9 N 9.345260 12.848203 15.736992 9.505801 11.253906 10 C 3.802588 2.863800 5.661158 1.407417 2.463461 11 C 2.834463 3.114856 6.351333 2.387160 3.818180 12 C 3.569775 2.876075 6.369550 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826820 14 C 3.953250 4.138979 6.363683 2.815961 5.007963 15 C 1.744572 4.162244 7.820735 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219564 3.611948 3.610832 2.754445 3.633584 18 C 2.535022 6.260927 9.942678 4.323667 5.696703 19 C 6.536531 2.337062 2.342682 4.862683 4.317413 20 C 7.373672 4.107476 2.352155 4.144160 4.593087 21 C 5.820153 3.387934 5.775745 4.225246 1.341441 22 C 1.715290 6.012015 10.129728 5.047105 5.832919 23 C 7.480433 3.588236 1.340386 4.991880 4.852388 24 C 3.981069 7.642231 11.096851 5.128687 6.701263 25 C 7.009101 4.999084 6.173621 4.079907 2.086752 26 C 4.698521 8.732682 12.401772 6.498269 7.843726 27 C 4.972870 8.058138 11.025040 4.852090 6.792971 28 C 6.073786 10.007774 13.503493 7.428421 8.888538 29 C 6.290299 9.423035 12.245514 6.034541 7.973398 30 C 6.755977 10.316426 13.431509 7.228065 8.945046 31 C 8.189678 11.715348 14.696611 8.467161 10.206937 32 H 2.789426 2.388260 6.068824 3.304396 4.041814 33 H 3.266477 3.868690 7.410788 2.536626 2.078904 34 H 3.217341 2.282698 6.429241 3.350206 2.061176 35 H 4.400418 4.969118 6.902010 2.509082 5.191869 36 H 4.818658 3.953019 5.428985 3.121182 5.134181 37 H 3.891862 4.676220 7.063293 3.836922 5.915732 38 H 5.159598 4.537283 6.320086 0.973348 2.547329 39 H 6.418895 4.489447 4.494679 2.348216 3.909479 40 H 6.953985 2.580216 2.608357 5.832385 4.986594 41 H 8.325984 5.190396 2.590270 4.773603 5.423681 42 H 5.677661 2.969949 5.834093 4.872683 2.128590 43 H 2.451438 6.818925 11.089976 6.079197 6.630707 44 H 7.964972 5.998187 6.591717 4.683117 3.127517 45 H 4.424201 8.706100 12.639434 6.988224 8.073347 46 H 4.904724 7.434109 10.098590 3.923642 6.120887 47 H 6.774718 10.869680 14.500012 8.468457 9.801576 48 H 7.116437 9.900609 12.364508 6.202320 8.288804 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050147 2.253778 0.000000 9 N 7.614844 10.960598 13.052133 0.000000 10 C 3.212866 2.969905 4.411976 10.374917 0.000000 11 C 2.488273 4.469069 5.834433 10.046927 1.555573 12 C 3.591305 2.427731 3.601601 10.460342 1.547727 13 C 4.647681 3.294074 4.151079 11.797867 1.531821 14 C 2.992466 5.403115 6.896014 10.062951 2.546799 15 C 1.296329 4.946014 6.476565 8.869401 2.534453 16 C 5.514757 4.082657 4.243389 12.911665 2.561610 17 C 5.450045 3.619081 4.525521 12.160049 2.551309 18 C 1.380651 6.098846 7.853447 6.862628 4.405066 19 C 6.840149 4.972796 4.702737 14.201487 3.854650 20 C 6.787304 4.587940 4.959987 13.510328 3.842446 21 C 6.101791 2.198885 1.322839 12.518668 3.526187 22 C 2.315790 6.493425 7.948680 7.761830 4.760173 23 C 7.360922 5.157993 5.022185 14.445916 4.320777 24 C 2.460619 6.875487 8.792215 5.387743 5.526989 25 C 6.532715 1.321998 1.355525 12.113156 4.072706 26 C 3.739836 8.073473 9.903029 4.831535 6.815493 27 C 2.842035 6.699600 8.797269 4.832310 5.589216 28 C 4.878038 8.966016 10.884231 3.509086 7.921414 29 C 4.226329 7.747051 9.885299 3.508827 6.890272 30 C 5.071021 8.819098 10.875223 2.595990 7.952595 31 C 6.474973 9.978704 12.060587 1.158044 9.282779 32 H 3.328704 4.933723 5.913556 10.941294 2.140816 33 H 3.035361 2.721089 4.204858 9.489687 2.159667 34 H 3.997073 3.302526 3.914461 11.067856 2.200609 35 H 2.751843 5.337169 7.093668 9.272196 2.809909 36 H 4.032468 5.492055 6.787184 11.025306 2.769114 37 H 3.215190 6.409158 7.848764 10.085257 3.494348 38 H 3.798359 2.055043 4.152648 9.742038 1.936747 39 H 5.212519 3.576130 4.907209 11.446004 2.725015 40 H 7.583196 5.776620 5.184813 15.052150 4.715175 41 H 7.523301 5.202407 5.604499 13.909102 4.717944 42 H 6.401408 3.226317 2.155155 13.074478 3.916607 43 H 3.358685 7.324014 8.676295 7.724981 5.770634 44 H 7.265866 2.101910 2.150981 12.362318 4.910848 45 H 4.092474 8.464385 10.136050 5.635982 7.100378 46 H 2.469711 5.934373 8.093958 5.651557 4.806081 47 H 5.842803 9.922933 11.779008 3.488852 8.902503 48 H 4.861623 7.895546 10.096691 3.487799 7.224770 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059920 0.000000 15 C 1.507533 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840990 4.494032 17 C 3.548534 3.660883 1.395490 3.583314 4.888721 18 C 3.670965 4.424887 5.880403 4.269850 2.216357 19 C 4.441314 4.372701 2.449605 4.854390 5.829368 20 C 4.723043 4.816340 2.436794 4.643021 6.144892 21 C 4.797914 2.527950 3.431175 6.002975 5.393880 22 C 3.914111 4.506012 6.162181 4.777048 2.434731 23 C 5.056830 5.074230 2.788956 5.162048 6.512680 24 C 4.940031 5.572439 7.019644 5.312292 3.585314 25 C 5.598242 3.473840 4.010427 6.515947 6.180157 26 C 6.159271 6.717898 8.317089 6.569245 4.720258 27 C 5.225177 5.824369 7.024713 5.364608 4.127702 28 C 7.354375 7.857424 9.422434 7.643467 5.971428 29 C 6.588554 7.106080 8.298942 6.631627 5.513347 30 C 7.537472 8.025579 9.413563 7.669330 6.301404 31 C 8.921390 9.363541 10.722143 8.981331 7.721544 32 H 1.095004 2.806620 2.643405 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897611 4.203669 3.033281 35 H 2.160537 4.172176 3.510131 1.090486 2.737817 36 H 2.170088 4.239850 2.691130 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449940 2.685972 3.766269 3.750236 39 H 3.735003 3.917208 2.133553 3.577346 4.908376 40 H 5.159448 5.044434 3.426071 5.646107 6.479835 41 H 5.604011 5.735713 3.423558 5.339392 6.999061 42 H 4.942002 2.860827 3.752131 6.229920 5.528644 43 H 4.948877 5.363724 7.158859 5.825772 3.494298 44 H 6.457716 4.456934 4.797651 7.243123 7.037778 45 H 6.334160 6.888073 8.583631 6.863320 4.839151 46 H 4.580794 5.215252 6.173506 4.623010 3.727912 47 H 8.291576 8.765493 10.410271 8.612244 6.866431 48 H 7.060296 7.543188 8.550206 6.972241 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383896 2.789571 7.991642 0.000000 20 C 2.756169 1.392114 8.106924 2.428071 0.000000 21 C 3.402090 4.185382 6.869808 4.129215 4.805172 22 C 6.652100 7.247075 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745805 1.475049 9.258110 9.116971 25 C 4.534249 4.153608 7.384469 5.130810 4.785979 26 C 9.125762 9.106615 2.508054 10.487247 10.473687 27 C 8.099201 7.516198 2.484380 9.395355 8.888532 28 C 10.321741 10.101012 3.778912 11.674638 11.479449 29 C 9.422690 8.687730 3.763800 10.700489 10.047365 30 C 10.454068 9.913446 4.266663 11.770857 11.286151 31 C 11.808066 11.139152 5.704593 13.109405 12.500486 32 H 2.765946 3.846524 4.315012 3.985862 4.811415 33 H 4.123114 4.471008 3.659656 5.449166 5.722612 34 H 2.942033 4.210160 4.680635 4.229905 5.209975 35 H 4.551620 3.774510 4.071402 5.567803 4.933597 36 H 3.381421 2.958684 5.335337 4.156490 3.803190 37 H 4.574516 4.589581 4.290072 5.532190 5.540490 38 H 3.962718 2.851586 4.917874 5.012653 4.165620 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400547 1.083203 42 H 3.335497 4.693752 7.094894 3.997526 5.205000 43 H 7.567642 8.282151 2.213682 8.914739 9.544902 44 H 5.408498 4.672912 8.125116 5.877467 5.188548 45 H 9.249207 9.498278 2.735440 10.614044 10.840229 46 H 7.330496 6.551089 2.673395 8.581729 7.912428 47 H 11.257778 11.134426 4.655195 12.619614 12.511551 48 H 9.761871 8.771608 4.633866 10.983989 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756603 8.826067 0.000000 24 C 7.934328 2.536680 9.768363 0.000000 25 C 2.091511 7.702238 5.217849 8.162795 0.000000 26 C 9.018201 3.022596 11.072161 1.401364 9.328263 27 C 8.099965 3.766751 9.714103 1.400856 7.980329 28 C 10.094481 4.404393 12.174934 2.421961 10.202375 29 C 9.280744 4.948085 10.948936 2.422024 8.981726 30 C 10.212192 5.203033 12.118498 2.791753 10.044094 31 C 11.474520 6.616786 13.395524 4.229699 11.163027 32 H 4.769774 4.230505 4.838549 5.697218 5.924848 33 H 3.245747 3.817191 6.102060 4.692278 3.888669 34 H 2.642763 4.444635 5.188141 5.971796 4.134688 35 H 6.321319 4.869950 5.694300 4.863359 6.510842 36 H 5.984573 5.798470 4.302630 6.375292 6.461720 37 H 6.875163 4.677858 5.930692 5.330833 7.535789 38 H 3.770892 5.622245 5.057093 5.622976 3.251052 39 H 4.680615 7.217163 3.372270 7.354245 4.238214 40 H 4.581338 8.524383 2.163054 9.986769 5.829430 41 H 5.641980 9.388798 2.141532 9.781213 5.300258 42 H 1.081185 6.861767 4.882275 8.273504 3.152428 43 H 7.557383 1.079922 9.796673 2.941687 8.488264 44 H 3.135850 8.551616 5.751304 8.774885 1.080504 45 H 9.162849 2.726983 11.317248 2.161991 9.694825 46 H 7.454560 4.031058 8.803277 2.146684 7.218546 47 H 10.968966 5.068213 13.169587 3.406310 11.139174 48 H 9.609882 5.890331 11.100705 3.406705 9.085847 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152502 8.075688 7.531518 8.391743 33 H 5.792519 4.971269 6.891907 6.215573 7.072701 34 H 7.002697 6.439330 8.235050 7.760595 8.567900 35 H 6.183722 4.662331 7.124146 5.845672 6.978158 36 H 7.651024 6.349323 8.708652 7.584846 8.678712 37 H 6.461453 5.534642 7.555075 6.775374 7.690715 38 H 6.961911 5.267012 7.824660 6.356942 7.560517 39 H 8.745051 6.945522 9.631519 8.025124 9.310912 40 H 11.157692 10.230727 12.393451 11.562696 12.577945 41 H 11.162467 9.422372 12.094531 10.502166 11.793660 42 H 9.287615 8.600510 10.443518 9.835983 10.691546 43 H 2.916137 4.304232 4.246812 5.302411 5.276916 44 H 9.947067 8.448425 10.720362 9.340866 10.442146 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398319 3.329251 0.000000 34 H 9.946586 2.562209 1.782545 0.000000 35 H 8.226741 3.061651 4.269414 4.699612 0.000000 36 H 9.963275 2.502436 4.747916 4.521916 1.777485 37 H 9.003316 2.488117 4.909123 4.831507 1.774753 38 H 8.740979 4.038715 2.567895 3.507069 3.450581 39 H 10.467902 4.300905 4.513772 4.670746 3.444583 40 H 13.942986 4.520700 6.127515 4.696288 6.453960 41 H 12.943880 5.785602 6.577218 6.217411 5.484783 42 H 12.000574 4.678438 3.636495 2.534680 6.707163 43 H 6.618987 5.166603 4.632101 5.206475 5.932548 44 H 11.472965 6.864988 4.778286 5.186482 7.124802 45 H 4.587358 6.825831 5.997084 7.006764 6.639146 46 H 4.600729 5.592528 4.467630 5.939416 3.821948 47 H 2.674336 8.951074 7.786649 9.075151 8.138868 48 H 2.673181 8.067936 6.701197 8.300460 6.074067 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095285 4.632511 2.390031 0.000000 40 H 4.975792 6.201097 5.988402 4.955787 0.000000 41 H 4.460371 6.230050 4.724909 2.501819 4.297649 42 H 6.205305 6.991509 4.582179 5.346303 4.212422 43 H 6.842733 5.655003 6.600567 8.272121 9.365275 44 H 7.148482 8.296889 3.768110 4.599102 6.604737 45 H 7.950776 6.661163 7.482025 9.248873 11.196674 46 H 5.533215 4.945317 4.345675 5.923614 9.468728 47 H 9.688941 8.460596 8.858946 10.691131 13.301310 48 H 7.840320 7.199109 6.449409 8.003739 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127962 0.000000 43 H 10.431173 7.512994 0.000000 44 H 5.503121 4.168857 9.340953 0.000000 45 H 11.600621 9.310505 2.267133 10.392934 0.000000 46 H 8.400483 8.022446 4.774022 7.655030 4.295394 47 H 13.147670 11.271215 4.702808 11.667658 2.461276 48 H 10.446550 10.255628 6.322282 9.330481 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894077 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6725227692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3140 599. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000003086 -0.000002029 2 9 0.000000546 -0.000002428 -0.000000196 3 9 -0.000000354 0.000001300 0.000000610 4 8 -0.000000270 0.000001483 0.000000663 5 7 -0.000000087 -0.000001283 0.000002997 6 7 0.000000043 -0.000000133 -0.000001532 7 7 -0.000000016 0.000000444 0.000004073 8 7 0.000000040 -0.000001210 0.000005402 9 7 -0.000000636 0.000002729 -0.000001042 10 6 -0.000000154 0.000000085 0.000000297 11 6 0.000000221 -0.000000317 -0.000001527 12 6 0.000000197 -0.000001478 0.000001397 13 6 -0.000000154 0.000000379 0.000000326 14 6 -0.000000016 0.000001028 -0.000002748 15 6 0.000000450 -0.000001205 -0.000001664 16 6 0.000000160 -0.000000797 0.000000204 17 6 -0.000000361 0.000001896 0.000000703 18 6 0.000000244 -0.000001108 -0.000001709 19 6 0.000000123 -0.000000606 0.000000200 20 6 -0.000000563 0.000002247 0.000000723 21 6 0.000000117 -0.000002006 0.000003912 22 6 0.000000675 -0.000002870 -0.000001856 23 6 -0.000000152 0.000000933 0.000000552 24 6 0.000000192 -0.000000310 -0.000001577 25 6 -0.000000515 -0.000000179 0.000005077 26 6 0.000000420 -0.000001120 -0.000001998 27 6 -0.000000202 0.000001339 -0.000001110 28 6 0.000000099 -0.000000373 -0.000001837 29 6 -0.000000341 0.000002086 -0.000000914 30 6 -0.000000216 0.000001286 -0.000001362 31 6 -0.000000166 0.000002126 -0.000001222 32 1 0.000000366 -0.000001465 -0.000001856 33 1 0.000000240 -0.000001443 0.000001594 34 1 0.000000449 -0.000002578 0.000001005 35 1 -0.000000262 0.000001993 -0.000002397 36 1 -0.000000130 0.000001477 -0.000002697 37 1 0.000000110 0.000000664 -0.000004032 38 1 -0.000000422 0.000001528 0.000001896 39 1 -0.000000653 0.000002928 0.000000826 40 1 0.000000318 -0.000001600 0.000000061 41 1 -0.000000759 0.000003498 0.000000973 42 1 0.000000396 -0.000003139 0.000003434 43 1 0.000000867 -0.000003738 -0.000002049 44 1 -0.000000589 0.000001037 0.000006239 45 1 0.000000636 -0.000002354 -0.000002381 46 1 -0.000000343 0.000001937 -0.000000760 47 1 0.000000339 -0.000000965 -0.000002140 48 1 -0.000000656 0.000003366 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001707 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 0.000000051 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= -3.50D-11 DEPred=-1.86D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.15795500D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 -0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 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D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.237505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550711 2.613048 2 9 0 -3.555456 -0.924296 1.740451 3 9 0 -6.938800 -0.986694 -1.491133 4 8 0 -0.783502 0.306814 -1.221866 5 7 0 -2.203781 2.004646 0.784488 6 7 0 1.569205 -1.036961 0.238667 7 7 0 -1.994657 2.742606 -0.325301 8 7 0 -3.829732 3.466278 0.764799 9 7 0 8.696815 0.780412 -1.731148 10 6 0 -1.506662 -0.179499 -0.116714 11 6 0 -0.867567 -1.537871 0.290947 12 6 0 -1.387735 0.834057 1.046908 13 6 0 -2.976275 -0.397511 -0.489787 14 6 0 -0.783455 -2.491129 -0.903810 15 6 0 0.498720 -1.349548 0.899591 16 6 0 -3.934627 -0.764333 0.453198 17 6 0 -3.420328 -0.237578 -1.803039 18 6 0 2.669098 -0.932666 1.066649 19 6 0 -5.270063 -0.968424 0.152990 20 6 0 -4.752100 -0.433351 -2.158058 21 6 0 -3.306616 2.438570 1.412923 22 6 0 2.416191 -1.173747 2.389663 23 6 0 -5.651865 -0.795505 -1.168831 24 6 0 3.973883 -0.574165 0.479466 25 6 0 -2.993493 3.608016 -0.292587 26 6 0 5.158060 -0.666359 1.223138 27 6 0 4.034257 -0.132035 -0.848417 28 6 0 6.375313 -0.316824 0.660586 29 6 0 5.247066 0.218509 -1.422341 30 6 0 6.420956 0.127788 -0.666390 31 6 0 7.681615 0.489276 -1.256097 32 1 0 -1.519498 -1.969446 1.057604 33 1 0 -0.343403 1.144267 1.131740 34 1 0 -1.718785 0.407351 1.993568 35 1 0 -0.125091 -2.073239 -1.666100 36 1 0 -1.773499 -2.650969 -1.336807 37 1 0 -0.383536 -3.455385 -0.583221 38 1 0 -1.026483 1.241695 -1.341714 39 1 0 -2.695112 0.039277 -2.559138 40 1 0 -5.980298 -1.248894 0.920516 41 1 0 -5.093704 -0.310211 -3.178583 42 1 0 -3.674681 1.985504 2.322989 43 1 0 3.095483 -1.143404 3.228634 44 1 0 -3.115050 4.364800 -1.054159 45 1 0 5.135329 -1.024889 2.246413 46 1 0 3.117394 -0.064885 -1.421931 47 1 0 7.289522 -0.391365 1.238459 48 1 0 5.290734 0.562843 -2.449485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531293 4.239656 6.295504 0.000000 5 N 4.975464 3.364460 6.045409 2.987521 0.000000 6 N 2.561246 5.341367 8.682216 3.078005 4.876958 7 N 5.885793 4.488830 6.301697 2.864230 1.349055 8 N 7.044983 4.506026 5.880858 4.817528 2.186429 9 N 9.345262 12.848198 15.736986 9.505792 11.253896 10 C 3.802587 2.863798 5.661158 1.407417 2.463459 11 C 2.834463 3.114850 6.351337 2.387160 3.818178 12 C 3.569775 2.876077 6.369545 2.406329 1.450887 13 C 4.990078 2.363666 4.129338 2.416665 2.826814 14 C 3.953250 4.138970 6.363690 2.815962 5.007961 15 C 1.744572 4.162239 7.820738 2.981310 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282198 17 C 6.219566 3.611948 3.610832 2.754446 3.633572 18 C 2.535022 6.260922 9.942679 4.323662 5.696698 19 C 6.536531 2.337062 2.342681 4.862683 4.317409 20 C 7.373676 4.107476 2.352155 4.144161 4.593074 21 C 5.820158 3.387929 5.775702 4.225234 1.341441 22 C 1.715290 6.012011 10.129730 5.047102 5.832916 23 C 7.480435 3.588236 1.340386 4.991881 4.852378 24 C 3.981070 7.642226 11.096851 5.128681 6.701257 25 C 7.009100 4.999090 6.173598 4.079897 2.086751 26 C 4.698521 8.732669 12.401771 6.498251 7.843685 27 C 4.972873 8.058143 11.025040 4.852098 6.793004 28 C 6.073787 10.007762 13.503489 7.428404 8.888500 29 C 6.290302 9.423039 12.245513 6.034545 7.973425 30 C 6.755979 10.316422 13.431506 7.228057 8.945039 31 C 8.189680 11.715342 14.696607 8.467152 10.206928 32 H 2.789426 2.388251 6.068829 3.304396 4.041812 33 H 3.266475 3.868690 7.410784 2.536627 2.078904 34 H 3.217344 2.282698 6.429234 3.350206 2.061176 35 H 4.400417 4.969111 6.902016 2.509083 5.191867 36 H 4.818658 3.953010 5.428993 3.121183 5.134178 37 H 3.891863 4.676210 7.063301 3.836923 5.915729 38 H 5.159592 4.537286 6.320090 0.973348 2.547324 39 H 6.418899 4.489447 4.494680 2.348217 3.909465 40 H 6.953985 2.580216 2.608357 5.832386 4.986592 41 H 8.325989 5.190396 2.590270 4.773605 5.423665 42 H 5.677671 2.969933 5.834035 4.872670 2.128591 43 H 2.451437 6.818921 11.089977 6.079195 6.630707 44 H 7.964970 5.998194 6.591699 4.683107 3.127516 45 H 4.424201 8.706082 12.639434 6.988201 8.073280 46 H 4.904728 7.434122 10.098592 3.923668 6.120960 47 H 6.774717 10.869662 14.500008 8.468433 9.801518 48 H 7.116440 9.900617 12.364506 6.202333 8.288856 6 7 8 9 10 6 N 0.000000 7 N 5.225352 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614844 10.960575 13.052127 0.000000 10 C 3.212864 2.969907 4.411962 10.374911 0.000000 11 C 2.488272 4.469070 5.834422 10.046925 1.555572 12 C 3.591303 2.427730 3.601600 10.460336 1.547726 13 C 4.647680 3.294080 4.151053 11.797861 1.531821 14 C 2.992468 5.403117 6.895996 10.062951 2.546799 15 C 1.296329 4.946010 6.476562 8.869401 2.534452 16 C 5.514754 4.082666 4.243368 12.911659 2.561610 17 C 5.450046 3.619080 4.525478 12.160042 2.551310 18 C 1.380651 6.098833 7.853446 6.862629 4.405063 19 C 6.840147 4.972805 4.702707 14.201482 3.854650 20 C 6.787306 4.587940 4.959936 13.510322 3.842446 21 C 6.101788 2.198885 1.322838 12.518667 3.526175 22 C 2.315789 6.493415 7.948684 7.761833 4.760171 23 C 7.360923 5.157997 5.022140 14.445910 4.320777 24 C 2.460618 6.875471 8.792213 5.387744 5.526985 25 C 6.532706 1.321998 1.355526 12.113138 4.072698 26 C 3.739841 8.073418 9.902988 4.831536 6.815480 27 C 2.842028 6.699628 8.797309 4.832310 5.589224 28 C 4.878042 8.965963 10.884193 3.509087 7.921400 29 C 4.226324 7.747072 9.885335 3.508827 6.890277 30 C 5.071021 8.819079 10.875220 2.595990 7.952590 31 C 6.474973 9.978683 12.060583 1.158044 9.282774 32 H 3.328705 4.933725 5.913545 10.941294 2.140817 33 H 3.035359 2.721084 4.204863 9.489682 2.159668 34 H 3.997073 3.302525 3.914461 11.067855 2.200608 35 H 2.751844 5.337170 7.093651 9.272194 2.809909 36 H 4.032469 5.492058 6.787161 11.025305 2.769114 37 H 3.215193 6.409159 7.848748 10.085261 3.494348 38 H 3.798351 2.055041 4.152634 9.742021 1.936748 39 H 5.212522 3.576123 4.907164 11.445997 2.725016 40 H 7.583194 5.776631 5.184788 15.052145 4.715174 41 H 7.523304 5.202403 5.604441 13.909096 4.717944 42 H 6.401408 3.226317 2.155155 13.074486 3.916592 43 H 3.358685 7.324006 8.676304 7.724988 5.770633 44 H 7.265855 2.101910 2.150981 12.362294 4.910842 45 H 4.092485 8.464304 10.135980 5.635981 7.100359 46 H 2.469697 5.934448 8.094039 5.651556 4.806103 47 H 5.842808 9.922858 11.778946 3.488854 8.902485 48 H 4.861616 7.895597 10.096754 3.487798 7.224783 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507532 2.889385 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494031 17 C 3.548539 3.660879 1.395490 3.583323 4.888724 18 C 3.670965 4.424883 5.880402 4.269852 2.216357 19 C 4.441314 4.372699 2.449605 4.854391 5.829368 20 C 4.723049 4.816335 2.436794 4.643031 6.144896 21 C 4.797903 2.527950 3.431149 6.002960 5.393879 22 C 3.914111 4.506010 6.162181 4.777048 2.434731 23 C 5.056833 5.074226 2.788956 5.162053 6.512682 24 C 4.940031 5.572435 7.019641 5.312294 3.585314 25 C 5.598235 3.473839 4.010415 6.515937 6.180153 26 C 6.159277 6.717868 8.317079 6.569269 4.720263 27 C 5.225170 5.824396 7.024718 5.364582 4.127698 28 C 7.354379 7.857397 9.422424 7.643487 5.971430 29 C 6.588548 7.106102 8.298945 6.631606 5.513344 30 C 7.537471 8.025575 9.413558 7.669330 6.301404 31 C 8.921389 9.363537 10.722138 8.981332 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189655 2.642381 34 H 2.721651 1.089879 2.897609 4.203668 3.033284 35 H 2.160537 4.172176 3.510132 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722435 38 H 3.227511 2.449937 2.685976 3.766271 3.750231 39 H 3.735010 3.917203 2.133553 3.577359 4.908381 40 H 5.159447 5.044432 3.426071 5.646105 6.479834 41 H 5.604018 5.735707 3.423558 5.339405 6.999067 42 H 4.941989 2.860827 3.752098 6.229901 5.528644 43 H 4.948876 5.363723 7.158859 5.825772 3.494297 44 H 6.457710 4.456932 4.797642 7.243114 7.037773 45 H 6.334173 6.888023 8.583619 6.863364 4.839160 46 H 4.580781 5.215310 6.173519 4.622957 3.727905 47 H 8.291583 8.765451 10.410258 8.612275 6.866435 48 H 7.060285 7.543227 8.550212 6.972203 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634293 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402067 4.185345 6.869810 4.129184 4.805129 22 C 6.652098 7.247076 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910840 7.745804 1.475049 9.258108 9.116970 25 C 4.534244 4.153582 7.384460 5.130800 4.785951 26 C 9.125753 9.106610 2.508055 10.487240 10.473684 27 C 8.099205 7.516201 2.484381 9.395357 8.888533 28 C 10.321731 10.101005 3.778912 11.674631 11.479445 29 C 9.422692 8.687730 3.763801 10.700490 10.047364 30 C 10.454064 9.913441 4.266664 11.770853 11.286147 31 C 11.808061 11.139147 5.704594 13.109400 12.500481 32 H 2.765945 3.846530 4.315013 3.985863 4.811422 33 H 4.123113 4.471005 3.659651 5.449164 5.722609 34 H 2.942030 4.210155 4.680635 4.229900 5.209969 35 H 4.551618 3.774518 4.071403 5.567804 4.933606 36 H 3.381418 2.958694 5.335338 4.156490 3.803202 37 H 4.574513 4.589590 4.290077 5.532189 5.540501 38 H 3.962721 2.851589 4.917863 5.012658 4.165623 39 H 3.355049 1.083638 6.547194 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335460 4.693709 7.094902 3.997479 5.204947 43 H 7.567641 8.282152 2.213683 8.914738 9.544904 44 H 5.408497 4.672889 8.125105 5.877462 5.188523 45 H 9.249195 9.498272 2.735442 10.614037 10.840227 46 H 7.330507 6.551097 2.673396 8.581736 7.912432 47 H 11.257764 11.134417 4.655195 12.619604 12.511544 48 H 9.761877 8.771611 4.633867 10.983992 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756562 8.826067 0.000000 24 C 7.934329 2.536681 9.768362 0.000000 25 C 2.091511 7.702234 5.217829 8.162784 0.000000 26 C 9.018167 3.022593 11.072157 1.401365 9.328212 27 C 8.100005 3.766757 9.714104 1.400857 7.980364 28 C 10.094451 4.404391 12.174929 2.421961 10.202325 29 C 9.280780 4.948091 10.948935 2.422024 8.981755 30 C 10.212194 5.203036 12.118494 2.791754 10.044081 31 C 11.474521 6.616789 13.395520 4.229700 11.163011 32 H 4.769764 4.230505 4.838553 5.697218 5.924843 33 H 3.245753 3.817187 6.102057 4.692274 3.888669 34 H 2.642764 4.444636 5.188134 5.971796 4.134688 35 H 6.321305 4.869950 5.694305 4.863360 6.510832 36 H 5.984552 5.798471 4.302636 6.375293 6.461708 37 H 6.875150 4.677860 5.930698 5.330838 7.535780 38 H 3.770881 5.622236 5.057097 5.622963 3.251042 39 H 4.680579 7.217165 3.372270 7.354245 4.238182 40 H 4.581313 8.524381 2.163054 9.986767 5.829425 41 H 5.641933 9.388801 2.141532 9.781213 5.300223 42 H 1.081185 6.861780 4.882220 8.273513 3.152428 43 H 7.557394 1.079922 9.796674 2.941691 8.488264 44 H 3.135850 8.551610 5.751288 8.774871 1.080504 45 H 9.162788 2.726974 11.317245 2.161992 9.694745 46 H 7.454635 4.031067 8.803281 2.146684 7.218626 47 H 10.968915 5.068209 13.169581 3.406310 11.139100 48 H 9.609941 5.890338 11.100704 3.406705 9.085907 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805529 6.152495 8.075694 7.531512 8.391743 33 H 5.792480 4.971305 6.891873 6.215602 7.072697 34 H 7.002672 6.439356 8.235028 7.760617 8.567900 35 H 6.183745 4.662302 7.124164 5.845648 6.978157 36 H 7.651046 6.349298 8.708671 7.584824 8.678712 37 H 6.461492 5.534608 7.555108 6.775345 7.690719 38 H 6.961876 5.267026 7.824626 6.356951 7.560502 39 H 8.745047 6.945525 9.631512 8.025124 9.310908 40 H 11.157686 10.230729 12.393443 11.562697 12.577942 41 H 11.162466 9.422372 12.094528 10.502164 11.793657 42 H 9.287592 8.600553 10.443499 9.836023 10.691556 43 H 2.916130 4.304244 4.246809 5.302423 5.276923 44 H 9.947009 8.448458 10.720305 9.340893 10.442128 45 H 1.084505 3.404045 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398315 3.329250 0.000000 34 H 9.946585 2.562208 1.782546 0.000000 35 H 8.226740 3.061651 4.269416 4.699612 0.000000 36 H 9.963274 2.502437 4.747916 4.521914 1.777485 37 H 9.003320 2.488117 4.909124 4.831506 1.774753 38 H 8.740963 4.038715 2.567891 3.507067 3.450583 39 H 10.467897 4.300913 4.513769 4.670741 3.444596 40 H 13.942982 4.520699 6.127513 4.696283 6.453959 41 H 12.943875 5.785610 6.577214 6.217404 5.484796 42 H 12.000583 4.678423 3.636504 2.534682 6.707147 43 H 6.618993 5.166602 4.632099 5.206477 5.932547 44 H 11.472943 6.864984 4.778285 5.186482 7.124792 45 H 4.587357 6.825847 5.997019 7.006720 6.639188 46 H 4.600729 5.592514 4.467706 5.939467 3.821886 47 H 2.674337 8.951083 7.786597 9.075116 8.138897 48 H 2.673181 8.067925 6.701248 8.300497 6.074025 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801172 0.000000 39 H 3.095300 4.632525 2.390032 0.000000 40 H 4.975790 6.201095 5.988406 4.955787 0.000000 41 H 4.460386 6.230064 4.724911 2.501819 4.297650 42 H 6.205278 6.991492 4.582167 5.346263 4.212378 43 H 6.842733 5.655004 6.600560 8.272123 9.365273 44 H 7.148472 8.296881 3.768101 4.599071 6.604736 45 H 7.950818 6.661231 7.481977 9.248868 11.196667 46 H 5.533164 4.945244 4.345722 5.923623 9.468735 47 H 9.688970 8.460647 8.858900 10.691122 13.301299 48 H 7.840282 7.199058 6.449436 8.003741 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127906 0.000000 43 H 10.431176 7.513013 0.000000 44 H 5.503088 4.168857 9.340950 0.000000 45 H 11.600623 9.310456 2.267108 10.392847 0.000000 46 H 8.400485 8.022518 4.774038 7.655111 4.295394 47 H 13.147666 11.271178 4.702800 11.667575 2.461274 48 H 10.446547 10.255687 6.322297 9.330541 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6737454415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3337. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3140 599. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000003243 -0.000001899 2 9 0.000000439 -0.000002400 -0.000000088 3 9 -0.000000230 0.000001253 0.000000614 4 8 -0.000000400 0.000001319 0.000000685 5 7 0.000000214 -0.000000965 0.000003220 6 7 0.000000253 -0.000000288 -0.000001591 7 7 -0.000000668 -0.000000040 0.000003882 8 7 -0.000000265 -0.000001257 0.000005158 9 7 -0.000000313 0.000002771 -0.000001144 10 6 0.000000115 -0.000000072 0.000000217 11 6 0.000000159 -0.000000617 -0.000001603 12 6 0.000000166 -0.000001314 0.000001558 13 6 -0.000000001 0.000000315 0.000000377 14 6 -0.000000062 0.000001039 -0.000002740 15 6 0.000000154 -0.000000939 -0.000001672 16 6 0.000000183 -0.000000962 0.000000060 17 6 -0.000000491 0.000001962 0.000000635 18 6 0.000000453 -0.000001133 -0.000001660 19 6 0.000000095 -0.000000610 0.000000260 20 6 -0.000000427 0.000002274 0.000000772 21 6 0.000000259 -0.000002040 0.000003883 22 6 0.000000664 -0.000002633 -0.000002024 23 6 -0.000000324 0.000001032 0.000000508 24 6 0.000000114 -0.000000301 -0.000001578 25 6 -0.000000096 0.000000458 0.000005417 26 6 0.000000250 -0.000001146 -0.000001962 27 6 -0.000000202 0.000001292 -0.000000957 28 6 0.000000301 -0.000000315 -0.000001873 29 6 -0.000000418 0.000002148 -0.000000951 30 6 -0.000000142 0.000001258 -0.000001266 31 6 -0.000000549 0.000002066 -0.000001149 32 1 0.000000465 -0.000001394 -0.000002018 33 1 0.000000138 -0.000001428 0.000001589 34 1 0.000000478 -0.000002600 0.000001057 35 1 -0.000000252 0.000002016 -0.000002402 36 1 -0.000000137 0.000001482 -0.000002699 37 1 0.000000120 0.000000655 -0.000004016 38 1 -0.000000431 0.000001547 0.000001859 39 1 -0.000000624 0.000002879 0.000000805 40 1 0.000000317 -0.000001599 0.000000043 41 1 -0.000000768 0.000003461 0.000000996 42 1 0.000000451 -0.000003141 0.000003455 43 1 0.000000895 -0.000003740 -0.000002065 44 1 -0.000000603 0.000001032 0.000006188 45 1 0.000000621 -0.000002415 -0.000002457 46 1 -0.000000354 0.000001965 -0.000000724 47 1 0.000000326 -0.000001009 -0.000002209 48 1 -0.000000638 0.000003374 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000062 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= 8.19D-12 DEPred=-2.24D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.58627905D-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: 0.48182 0.51818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 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3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.921442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550698 2.613052 2 9 0 -3.555459 -0.924285 1.740454 3 9 0 -6.938798 -0.986713 -1.491135 4 8 0 -0.783504 0.306812 -1.221869 5 7 0 -2.203785 2.004650 0.784482 6 7 0 1.569205 -1.036958 0.238668 7 7 0 -1.994668 2.742604 -0.325313 8 7 0 -3.829729 3.466290 0.764801 9 7 0 8.696819 0.780403 -1.731146 10 6 0 -1.506664 -0.179498 -0.116715 11 6 0 -0.867566 -1.537868 0.290950 12 6 0 -1.387737 0.834062 1.046904 13 6 0 -2.976276 -0.397514 -0.489788 14 6 0 -0.783453 -2.491129 -0.903804 15 6 0 0.498720 -1.349541 0.899594 16 6 0 -3.934628 -0.764332 0.453198 17 6 0 -3.420327 -0.237591 -1.803042 18 6 0 2.669098 -0.932660 1.066651 19 6 0 -5.270063 -0.968428 0.152990 20 6 0 -4.752099 -0.433369 -2.158061 21 6 0 -3.306612 2.438582 1.412925 22 6 0 2.416191 -1.173735 2.389665 23 6 0 -5.651864 -0.795518 -1.168832 24 6 0 3.973884 -0.574163 0.479468 25 6 0 -2.993499 3.608020 -0.292593 26 6 0 5.158065 -0.666397 1.223127 27 6 0 4.034253 -0.131995 -0.848404 28 6 0 6.375319 -0.316864 0.660576 29 6 0 5.247063 0.218547 -1.422328 30 6 0 6.420957 0.127786 -0.666388 31 6 0 7.681617 0.489271 -1.256096 32 1 0 -1.519498 -1.969442 1.057608 33 1 0 -0.343406 1.144274 1.131733 34 1 0 -1.718786 0.407359 1.993565 35 1 0 -0.125090 -2.073241 -1.666096 36 1 0 -1.773497 -2.650972 -1.336800 37 1 0 -0.383533 -3.455384 -0.583212 38 1 0 -1.026489 1.241691 -1.341723 39 1 0 -2.695111 0.039259 -2.559142 40 1 0 -5.980299 -1.248894 0.920517 41 1 0 -5.093701 -0.310238 -3.178587 42 1 0 -3.674670 1.985522 2.322997 43 1 0 3.095483 -1.143387 3.228636 44 1 0 -3.115059 4.364800 -1.054168 45 1 0 5.135336 -1.024959 2.246390 46 1 0 3.117386 -0.064815 -1.421908 47 1 0 7.289532 -0.391437 1.238438 48 1 0 5.290727 0.562910 -2.449461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975463 3.364456 6.045414 2.987523 0.000000 6 N 2.561247 5.341370 8.682215 3.078007 4.876961 7 N 5.885795 4.488823 6.301696 2.864230 1.349055 8 N 7.044980 4.506026 5.880883 4.817535 2.186429 9 N 9.345261 12.848201 15.736989 9.505797 11.253903 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569774 2.876076 6.369548 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953251 4.138975 6.363686 2.815962 5.007962 15 C 1.744572 4.162242 7.820736 2.981310 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219565 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260926 9.942679 4.323665 5.696701 19 C 6.536531 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593081 21 C 5.820155 3.387931 5.775724 4.225240 1.341441 22 C 1.715290 6.012013 10.129729 5.047103 5.832918 23 C 7.480435 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642229 11.096851 5.128684 6.701261 25 C 7.009100 4.999087 6.173610 4.079903 2.086752 26 C 4.698521 8.732677 12.401771 6.498261 7.843707 27 C 4.972872 8.058141 11.025040 4.852094 6.792988 28 C 6.073786 10.007769 13.503491 7.428413 8.888521 29 C 6.290300 9.423038 12.245513 6.034543 7.973412 30 C 6.755978 10.316425 13.431507 7.228062 8.945044 31 C 8.189679 11.715346 14.696609 8.467157 10.206934 32 H 2.789426 2.388256 6.068827 3.304396 4.041813 33 H 3.266475 3.868690 7.410786 2.536626 2.078904 34 H 3.217342 2.282698 6.429238 3.350206 2.061176 35 H 4.400417 4.969115 6.902012 2.509083 5.191868 36 H 4.818658 3.953015 5.428988 3.121183 5.134180 37 H 3.891863 4.676216 7.063297 3.836923 5.915731 38 H 5.159594 4.537285 6.320088 0.973348 2.547327 39 H 6.418896 4.489447 4.494679 2.348216 3.909473 40 H 6.953986 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423674 42 H 5.677666 2.969940 5.834065 4.872677 2.128590 43 H 2.451438 6.818924 11.089977 6.079196 6.630707 44 H 7.964971 5.998190 6.591708 4.683113 3.127517 45 H 4.424201 8.706092 12.639434 6.988212 8.073315 46 H 4.904726 7.434116 10.098591 3.923655 6.120924 47 H 6.774718 10.869672 14.500010 8.468446 9.801549 48 H 7.116438 9.900614 12.364507 6.202327 8.288831 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960589 13.052132 0.000000 10 C 3.212865 2.969906 4.411969 10.374915 0.000000 11 C 2.488272 4.469070 5.834428 10.046926 1.555573 12 C 3.591305 2.427730 3.601601 10.460340 1.547726 13 C 4.647681 3.294077 4.151066 11.797864 1.531821 14 C 2.992467 5.403116 6.896005 10.062951 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514756 4.082661 4.243379 12.911662 2.561610 17 C 5.450046 3.619081 4.525501 12.160046 2.551310 18 C 1.380651 6.098840 7.853447 6.862629 4.405065 19 C 6.840148 4.972800 4.702722 14.201485 3.854650 20 C 6.787305 4.587940 4.959962 13.510325 3.842446 21 C 6.101790 2.198885 1.322839 12.518670 3.526181 22 C 2.315790 6.493420 7.948682 7.761831 4.760172 23 C 7.360923 5.157995 5.022163 14.445914 4.320777 24 C 2.460618 6.875480 8.792215 5.387743 5.526988 25 C 6.532712 1.321998 1.355526 12.113149 4.072702 26 C 3.739839 8.073447 9.903011 4.831536 6.815487 27 C 2.842032 6.699615 8.797290 4.832310 5.589220 28 C 4.878040 8.965992 10.884214 3.509087 7.921408 29 C 4.226327 7.747063 9.885319 3.508827 6.890275 30 C 5.071021 8.819091 10.875223 2.595990 7.952593 31 C 6.474973 9.978696 12.060587 1.158044 9.282777 32 H 3.328704 4.933724 5.913551 10.941294 2.140817 33 H 3.035361 2.721086 4.204861 9.489686 2.159667 34 H 3.997074 3.302526 3.914461 11.067857 2.200609 35 H 2.751844 5.337170 7.093660 9.272195 2.809909 36 H 4.032468 5.492057 6.787173 11.025306 2.769114 37 H 3.215191 6.409159 7.848756 10.085258 3.494348 38 H 3.798356 2.055042 4.152642 9.742031 1.936747 39 H 5.212520 3.576127 4.907188 11.446000 2.725015 40 H 7.583195 5.776625 5.184800 15.052148 4.715175 41 H 7.523302 5.202406 5.604471 13.909099 4.717944 42 H 6.401409 3.226317 2.155155 13.074484 3.916600 43 H 3.358685 7.324010 8.676300 7.724984 5.770633 44 H 7.265862 2.101910 2.150981 12.362308 4.910845 45 H 4.092479 8.464346 10.136017 5.635981 7.100369 46 H 2.469704 5.934411 8.093999 5.651556 4.806092 47 H 5.842805 9.922898 11.778979 3.488853 8.902494 48 H 4.861620 7.895573 10.096724 3.487798 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424886 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829368 20 C 4.723046 4.816338 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431162 6.002967 5.393880 22 C 3.914111 4.506011 6.162181 4.777048 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572438 7.019643 5.312293 3.585314 25 C 5.598239 3.473840 4.010422 6.515942 6.180155 26 C 6.159274 6.717884 8.317084 6.569256 4.720260 27 C 5.225174 5.824383 7.024716 5.364595 4.127700 28 C 7.354377 7.857412 9.422429 7.643476 5.971429 29 C 6.588551 7.106092 8.298944 6.631616 5.513345 30 C 7.537472 8.025578 9.413561 7.669330 6.301404 31 C 8.921389 9.363540 10.722141 8.981331 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897610 4.203669 3.033283 35 H 2.160537 4.172176 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750234 39 H 3.735006 3.917206 2.133553 3.577351 4.908378 40 H 5.159447 5.044433 3.426071 5.646106 6.479835 41 H 5.604015 5.735710 3.423558 5.339397 6.999064 42 H 4.941996 2.860827 3.752115 6.229910 5.528644 43 H 4.948876 5.363723 7.158859 5.825772 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334167 6.888049 8.583625 6.863341 4.839155 46 H 4.580788 5.215281 6.173513 4.622984 3.727909 47 H 8.291579 8.765474 10.410265 8.612258 6.866433 48 H 7.060291 7.543208 8.550210 6.972222 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402078 4.185364 6.869810 4.129200 4.805151 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258109 9.116970 25 C 4.534246 4.153596 7.384465 5.130805 4.785966 26 C 9.125758 9.106612 2.508055 10.487244 10.473685 27 C 8.099203 7.516199 2.484381 9.395356 8.888532 28 C 10.321736 10.101008 3.778912 11.674635 11.479447 29 C 9.422691 8.687730 3.763801 10.700490 10.047364 30 C 10.454066 9.913443 4.266664 11.770855 11.286149 31 C 11.808064 11.139149 5.704594 13.109403 12.500484 32 H 2.765946 3.846527 4.315013 3.985863 4.811418 33 H 4.123114 4.471006 3.659654 5.449165 5.722611 34 H 2.942031 4.210157 4.680635 4.229903 5.209972 35 H 4.551618 3.774513 4.071402 5.567803 4.933600 36 H 3.381419 2.958688 5.335338 4.156489 3.803195 37 H 4.574515 4.589585 4.290074 5.532190 5.540495 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335479 4.693731 7.094898 3.997503 5.204975 43 H 7.567642 8.282151 2.213683 8.914739 9.544903 44 H 5.408497 4.672901 8.125111 5.877465 5.188537 45 H 9.249201 9.498275 2.735441 10.614041 10.840228 46 H 7.330502 6.551092 2.673395 8.581732 7.912430 47 H 11.257772 11.134421 4.655195 12.619609 12.511547 48 H 9.761875 8.771609 4.633866 10.983991 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756583 8.826067 0.000000 24 C 7.934330 2.536680 9.768362 0.000000 25 C 2.091511 7.702236 5.217839 8.162791 0.000000 26 C 9.018186 3.022595 11.072159 1.401365 9.328239 27 C 8.099986 3.766754 9.714103 1.400856 7.980347 28 C 10.094468 4.404392 12.174932 2.421961 10.202352 29 C 9.280763 4.948088 10.948936 2.422024 8.981742 30 C 10.212194 5.203035 12.118496 2.791753 10.044090 31 C 11.474522 6.616787 13.395522 4.229700 11.163021 32 H 4.769769 4.230505 4.838551 5.697218 5.924846 33 H 3.245750 3.817189 6.102059 4.692277 3.888669 34 H 2.642764 4.444636 5.188138 5.971797 4.134688 35 H 6.321312 4.869950 5.694301 4.863359 6.510837 36 H 5.984562 5.798471 4.302633 6.375292 6.461714 37 H 6.875157 4.677859 5.930695 5.330835 7.535785 38 H 3.770887 5.622241 5.057094 5.622970 3.251048 39 H 4.680598 7.217163 3.372270 7.354245 4.238199 40 H 4.581326 8.524382 2.163054 9.986768 5.829427 41 H 5.641958 9.388799 2.141532 9.781213 5.300241 42 H 1.081185 6.861774 4.882248 8.273509 3.152428 43 H 7.557389 1.079922 9.796674 2.941689 8.488264 44 H 3.135850 8.551613 5.751297 8.774879 1.080504 45 H 9.162820 2.726979 11.317247 2.161991 9.694787 46 H 7.454598 4.031063 8.803279 2.146684 7.218587 47 H 10.968943 5.068211 13.169584 3.406310 11.139139 48 H 9.609912 5.890334 11.100705 3.406705 9.085878 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075691 7.531515 8.391743 33 H 5.792501 4.971288 6.891892 6.215588 7.072700 34 H 7.002686 6.439344 8.235040 7.760607 8.567901 35 H 6.183733 4.662316 7.124155 5.845660 6.978157 36 H 7.651034 6.349310 8.708661 7.584835 8.678712 37 H 6.461472 5.534625 7.555090 6.775359 7.690716 38 H 6.961894 5.267019 7.824644 6.356947 7.560511 39 H 8.745049 6.945523 9.631516 8.025124 9.310910 40 H 11.157690 10.230728 12.393448 11.562697 12.577944 41 H 11.162466 9.422371 12.094529 10.502165 11.793658 42 H 9.287605 8.600532 10.443510 9.836004 10.691552 43 H 2.916134 4.304237 4.246811 5.302417 5.276919 44 H 9.947040 8.448442 10.720336 9.340880 10.442139 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398318 3.329251 0.000000 34 H 9.946586 2.562209 1.782545 0.000000 35 H 8.226740 3.061651 4.269415 4.699612 0.000000 36 H 9.963274 2.502436 4.747916 4.521915 1.777485 37 H 9.003317 2.488117 4.909123 4.831507 1.774753 38 H 8.740972 4.038715 2.567893 3.507068 3.450582 39 H 10.467899 4.300909 4.513771 4.670744 3.444589 40 H 13.942985 4.520700 6.127514 4.696286 6.453959 41 H 12.943877 5.785606 6.577216 6.217408 5.484788 42 H 12.000580 4.678430 3.636500 2.534681 6.707155 43 H 6.618990 5.166602 4.632100 5.206476 5.932548 44 H 11.472956 6.864986 4.778286 5.186482 7.124798 45 H 4.587357 6.825839 5.997053 7.006743 6.639166 46 H 4.600729 5.592521 4.467668 5.939441 3.821918 47 H 2.674336 8.951078 7.786625 9.075135 8.138882 48 H 2.673181 8.067931 6.701223 8.300479 6.074046 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095292 4.632518 2.390031 0.000000 40 H 4.975790 6.201096 5.988403 4.955787 0.000000 41 H 4.460378 6.230056 4.724910 2.501819 4.297649 42 H 6.205292 6.991500 4.582173 5.346284 4.212400 43 H 6.842733 5.655003 6.600563 8.272122 9.365274 44 H 7.148478 8.296886 3.768106 4.599088 6.604736 45 H 7.950796 6.661196 7.482002 9.248870 11.196671 46 H 5.533190 4.945281 4.345699 5.923618 9.468732 47 H 9.688955 8.460620 8.858924 10.691127 13.301305 48 H 7.840301 7.199083 6.449423 8.003740 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127935 0.000000 43 H 10.431174 7.513003 0.000000 44 H 5.503105 4.168857 9.340951 0.000000 45 H 11.600622 9.310482 2.267121 10.392893 0.000000 46 H 8.400483 8.022482 4.774030 7.655071 4.295394 47 H 13.147668 11.271198 4.702804 11.667619 2.461275 48 H 10.446548 10.255658 6.322289 9.330512 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730785003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000793 -0.000003165 -0.000001992 2 9 0.000000489 -0.000002426 -0.000000197 3 9 -0.000000317 0.000001282 0.000000605 4 8 -0.000000325 0.000001420 0.000000675 5 7 0.000000057 -0.000001166 0.000003079 6 7 -0.000000011 -0.000000196 -0.000001577 7 7 -0.000000238 0.000000254 0.000003999 8 7 -0.000000107 -0.000001266 0.000005262 9 7 -0.000000468 0.000002766 -0.000001099 10 6 -0.000000049 0.000000009 0.000000286 11 6 0.000000195 -0.000000441 -0.000001542 12 6 0.000000193 -0.000001404 0.000001467 13 6 -0.000000124 0.000000340 0.000000356 14 6 -0.000000035 0.000001022 -0.000002754 15 6 0.000000423 -0.000001066 -0.000001704 16 6 0.000000195 -0.000000870 0.000000172 17 6 -0.000000404 0.000001929 0.000000688 18 6 0.000000242 -0.000001149 -0.000001686 19 6 0.000000136 -0.000000610 0.000000232 20 6 -0.000000509 0.000002269 0.000000735 21 6 0.000000163 -0.000002004 0.000003897 22 6 0.000000651 -0.000002789 -0.000001809 23 6 -0.000000224 0.000000977 0.000000542 24 6 0.000000189 -0.000000306 -0.000001569 25 6 -0.000000362 0.000000104 0.000005266 26 6 0.000000510 -0.000001089 -0.000001909 27 6 -0.000000188 0.000001329 -0.000001208 28 6 0.000000186 -0.000000225 -0.000002078 29 6 -0.000000106 0.000002064 -0.000000818 30 6 -0.000000038 0.000001316 -0.000001386 31 6 -0.000000708 0.000001983 -0.000001023 32 1 0.000000406 -0.000001431 -0.000001932 33 1 0.000000179 -0.000001431 0.000001588 34 1 0.000000463 -0.000002586 0.000001018 35 1 -0.000000259 0.000002003 -0.000002395 36 1 -0.000000131 0.000001479 -0.000002697 37 1 0.000000113 0.000000665 -0.000004025 38 1 -0.000000417 0.000001550 0.000001876 39 1 -0.000000642 0.000002907 0.000000815 40 1 0.000000316 -0.000001603 0.000000054 41 1 -0.000000769 0.000003489 0.000000978 42 1 0.000000410 -0.000003150 0.000003438 43 1 0.000000892 -0.000003738 -0.000002058 44 1 -0.000000589 0.000001035 0.000006212 45 1 0.000000600 -0.000002345 -0.000002388 46 1 -0.000000380 0.000001900 -0.000000752 47 1 0.000000278 -0.000000946 -0.000002150 48 1 -0.000000681 0.000003311 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000069 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= 1.82D-11 DEPred=-1.92D-11 R=-9.47D-01 Trust test=-9.47D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.22184349D-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: 0.32541 0.67459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 0.00000 2.18058 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 -0.00000 -0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11466 0.00000 -0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 A52 2.12465 0.00000 -0.00000 0.00000 0.00000 2.12465 A53 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 0.00000 -0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 0.00000 -0.00000 0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 0.00000 2.08538 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A71 2.07696 0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A73 2.07695 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0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 -0.00000 0.00000 1.30089 D8 3.02895 -0.00000 -0.00000 0.00000 -0.00000 3.02895 D9 0.01403 -0.00000 -0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 0.00000 -0.00000 -1.01990 D11 1.05743 -0.00000 -0.00000 0.00000 -0.00000 1.05743 D12 3.12680 -0.00000 -0.00000 0.00000 -0.00000 3.12680 D13 1.96643 -0.00000 -0.00001 0.00001 -0.00000 1.96643 D14 -2.23942 -0.00000 -0.00001 0.00001 -0.00000 -2.23942 D15 -0.17005 -0.00000 -0.00001 0.00000 -0.00000 -0.17005 D16 -0.01984 0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 0.00000 3.12892 D18 -3.01906 0.00000 0.00000 -0.00000 0.00000 -3.01906 D19 0.12971 -0.00000 0.00000 -0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D22 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 -0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 -0.00000 0.00000 3.14039 D101 -3.13347 0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 -0.00000 0.00000 -0.00000 0.02109 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12436 -0.00000 0.00000 -0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00218 Item Value Threshold Converged? 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=-3.070855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550702 2.613050 2 9 0 -3.555460 -0.924294 1.740451 3 9 0 -6.938798 -0.986705 -1.491139 4 8 0 -0.783504 0.306815 -1.221866 5 7 0 -2.203785 2.004648 0.784488 6 7 0 1.569205 -1.036959 0.238667 7 7 0 -1.994665 2.742607 -0.325302 8 7 0 -3.829730 3.466288 0.764808 9 7 0 8.696818 0.780402 -1.731150 10 6 0 -1.506664 -0.179498 -0.116714 11 6 0 -0.867566 -1.537870 0.290948 12 6 0 -1.387739 0.834059 1.046908 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783453 -2.491128 -0.903809 15 6 0 0.498720 -1.349544 0.899592 16 6 0 -3.934629 -0.764335 0.453196 17 6 0 -3.420327 -0.237584 -1.803041 18 6 0 2.669098 -0.932662 1.066650 19 6 0 -5.270064 -0.968429 0.152986 20 6 0 -4.752098 -0.433360 -2.158062 21 6 0 -3.306614 2.438577 1.412930 22 6 0 2.416191 -1.173739 2.389664 23 6 0 -5.651864 -0.795513 -1.168835 24 6 0 3.973884 -0.574164 0.479466 25 6 0 -2.993495 3.608023 -0.292582 26 6 0 5.158062 -0.666368 1.223135 27 6 0 4.034257 -0.132026 -0.848415 28 6 0 6.375315 -0.316835 0.660583 29 6 0 5.247066 0.218515 -1.422339 30 6 0 6.420957 0.127785 -0.666391 31 6 0 7.681617 0.489269 -1.256099 32 1 0 -1.519498 -1.969445 1.057604 33 1 0 -0.343407 1.144269 1.131740 34 1 0 -1.718789 0.407353 1.993568 35 1 0 -0.125090 -2.073237 -1.666099 36 1 0 -1.773497 -2.650969 -1.336806 37 1 0 -0.383533 -3.455383 -0.583219 38 1 0 -1.026488 1.241695 -1.341717 39 1 0 -2.695110 0.039270 -2.559140 40 1 0 -5.980300 -1.248898 0.920512 41 1 0 -5.093700 -0.310224 -3.178588 42 1 0 -3.674676 1.985513 2.322998 43 1 0 3.095483 -1.143393 3.228635 44 1 0 -3.115053 4.364806 -1.054154 45 1 0 5.135331 -1.024905 2.246407 46 1 0 3.117393 -0.064869 -1.421926 47 1 0 7.289525 -0.391384 1.238453 48 1 0 5.290733 0.562855 -2.449481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531292 4.239657 6.295502 0.000000 5 N 4.975461 3.364460 6.045414 2.987523 0.000000 6 N 2.561246 5.341371 8.682216 3.078007 4.876961 7 N 5.885792 4.488828 6.301698 2.864232 1.349055 8 N 7.044979 4.506030 5.880880 4.817534 2.186429 9 N 9.345262 12.848203 15.736987 9.505796 11.253904 10 C 3.802586 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114853 6.351336 2.387160 3.818180 12 C 3.569773 2.876078 6.369547 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826818 14 C 3.953251 4.138974 6.363688 2.815962 5.007963 15 C 1.744572 4.162242 7.820737 2.981310 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282201 17 C 6.219565 3.611948 3.610832 2.754445 3.633578 18 C 2.535022 6.260927 9.942680 4.323664 5.696700 19 C 6.536532 2.337062 2.342682 4.862683 4.317412 20 C 7.373675 4.107476 2.352155 4.144160 4.593080 21 C 5.820155 3.387933 5.775719 4.225239 1.341441 22 C 1.715290 6.012015 10.129730 5.047102 5.832916 23 C 7.480436 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642231 11.096851 5.128683 6.701261 25 C 7.009098 4.999092 6.173611 4.079903 2.086752 26 C 4.698521 8.732675 12.401771 6.498255 7.843694 27 C 4.972873 8.058146 11.025040 4.852099 6.793005 28 C 6.073787 10.007768 13.503490 7.428408 8.888509 29 C 6.290301 9.423042 12.245513 6.034548 7.973428 30 C 6.755979 10.316427 13.431506 7.228061 8.945046 31 C 8.189680 11.715347 14.696608 8.467156 10.206936 32 H 2.789427 2.388255 6.068829 3.304396 4.041814 33 H 3.266471 3.868691 7.410785 2.536627 2.078904 34 H 3.217343 2.282699 6.429236 3.350206 2.061176 35 H 4.400418 4.969114 6.902013 2.509083 5.191869 36 H 4.818659 3.953013 5.428990 3.121183 5.134180 37 H 3.891865 4.676214 7.063299 3.836923 5.915731 38 H 5.159592 4.537286 6.320088 0.973348 2.547327 39 H 6.418896 4.489447 4.494680 2.348216 3.909470 40 H 6.953987 2.580216 2.608357 5.832385 4.986595 41 H 8.325987 5.190396 2.590270 4.773603 5.423672 42 H 5.677667 2.969941 5.834057 4.872675 2.128590 43 H 2.451437 6.818925 11.089978 6.079194 6.630706 44 H 7.964968 5.998196 6.591712 4.683113 3.127517 45 H 4.424201 8.706088 12.639435 6.988204 8.073291 46 H 4.904727 7.434124 10.098592 3.923668 6.120956 47 H 6.774717 10.869669 14.500009 8.468438 9.801530 48 H 7.116439 9.900620 12.364506 6.202334 8.288856 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960586 13.052133 0.000000 10 C 3.212865 2.969908 4.411969 10.374914 0.000000 11 C 2.488272 4.469071 5.834428 10.046925 1.555573 12 C 3.591306 2.427730 3.601601 10.460343 1.547727 13 C 4.647681 3.294081 4.151066 11.797864 1.531821 14 C 2.992466 5.403118 6.896005 10.062949 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514756 4.082666 4.243380 12.911662 2.561610 17 C 5.450046 3.619083 4.525497 12.160043 2.551310 18 C 1.380651 6.098837 7.853447 6.862629 4.405064 19 C 6.840149 4.972804 4.702723 14.201484 3.854650 20 C 6.787305 4.587942 4.959958 13.510322 3.842446 21 C 6.101791 2.198885 1.322839 12.518672 3.526180 22 C 2.315789 6.493416 7.948681 7.761832 4.760171 23 C 7.360923 5.157998 5.022160 14.445912 4.320777 24 C 2.460618 6.875478 8.792215 5.387743 5.526988 25 C 6.532711 1.321998 1.355525 12.113147 4.072703 26 C 3.739841 8.073430 9.902995 4.831535 6.815483 27 C 2.842029 6.699631 8.797308 4.832310 5.589225 28 C 4.878041 8.965975 10.884201 3.509087 7.921404 29 C 4.226325 7.747077 9.885336 3.508827 6.890279 30 C 5.071021 8.819089 10.875225 2.595990 7.952593 31 C 6.474973 9.978694 12.060588 1.158044 9.282777 32 H 3.328704 4.933725 5.913552 10.941294 2.140817 33 H 3.035362 2.721085 4.204861 9.489689 2.159668 34 H 3.997076 3.302526 3.914461 11.067861 2.200609 35 H 2.751843 5.337172 7.093659 9.272192 2.809909 36 H 4.032468 5.492059 6.787172 11.025303 2.769114 37 H 3.215191 6.409161 7.848756 10.085256 3.494348 38 H 3.798355 2.055043 4.152641 9.742029 1.936748 39 H 5.212521 3.576127 4.907183 11.445997 2.725015 40 H 7.583196 5.776630 5.184802 15.052148 4.715175 41 H 7.523303 5.202407 5.604465 13.909095 4.717944 42 H 6.401411 3.226317 2.155155 13.074489 3.916598 43 H 3.358685 7.324006 8.676299 7.724986 5.770633 44 H 7.265861 2.101910 2.150981 12.362304 4.910847 45 H 4.092483 8.464317 10.135988 5.635981 7.100362 46 H 2.469699 5.934445 8.094034 5.651556 4.806102 47 H 5.842807 9.922873 11.778956 3.488853 8.902489 48 H 4.861617 7.895599 10.096753 3.487798 7.224784 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530150 0.000000 14 C 1.530758 3.902221 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548537 3.660880 1.395490 3.583320 4.888723 18 C 3.670965 4.424886 5.880403 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854390 5.829369 20 C 4.723047 4.816337 2.436794 4.643027 6.144895 21 C 4.797908 2.527950 3.431161 6.002967 5.393880 22 C 3.914111 4.506010 6.162181 4.777049 2.434731 23 C 5.056833 5.074228 2.788956 5.162051 6.512682 24 C 4.940031 5.572439 7.019643 5.312292 3.585314 25 C 5.598240 3.473840 4.010424 6.515944 6.180155 26 C 6.159276 6.717875 8.317082 6.569264 4.720262 27 C 5.225171 5.824397 7.024718 5.364584 4.127699 28 C 7.354379 7.857405 9.422427 7.643483 5.971430 29 C 6.588549 7.106104 8.298946 6.631606 5.513344 30 C 7.537471 8.025581 9.413560 7.669328 6.301404 31 C 8.921389 9.363542 10.722140 8.981329 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642381 34 H 2.721651 1.089879 2.897609 4.203669 3.033284 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449938 2.685974 3.766271 3.750232 39 H 3.735007 3.917204 2.133553 3.577354 4.908378 40 H 5.159448 5.044433 3.426071 5.646105 6.479836 41 H 5.604016 5.735709 3.423558 5.339400 6.999065 42 H 4.941995 2.860827 3.752111 6.229909 5.528646 43 H 4.948876 5.363723 7.158859 5.825772 3.494297 44 H 6.457715 4.456933 4.797651 7.243121 7.037775 45 H 6.334172 6.888032 8.583621 6.863357 4.839159 46 H 4.580782 5.215307 6.173519 4.622962 3.727906 47 H 8.291582 8.765461 10.410261 8.612269 6.866435 48 H 7.060287 7.543227 8.550213 6.972206 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402078 4.185360 6.869811 4.129198 4.805146 22 C 6.652100 7.247075 1.368373 8.007708 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258110 9.116970 25 C 4.534251 4.153596 7.384463 5.130809 4.785966 26 C 9.125756 9.106610 2.508055 10.487243 10.473684 27 C 8.099206 7.516200 2.484381 9.395358 8.888532 28 C 10.321735 10.101006 3.778912 11.674634 11.479445 29 C 9.422694 8.687730 3.763801 10.700491 10.047364 30 C 10.454067 9.913442 4.266664 11.770855 11.286147 31 C 11.808064 11.139147 5.704594 13.109402 12.500482 32 H 2.765946 3.846529 4.315013 3.985864 4.811421 33 H 4.123114 4.471006 3.659654 5.449165 5.722610 34 H 2.942031 4.210156 4.680637 4.229902 5.209970 35 H 4.551618 3.774515 4.071402 5.567803 4.933602 36 H 3.381418 2.958691 5.335338 4.156489 3.803198 37 H 4.574514 4.589587 4.290075 5.532190 5.540497 38 H 3.962720 2.851587 4.917866 5.012656 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335476 4.693725 7.094901 3.997497 5.204967 43 H 7.567643 8.282151 2.213683 8.914740 9.544903 44 H 5.408503 4.672903 8.125108 5.877470 5.188538 45 H 9.249198 9.498272 2.735441 10.614040 10.840227 46 H 7.330508 6.551096 2.673395 8.581736 7.912431 47 H 11.257768 11.134418 4.655195 12.619607 12.511545 48 H 9.761879 8.771611 4.633866 10.983993 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837641 0.000000 23 C 4.756579 8.826068 0.000000 24 C 7.934331 2.536681 9.768362 0.000000 25 C 2.091511 7.702233 5.217841 8.162789 0.000000 26 C 9.018173 3.022593 11.072158 1.401365 9.328221 27 C 8.100004 3.766756 9.714104 1.400857 7.980364 28 C 10.094458 4.404392 12.174930 2.421961 10.202335 29 C 9.280780 4.948090 10.948936 2.422024 8.981758 30 C 10.212197 5.203036 12.118495 2.791754 10.044088 31 C 11.474525 6.616788 13.395521 4.229700 11.163019 32 H 4.769769 4.230505 4.838553 5.697218 5.924848 33 H 3.245751 3.817187 6.102058 4.692278 3.888668 34 H 2.642764 4.444637 5.188136 5.971800 4.134688 35 H 6.321312 4.869950 5.694302 4.863358 6.510838 36 H 5.984561 5.798471 4.302634 6.375292 6.461716 37 H 6.875156 4.677861 5.930697 5.330835 7.535786 38 H 3.770886 5.622238 5.057095 5.622968 3.251047 39 H 4.680593 7.217163 3.372270 7.354244 4.238197 40 H 4.581325 8.524384 2.163054 9.986769 5.829432 41 H 5.641951 9.388799 2.141532 9.781212 5.300240 42 H 1.081185 6.861776 4.882241 8.273513 3.152428 43 H 7.557390 1.079922 9.796675 2.941690 8.488261 44 H 3.135850 8.551609 5.751300 8.774876 1.080504 45 H 9.162796 2.726976 11.317246 2.161991 9.694756 46 H 7.454630 4.031066 8.803281 2.146684 7.218622 47 H 10.968924 5.068210 13.169582 3.406310 11.139113 48 H 9.609939 5.890337 11.100705 3.406705 9.085907 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152496 8.075693 7.531512 8.391743 33 H 5.792488 4.971306 6.891882 6.215604 7.072704 34 H 7.002679 6.439358 8.235036 7.760620 8.567905 35 H 6.183740 4.662303 7.124160 5.845649 6.978155 36 H 7.651042 6.349299 8.708667 7.584825 8.678710 37 H 6.461485 5.534609 7.555101 6.775345 7.690715 38 H 6.961884 5.267029 7.824635 6.356955 7.560509 39 H 8.745046 6.945523 9.631512 8.025123 9.310908 40 H 11.157689 10.230731 12.393447 11.562699 12.577945 41 H 11.162465 9.422370 12.094527 10.502163 11.793656 42 H 9.287595 8.600551 10.443503 9.836021 10.691557 43 H 2.916131 4.304242 4.246810 5.302421 5.276922 44 H 9.947019 8.448459 10.720316 9.340896 10.442136 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398321 3.329250 0.000000 34 H 9.946590 2.562208 1.782545 0.000000 35 H 8.226737 3.061651 4.269416 4.699613 0.000000 36 H 9.963272 2.502437 4.747916 4.521915 1.777485 37 H 9.003315 2.488117 4.909123 4.831507 1.774753 38 H 8.740970 4.038715 2.567894 3.507068 3.450582 39 H 10.467897 4.300911 4.513770 4.670742 3.444591 40 H 13.942985 4.520701 6.127514 4.696285 6.453959 41 H 12.943874 5.785609 6.577216 6.217406 5.484791 42 H 12.000586 4.678430 3.636501 2.534681 6.707153 43 H 6.618992 5.166602 4.632098 5.206478 5.932547 44 H 11.472952 6.864988 4.778285 5.186482 7.124799 45 H 4.587357 6.825844 5.997030 7.006729 6.639181 46 H 4.600729 5.592516 4.467702 5.939465 3.821892 47 H 2.674336 8.951082 7.786608 9.075125 8.138892 48 H 2.673181 8.067926 6.701248 8.300498 6.074028 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963695 4.801171 0.000000 39 H 3.095296 4.632521 2.390030 0.000000 40 H 4.975790 6.201096 5.988404 4.955787 0.000000 41 H 4.460381 6.230060 4.724909 2.501819 4.297649 42 H 6.205289 6.991499 4.582172 5.346277 4.212396 43 H 6.842733 5.655004 6.600561 8.272121 9.365276 44 H 7.148480 8.296887 3.768106 4.599087 6.604742 45 H 7.950811 6.661221 7.481986 9.248867 11.196670 46 H 5.533169 4.945250 4.345721 5.923621 9.468736 47 H 9.688965 8.460638 8.858910 10.691122 13.301303 48 H 7.840285 7.199060 6.449438 8.003740 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127927 0.000000 43 H 10.431174 7.513007 0.000000 44 H 5.503106 4.168857 9.340947 0.000000 45 H 11.600621 9.310462 2.267111 10.392859 0.000000 46 H 8.400483 8.022513 4.774035 7.655107 4.295394 47 H 13.147665 11.271183 4.702801 11.667589 2.461275 48 H 10.446546 10.255685 6.322295 9.330542 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729933633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000763 -0.000003177 -0.000001938 2 9 0.000000532 -0.000002438 -0.000000129 3 9 -0.000000281 0.000001279 0.000000615 4 8 -0.000000308 0.000001484 0.000000709 5 7 0.000000006 -0.000001196 0.000003019 6 7 0.000000220 -0.000000162 -0.000001574 7 7 -0.000000270 0.000000245 0.000003906 8 7 -0.000000080 -0.000001288 0.000005331 9 7 -0.000000467 0.000002744 -0.000001098 10 6 -0.000000052 0.000000034 0.000000229 11 6 0.000000206 -0.000000452 -0.000001566 12 6 0.000000176 -0.000001445 0.000001453 13 6 -0.000000069 0.000000387 0.000000419 14 6 -0.000000043 0.000001066 -0.000002731 15 6 0.000000245 -0.000001116 -0.000001638 16 6 0.000000148 -0.000000827 0.000000132 17 6 -0.000000464 0.000001918 0.000000619 18 6 0.000000442 -0.000001175 -0.000001677 19 6 0.000000085 -0.000000611 0.000000203 20 6 -0.000000491 0.000002265 0.000000761 21 6 0.000000143 -0.000001977 0.000003993 22 6 0.000000647 -0.000002698 -0.000002011 23 6 -0.000000229 0.000000960 0.000000528 24 6 0.000000107 -0.000000303 -0.000001580 25 6 -0.000000279 0.000000068 0.000005203 26 6 0.000000259 -0.000001152 -0.000002002 27 6 -0.000000197 0.000001317 -0.000000962 28 6 0.000000215 -0.000000370 -0.000001823 29 6 -0.000000450 0.000002130 -0.000000962 30 6 -0.000000171 0.000001271 -0.000001315 31 6 -0.000000322 0.000002115 -0.000001198 32 1 0.000000385 -0.000001441 -0.000001915 33 1 0.000000197 -0.000001414 0.000001576 34 1 0.000000457 -0.000002602 0.000001044 35 1 -0.000000256 0.000002003 -0.000002408 36 1 -0.000000132 0.000001482 -0.000002691 37 1 0.000000118 0.000000666 -0.000004019 38 1 -0.000000412 0.000001527 0.000001887 39 1 -0.000000652 0.000002893 0.000000816 40 1 0.000000324 -0.000001599 0.000000056 41 1 -0.000000758 0.000003478 0.000000990 42 1 0.000000426 -0.000003143 0.000003441 43 1 0.000000870 -0.000003730 -0.000002055 44 1 -0.000000595 0.000001030 0.000006216 45 1 0.000000642 -0.000002393 -0.000002423 46 1 -0.000000338 0.000001964 -0.000000747 47 1 0.000000345 -0.000000998 -0.000002170 48 1 -0.000000642 0.000003383 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000031 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= -4.55D-12 DEPred=-3.07D-11 R= 1.48D-01 Trust test= 1.48D-01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.44193054D-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: 0.77168 0.22832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 -0.00000 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D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.286360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550699 2.613050 2 9 0 -3.555458 -0.924293 1.740451 3 9 0 -6.938798 -0.986707 -1.491138 4 8 0 -0.783503 0.306817 -1.221866 5 7 0 -2.203786 2.004648 0.784488 6 7 0 1.569206 -1.036959 0.238667 7 7 0 -1.994668 2.742605 -0.325304 8 7 0 -3.829733 3.466285 0.764807 9 7 0 8.696820 0.780398 -1.731149 10 6 0 -1.506663 -0.179497 -0.116714 11 6 0 -0.867566 -1.537868 0.290947 12 6 0 -1.387738 0.834060 1.046908 13 6 0 -2.976276 -0.397512 -0.489788 14 6 0 -0.783453 -2.491126 -0.903809 15 6 0 0.498721 -1.349542 0.899592 16 6 0 -3.934628 -0.764334 0.453197 17 6 0 -3.420327 -0.237584 -1.803041 18 6 0 2.669099 -0.932661 1.066650 19 6 0 -5.270063 -0.968429 0.152987 20 6 0 -4.752098 -0.433361 -2.158061 21 6 0 -3.306615 2.438576 1.412930 22 6 0 2.416191 -1.173735 2.389664 23 6 0 -5.651863 -0.795514 -1.168835 24 6 0 3.973884 -0.574164 0.479466 25 6 0 -2.993501 3.608019 -0.292584 26 6 0 5.158063 -0.666374 1.223133 27 6 0 4.034257 -0.132021 -0.848413 28 6 0 6.375316 -0.316842 0.660582 29 6 0 5.247067 0.218519 -1.422337 30 6 0 6.420958 0.127783 -0.666390 31 6 0 7.681618 0.489267 -1.256098 32 1 0 -1.519497 -1.969444 1.057604 33 1 0 -0.343407 1.144272 1.131739 34 1 0 -1.718787 0.407354 1.993568 35 1 0 -0.125090 -2.073235 -1.666099 36 1 0 -1.773497 -2.650968 -1.336805 37 1 0 -0.383532 -3.455381 -0.583219 38 1 0 -1.026488 1.241697 -1.341716 39 1 0 -2.695110 0.039270 -2.559140 40 1 0 -5.980299 -1.248898 0.920513 41 1 0 -5.093700 -0.310225 -3.178588 42 1 0 -3.674675 1.985513 2.322999 43 1 0 3.095482 -1.143388 3.228636 44 1 0 -3.115060 4.364802 -1.054157 45 1 0 5.135332 -1.024915 2.246404 46 1 0 3.117393 -0.064859 -1.421923 47 1 0 7.289527 -0.391396 1.238450 48 1 0 5.290734 0.562863 -2.449477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531291 4.239657 6.295503 0.000000 5 N 4.975460 3.364458 6.045412 2.987523 0.000000 6 N 2.561247 5.341370 8.682216 3.078007 4.876962 7 N 5.885791 4.488825 6.301695 2.864230 1.349055 8 N 7.044978 4.506027 5.880877 4.817533 2.186429 9 N 9.345261 12.848202 15.736988 9.505797 11.253907 10 C 3.802586 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114852 6.351335 2.387160 3.818179 12 C 3.569771 2.876077 6.369547 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416665 2.826816 14 C 3.953252 4.138973 6.363687 2.815962 5.007962 15 C 1.744572 4.162241 7.820736 2.981310 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219565 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260925 9.942679 4.323664 5.696701 19 C 6.536531 2.337062 2.342682 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144161 4.593079 21 C 5.820153 3.387932 5.775719 4.225239 1.341441 22 C 1.715290 6.012013 10.129729 5.047101 5.832915 23 C 7.480435 3.588236 1.340386 4.991881 4.852382 24 C 3.981070 7.642230 11.096851 5.128684 6.701263 25 C 7.009097 4.999088 6.173606 4.079901 2.086752 26 C 4.698521 8.732674 12.401771 6.498256 7.843698 27 C 4.972873 8.058145 11.025041 4.852099 6.793004 28 C 6.073786 10.007767 13.503490 7.428409 8.888514 29 C 6.290301 9.423041 12.245514 6.034547 7.973428 30 C 6.755979 10.316426 13.431507 7.228061 8.945048 31 C 8.189679 11.715347 14.696608 8.467156 10.206939 32 H 2.789427 2.388254 6.068828 3.304396 4.041812 33 H 3.266472 3.868690 7.410785 2.536626 2.078904 34 H 3.217340 2.282699 6.429237 3.350206 2.061176 35 H 4.400419 4.969113 6.902012 2.509083 5.191868 36 H 4.818659 3.953011 5.428989 3.121184 5.134179 37 H 3.891866 4.676213 7.063298 3.836923 5.915730 38 H 5.159591 4.537285 6.320088 0.973348 2.547326 39 H 6.418896 4.489447 4.494679 2.348217 3.909470 40 H 6.953985 2.580216 2.608357 5.832386 4.986593 41 H 8.325987 5.190396 2.590270 4.773605 5.423671 42 H 5.677664 2.969940 5.834058 4.872675 2.128591 43 H 2.451437 6.818923 11.089977 6.079193 6.630704 44 H 7.964967 5.998192 6.591705 4.683111 3.127517 45 H 4.424201 8.706087 12.639434 6.988206 8.073296 46 H 4.904727 7.434123 10.098592 3.923666 6.120952 47 H 6.774717 10.869668 14.500009 8.468440 9.801536 48 H 7.116439 9.900619 12.364507 6.202334 8.288854 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050147 2.253778 0.000000 9 N 7.614844 10.960592 13.052138 0.000000 10 C 3.212866 2.969906 4.411968 10.374915 0.000000 11 C 2.488272 4.469069 5.834426 10.046925 1.555573 12 C 3.591307 2.427730 3.601601 10.460344 1.547726 13 C 4.647681 3.294077 4.151063 11.797864 1.531821 14 C 2.992466 5.403116 6.896003 10.062948 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514756 4.082662 4.243376 12.911663 2.561610 17 C 5.450046 3.619080 4.525495 12.160045 2.551310 18 C 1.380651 6.098839 7.853448 6.862629 4.405064 19 C 6.840148 4.972801 4.702718 14.201485 3.854650 20 C 6.787305 4.587939 4.959955 13.510324 3.842446 21 C 6.101792 2.198885 1.322838 12.518676 3.526180 22 C 2.315789 6.493416 7.948680 7.761832 4.760171 23 C 7.360923 5.157994 5.022157 14.445913 4.320777 24 C 2.460618 6.875481 8.792218 5.387743 5.526988 25 C 6.532713 1.321998 1.355526 12.113154 4.072701 26 C 3.739840 8.073436 9.903000 4.831535 6.815484 27 C 2.842030 6.699631 8.797308 4.832310 5.589225 28 C 4.878041 8.965982 10.884207 3.509087 7.921405 29 C 4.226325 7.747078 9.885337 3.508827 6.890279 30 C 5.071021 8.819093 10.875229 2.595990 7.952594 31 C 6.474973 9.978699 12.060593 1.158044 9.282777 32 H 3.328704 4.933724 5.913549 10.941294 2.140817 33 H 3.035364 2.721086 4.204861 9.489691 2.159667 34 H 3.997076 3.302526 3.914461 11.067861 2.200609 35 H 2.751843 5.337169 7.093657 9.272192 2.809909 36 H 4.032468 5.492057 6.787169 11.025303 2.769114 37 H 3.215190 6.409159 7.848754 10.085254 3.494348 38 H 3.798356 2.055041 4.152640 9.742031 1.936748 39 H 5.212521 3.576125 4.907181 11.445999 2.725016 40 H 7.583195 5.776626 5.184798 15.052148 4.715175 41 H 7.523303 5.202404 5.604463 13.909097 4.717944 42 H 6.401411 3.226317 2.155155 13.074490 3.916598 43 H 3.358685 7.324006 8.676298 7.724986 5.770632 44 H 7.265862 2.101910 2.150981 12.362312 4.910844 45 H 4.092482 8.464325 10.135996 5.635981 7.100363 46 H 2.469700 5.934442 8.094030 5.651556 4.806101 47 H 5.842807 9.922881 11.778964 3.488853 8.902490 48 H 4.861617 7.895598 10.096752 3.487798 7.224783 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494031 17 C 3.548537 3.660880 1.395490 3.583319 4.888723 18 C 3.670965 4.424886 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854389 5.829368 20 C 4.723047 4.816337 2.436794 4.643026 6.144895 21 C 4.797908 2.527950 3.431159 6.002965 5.393880 22 C 3.914111 4.506009 6.162180 4.777049 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572440 7.019643 5.312292 3.585314 25 C 5.598238 3.473839 4.010420 6.515941 6.180155 26 C 6.159276 6.717877 8.317082 6.569263 4.720262 27 C 5.225172 5.824396 7.024718 5.364585 4.127699 28 C 7.354378 7.857407 9.422427 7.643481 5.971430 29 C 6.588549 7.106104 8.298946 6.631607 5.513344 30 C 7.537471 8.025582 9.413561 7.669328 6.301404 31 C 8.921389 9.363544 10.722141 8.981329 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033284 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750233 39 H 3.735007 3.917205 2.133553 3.577354 4.908379 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604016 5.735709 3.423558 5.339399 6.999064 42 H 4.941995 2.860827 3.752112 6.229908 5.528645 43 H 4.948876 5.363721 7.158858 5.825773 3.494297 44 H 6.457712 4.456933 4.797646 7.243117 7.037775 45 H 6.334170 6.888035 8.583622 6.863354 4.839158 46 H 4.580784 5.215304 6.173518 4.622965 3.727907 47 H 8.291581 8.765464 10.410262 8.612267 6.866434 48 H 7.060288 7.543226 8.550213 6.972208 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402076 4.185359 6.869811 4.129197 4.805145 22 C 6.652099 7.247075 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258109 9.116970 25 C 4.534246 4.153592 7.384465 5.130804 4.785961 26 C 9.125756 9.106611 2.508055 10.487243 10.473684 27 C 8.099206 7.516201 2.484381 9.395358 8.888533 28 C 10.321735 10.101007 3.778912 11.674634 11.479446 29 C 9.422693 8.687731 3.763801 10.700491 10.047365 30 C 10.454067 9.913443 4.266664 11.770855 11.286149 31 C 11.808064 11.139149 5.704594 13.109403 12.500483 32 H 2.765945 3.846529 4.315013 3.985863 4.811420 33 H 4.123113 4.471006 3.659655 5.449165 5.722610 34 H 2.942031 4.210157 4.680636 4.229902 5.209971 35 H 4.551617 3.774514 4.071403 5.567802 4.933601 36 H 3.381417 2.958690 5.335338 4.156488 3.803197 37 H 4.574513 4.589587 4.290074 5.532189 5.540497 38 H 3.962720 2.851588 4.917867 5.012656 4.165622 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335475 4.693726 7.094901 3.997498 5.204968 43 H 7.567641 8.282151 2.213683 8.914739 9.544902 44 H 5.408497 4.672897 8.125111 5.877464 5.188532 45 H 9.249198 9.498273 2.735441 10.614039 10.840227 46 H 7.330507 6.551096 2.673395 8.581736 7.912432 47 H 11.257769 11.134419 4.655195 12.619607 12.511546 48 H 9.761878 8.771612 4.633866 10.983993 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756578 8.826067 0.000000 24 C 7.934333 2.536681 9.768362 0.000000 25 C 2.091511 7.702233 5.217836 8.162792 0.000000 26 C 9.018177 3.022594 11.072158 1.401365 9.328228 27 C 8.100003 3.766756 9.714104 1.400857 7.980365 28 C 10.094462 4.404392 12.174931 2.421961 10.202343 29 C 9.280780 4.948089 10.948936 2.422024 8.981760 30 C 10.212200 5.203036 12.118496 2.791754 10.044093 31 C 11.474528 6.616788 13.395522 4.229700 11.163025 32 H 4.769768 4.230505 4.838552 5.697218 5.924845 33 H 3.245750 3.817187 6.102058 4.692279 3.888669 34 H 2.642764 4.444635 5.188137 5.971800 4.134688 35 H 6.321311 4.869951 5.694301 4.863359 6.510835 36 H 5.984560 5.798471 4.302633 6.375292 6.461713 37 H 6.875155 4.677861 5.930696 5.330833 7.535783 38 H 3.770886 5.622237 5.057095 5.622969 3.251046 39 H 4.680593 7.217163 3.372270 7.354245 4.238194 40 H 4.581323 8.524382 2.163054 9.986769 5.829427 41 H 5.641951 9.388799 2.141532 9.781212 5.300235 42 H 1.081185 6.861774 4.882242 8.273513 3.152428 43 H 7.557388 1.079922 9.796673 2.941690 8.488261 44 H 3.135850 8.551610 5.751294 8.774880 1.080504 45 H 9.162801 2.726976 11.317246 2.161991 9.694765 46 H 7.454627 4.031065 8.803281 2.146684 7.218619 47 H 10.968929 5.068210 13.169582 3.406310 11.139122 48 H 9.609938 5.890336 11.100706 3.406705 9.085907 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152497 8.075692 7.531513 8.391743 33 H 5.792492 4.971304 6.891886 6.215603 7.072705 34 H 7.002680 6.439356 8.235036 7.760618 8.567905 35 H 6.183739 4.662306 7.124159 5.845651 6.978155 36 H 7.651040 6.349301 8.708665 7.584826 8.678710 37 H 6.461481 5.534610 7.555097 6.775346 7.690713 38 H 6.961886 5.267029 7.824637 6.356956 7.560511 39 H 8.745047 6.945525 9.631514 8.025125 9.310910 40 H 11.157689 10.230730 12.393447 11.562699 12.577944 41 H 11.162466 9.422371 12.094528 10.502164 11.793657 42 H 9.287598 8.600549 10.443505 9.836020 10.691558 43 H 2.916132 4.304241 4.246810 5.302421 5.276921 44 H 9.947027 8.448460 10.720325 9.340899 10.442142 45 H 1.084505 3.404044 2.133955 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398323 3.329251 0.000000 34 H 9.946590 2.562208 1.782545 0.000000 35 H 8.226738 3.061651 4.269416 4.699613 0.000000 36 H 9.963272 2.502436 4.747917 4.521914 1.777485 37 H 9.003314 2.488117 4.909124 4.831507 1.774753 38 H 8.740972 4.038715 2.567892 3.507068 3.450582 39 H 10.467899 4.300911 4.513770 4.670743 3.444590 40 H 13.942985 4.520700 6.127514 4.696285 6.453957 41 H 12.943876 5.785607 6.577215 6.217407 5.484789 42 H 12.000587 4.678429 3.636500 2.534681 6.707153 43 H 6.618991 5.166602 4.632097 5.206475 5.932549 44 H 11.472960 6.864985 4.778286 5.186482 7.124796 45 H 4.587357 6.825843 5.997035 7.006730 6.639179 46 H 4.600729 5.592517 4.467698 5.939461 3.821896 47 H 2.674336 8.951081 7.786613 9.075127 8.138890 48 H 2.673181 8.067927 6.701245 8.300495 6.074031 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801172 0.000000 39 H 3.095295 4.632520 2.390031 0.000000 40 H 4.975788 6.201095 5.988404 4.955787 0.000000 41 H 4.460380 6.230059 4.724910 2.501819 4.297649 42 H 6.205288 6.991499 4.582172 5.346279 4.212396 43 H 6.842733 5.655005 6.600560 8.272121 9.365274 44 H 7.148476 8.296884 3.768104 4.599082 6.604736 45 H 7.950808 6.661215 7.481989 9.248868 11.196669 46 H 5.533173 4.945254 4.345719 5.923622 9.468735 47 H 9.688963 8.460633 8.858914 10.691124 13.301303 48 H 7.840287 7.199063 6.449437 8.003742 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127928 0.000000 43 H 10.431174 7.513004 0.000000 44 H 5.503099 4.168857 9.340948 0.000000 45 H 11.600622 9.310466 2.267113 10.392869 0.000000 46 H 8.400484 8.022509 4.774034 7.655104 4.295394 47 H 13.147666 11.271187 4.702802 11.667600 2.461275 48 H 10.446548 10.255683 6.322294 9.330543 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732208331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1635 1440. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3458 2666. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000743 -0.000003155 -0.000001970 2 9 0.000000477 -0.000002401 -0.000000110 3 9 -0.000000268 0.000001285 0.000000621 4 8 -0.000000361 0.000001349 0.000000657 5 7 0.000000044 -0.000001100 0.000003118 6 7 0.000000320 -0.000000189 -0.000001583 7 7 -0.000000348 0.000000247 0.000003946 8 7 -0.000000082 -0.000001196 0.000005316 9 7 -0.000000420 0.000002776 -0.000001120 10 6 0.000000063 0.000000005 0.000000255 11 6 0.000000179 -0.000000491 -0.000001594 12 6 0.000000182 -0.000001388 0.000001483 13 6 -0.000000046 0.000000349 0.000000318 14 6 -0.000000039 0.000001014 -0.000002754 15 6 0.000000132 -0.000001096 -0.000001578 16 6 0.000000128 -0.000000920 0.000000157 17 6 -0.000000471 0.000001937 0.000000625 18 6 0.000000447 -0.000001049 -0.000001661 19 6 0.000000095 -0.000000603 0.000000218 20 6 -0.000000498 0.000002253 0.000000787 21 6 0.000000124 -0.000002051 0.000003889 22 6 0.000000703 -0.000002775 -0.000002036 23 6 -0.000000233 0.000000988 0.000000497 24 6 0.000000085 -0.000000310 -0.000001597 25 6 -0.000000286 0.000000120 0.000005257 26 6 0.000000215 -0.000001126 -0.000002007 27 6 -0.000000207 0.000001253 -0.000000921 28 6 0.000000217 -0.000000341 -0.000001777 29 6 -0.000000439 0.000002097 -0.000000956 30 6 -0.000000127 0.000001295 -0.000001359 31 6 -0.000000401 0.000002072 -0.000001166 32 1 0.000000428 -0.000001427 -0.000001942 33 1 0.000000202 -0.000001443 0.000001600 34 1 0.000000452 -0.000002592 0.000001035 35 1 -0.000000252 0.000002012 -0.000002399 36 1 -0.000000130 0.000001482 -0.000002696 37 1 0.000000116 0.000000660 -0.000004020 38 1 -0.000000434 0.000001548 0.000001879 39 1 -0.000000616 0.000002906 0.000000828 40 1 0.000000324 -0.000001597 0.000000055 41 1 -0.000000759 0.000003478 0.000000996 42 1 0.000000424 -0.000003138 0.000003434 43 1 0.000000872 -0.000003747 -0.000002067 44 1 -0.000000587 0.000001039 0.000006219 45 1 0.000000643 -0.000002361 -0.000002426 46 1 -0.000000326 0.000001940 -0.000000753 47 1 0.000000347 -0.000000965 -0.000002171 48 1 -0.000000634 0.000003357 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001706 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 0.000000044 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= 5.50D-11 DEPred=-2.29D-12 R=-2.41D+01 Trust test=-2.41D+01 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.89658164D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 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D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 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=-1.568820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550717 2.613044 2 9 0 -3.555460 -0.924308 1.740447 3 9 0 -6.938801 -0.986686 -1.491140 4 8 0 -0.783503 0.306817 -1.221863 5 7 0 -2.203781 2.004642 0.784499 6 7 0 1.569204 -1.036964 0.238664 7 7 0 -1.994650 2.742611 -0.325283 8 7 0 -3.829724 3.466284 0.764819 9 7 0 8.696813 0.780411 -1.731153 10 6 0 -1.506663 -0.179501 -0.116713 11 6 0 -0.867567 -1.537875 0.290941 12 6 0 -1.387738 0.834050 1.046914 13 6 0 -2.976276 -0.397511 -0.489789 14 6 0 -0.783454 -2.491126 -0.903821 15 6 0 0.498719 -1.349553 0.899587 16 6 0 -3.934629 -0.764338 0.453194 17 6 0 -3.420328 -0.237570 -1.803040 18 6 0 2.669097 -0.932667 1.066647 19 6 0 -5.270065 -0.968427 0.152983 20 6 0 -4.752100 -0.433341 -2.158061 21 6 0 -3.306615 2.438566 1.412935 22 6 0 2.416189 -1.173751 2.389660 23 6 0 -5.651865 -0.795499 -1.168836 24 6 0 3.973882 -0.574166 0.479465 25 6 0 -2.993482 3.608026 -0.292564 26 6 0 5.158053 -0.666307 1.223153 27 6 0 4.034263 -0.132088 -0.848436 28 6 0 6.375305 -0.316772 0.660600 29 6 0 5.247071 0.218454 -1.422362 30 6 0 6.420954 0.127787 -0.666394 31 6 0 7.681613 0.489275 -1.256102 32 1 0 -1.519499 -1.969454 1.057595 33 1 0 -0.343405 1.144257 1.131750 34 1 0 -1.718791 0.407339 1.993570 35 1 0 -0.125089 -2.073233 -1.666108 36 1 0 -1.773497 -2.650964 -1.336820 37 1 0 -0.383536 -3.455384 -0.583235 38 1 0 -1.026483 1.241700 -1.341706 39 1 0 -2.695111 0.039288 -2.559136 40 1 0 -5.980301 -1.248900 0.920508 41 1 0 -5.093703 -0.310195 -3.178586 42 1 0 -3.674684 1.985494 2.322997 43 1 0 3.095480 -1.143412 3.228632 44 1 0 -3.115032 4.364818 -1.054129 45 1 0 5.135317 -1.024792 2.246443 46 1 0 3.117405 -0.064979 -1.421963 47 1 0 7.289509 -0.391271 1.238487 48 1 0 5.290744 0.562747 -2.449518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531291 4.239658 6.295502 0.000000 5 N 4.975458 3.364465 6.045411 2.987522 0.000000 6 N 2.561246 5.341370 8.682218 3.078006 4.876958 7 N 5.885786 4.488838 6.301707 2.864232 1.349055 8 N 7.044978 4.506037 5.880871 4.817530 2.186429 9 N 9.345263 12.848201 15.736984 9.505791 11.253896 10 C 3.802585 2.863800 5.661159 1.407417 2.463460 11 C 2.834463 3.114852 6.351339 2.387160 3.818179 12 C 3.569770 2.876079 6.369545 2.406330 1.450887 13 C 4.990077 2.363667 4.129338 2.416664 2.826818 14 C 3.953252 4.138972 6.363693 2.815962 5.007963 15 C 1.744572 4.162241 7.820739 2.981309 4.308988 16 C 5.225164 1.351436 3.585376 3.725961 3.282203 17 C 6.219566 3.611948 3.610832 2.754445 3.633574 18 C 2.535023 6.260925 9.942681 4.323662 5.696695 19 C 6.536532 2.337062 2.342681 4.862683 4.317413 20 C 7.373676 4.107476 2.352155 4.144160 4.593076 21 C 5.820155 3.387936 5.775706 4.225235 1.341441 22 C 1.715290 6.012012 10.129731 5.047099 5.832911 23 C 7.480436 3.588236 1.340386 4.991880 4.852381 24 C 3.981070 7.642229 11.096851 5.128680 6.701255 25 C 7.009093 4.999101 6.173614 4.079900 2.086751 26 C 4.698521 8.732666 12.401770 6.498243 7.843658 27 C 4.972875 8.058152 11.025041 4.852108 6.793031 28 C 6.073787 10.007760 13.503488 7.428396 8.888477 29 C 6.290303 9.423047 12.245513 6.034554 7.973450 30 C 6.755980 10.316425 13.431505 7.228057 8.945039 31 C 8.189681 11.715346 14.696605 8.467151 10.206929 32 H 2.789427 2.388254 6.068832 3.304396 4.041815 33 H 3.266465 3.868691 7.410784 2.536630 2.078904 34 H 3.217343 2.282697 6.429231 3.350206 2.061176 35 H 4.400417 4.969113 6.902019 2.509083 5.191868 36 H 4.818660 3.953012 5.428996 3.121181 5.134180 37 H 3.891867 4.676211 7.063304 3.836923 5.915731 38 H 5.159588 4.537288 6.320090 0.973348 2.547324 39 H 6.418897 4.489447 4.494680 2.348215 3.909465 40 H 6.953987 2.580216 2.608357 5.832385 4.986596 41 H 8.325989 5.190396 2.590270 4.773603 5.423667 42 H 5.677670 2.969937 5.834034 4.872670 2.128591 43 H 2.451436 6.818922 11.089978 6.079193 6.630701 44 H 7.964963 5.998207 6.591720 4.683111 3.127516 45 H 4.424201 8.706075 12.639435 6.988188 8.073234 46 H 4.904730 7.434138 10.098594 3.923691 6.121014 47 H 6.774717 10.869657 14.500006 8.468422 9.801482 48 H 7.116442 9.900629 12.364505 6.202347 8.288898 6 7 8 9 10 6 N 0.000000 7 N 5.225350 0.000000 8 N 7.050142 2.253778 0.000000 9 N 7.614843 10.960570 13.052123 0.000000 10 C 3.212865 2.969911 4.411967 10.374911 0.000000 11 C 2.488273 4.469073 5.834426 10.046924 1.555573 12 C 3.591305 2.427730 3.601601 10.460339 1.547726 13 C 4.647681 3.294089 4.151062 11.797860 1.531821 14 C 2.992467 5.403121 6.896003 10.062946 2.546799 15 C 1.296329 4.946009 6.476562 8.869401 2.534452 16 C 5.514756 4.082676 4.243380 12.911660 2.561610 17 C 5.450047 3.619089 4.525487 12.160039 2.551310 18 C 1.380651 6.098826 7.853441 6.862630 4.405063 19 C 6.840149 4.972814 4.702720 14.201481 3.854650 20 C 6.787307 4.587949 4.959947 13.510318 3.842446 21 C 6.101789 2.198885 1.322838 12.518668 3.526177 22 C 2.315789 6.493406 7.948677 7.761835 4.760169 23 C 7.360925 5.158007 5.022153 14.445908 4.320777 24 C 2.460618 6.875464 8.792208 5.387744 5.526985 25 C 6.532706 1.321998 1.355525 12.113131 4.072704 26 C 3.739845 8.073385 9.902954 4.831536 6.815472 27 C 2.842023 6.699655 8.797338 4.832310 5.589233 28 C 4.878044 8.965933 10.884162 3.509087 7.921394 29 C 4.226320 7.747095 9.885361 3.508827 6.890284 30 C 5.071021 8.819074 10.875216 2.595990 7.952591 31 C 6.474972 9.978678 12.060579 1.158044 9.282774 32 H 3.328704 4.933729 5.913552 10.941293 2.140817 33 H 3.035359 2.721083 4.204862 9.489686 2.159668 34 H 3.997077 3.302526 3.914461 11.067861 2.200608 35 H 2.751842 5.337174 7.093656 9.272188 2.809909 36 H 4.032468 5.492064 6.787169 11.025300 2.769113 37 H 3.215193 6.409163 7.848754 10.085257 3.494348 38 H 3.798351 2.055043 4.152636 9.742019 1.936748 39 H 5.212522 3.576129 4.907170 11.445993 2.725015 40 H 7.583196 5.776640 5.184803 15.052146 4.715175 41 H 7.523305 5.202412 5.604451 13.909091 4.717944 42 H 6.401411 3.226317 2.155155 13.074490 3.916593 43 H 3.358684 7.323996 8.676296 7.724992 5.770631 44 H 7.265854 2.101910 2.150981 12.362282 4.910848 45 H 4.092492 8.464251 10.135923 5.635981 7.100347 46 H 2.469688 5.934507 8.094098 5.651556 4.806121 47 H 5.842811 9.922812 11.778897 3.488854 8.902475 48 H 4.861610 7.895641 10.096802 3.487798 7.224794 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530758 3.902220 3.059922 0.000000 15 C 1.507533 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494032 17 C 3.548540 3.660878 1.395490 3.583325 4.888724 18 C 3.670966 4.424883 5.880402 4.269853 2.216358 19 C 4.441316 4.372699 2.449605 4.854393 5.829369 20 C 4.723050 4.816334 2.436794 4.643033 6.144897 21 C 4.797906 2.527950 3.431153 6.002963 5.393880 22 C 3.914111 4.506006 6.162180 4.777050 2.434731 23 C 5.056835 5.074226 2.788956 5.162056 6.512683 24 C 4.940031 5.572435 7.019641 5.312293 3.585314 25 C 5.598240 3.473839 4.010427 6.515944 6.180152 26 C 6.159281 6.717850 8.317075 6.569283 4.720265 27 C 5.225165 5.824420 7.024723 5.364561 4.127695 28 C 7.354382 7.857383 9.422419 7.643497 5.971433 29 C 6.588543 7.106122 8.298949 6.631587 5.513341 30 C 7.537471 8.025578 9.413558 7.669327 6.301404 31 C 8.921387 9.363539 10.722137 8.981327 7.721544 32 H 1.095004 2.806619 2.643408 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189655 2.642378 34 H 2.721651 1.089879 2.897607 4.203669 3.033286 35 H 2.160537 4.172177 3.510134 1.090486 2.737816 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449937 2.685977 3.766271 3.750230 39 H 3.735010 3.917202 2.133553 3.577360 4.908380 40 H 5.159449 5.044432 3.426071 5.646107 6.479836 41 H 5.604020 5.735706 3.423558 5.339407 6.999067 42 H 4.941992 2.860827 3.752099 6.229903 5.528646 43 H 4.948876 5.363720 7.158858 5.825772 3.494297 44 H 6.457716 4.456933 4.797656 7.243122 7.037772 45 H 6.334182 6.887990 8.583612 6.863392 4.839166 46 H 4.580771 5.215354 6.173530 4.622917 3.727899 47 H 8.291588 8.765427 10.410251 8.612293 6.866438 48 H 7.060278 7.543259 8.550220 6.972173 6.151170 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402073 4.185347 6.869808 4.129191 4.805132 22 C 6.652098 7.247075 1.368373 8.007708 8.521405 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910841 7.745803 1.475049 9.258109 9.116969 25 C 4.534257 4.153595 7.384453 5.130815 4.785966 26 C 9.125750 9.106606 2.508056 10.487239 10.473681 27 C 8.099211 7.516203 2.484381 9.395361 8.888534 28 C 10.321728 10.101001 3.778912 11.674629 11.479442 29 C 9.422697 8.687732 3.763801 10.700493 10.047364 30 C 10.454065 9.913439 4.266665 11.770853 11.286145 31 C 11.808062 11.139144 5.704595 13.109400 12.500478 32 H 2.765947 3.846532 4.315013 3.985866 4.811424 33 H 4.123114 4.471006 3.659648 5.449164 5.722610 34 H 2.942027 4.210152 4.680637 4.229898 5.209966 35 H 4.551619 3.774520 4.071402 5.567806 4.933609 36 H 3.381419 2.958695 5.335339 4.156492 3.803204 37 H 4.574514 4.589592 4.290079 5.532191 5.540503 38 H 3.962723 2.851589 4.917860 5.012658 4.165623 39 H 3.355049 1.083638 6.547192 3.873173 2.148359 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335463 4.693708 7.094902 3.997480 5.204946 43 H 7.567641 8.282151 2.213684 8.914739 9.544903 44 H 5.408512 4.672906 8.125096 5.877481 5.188543 45 H 9.249190 9.498268 2.735443 10.614034 10.840225 46 H 7.330518 6.551103 2.673395 8.581743 7.912435 47 H 11.257759 11.134411 4.655195 12.619600 12.511540 48 H 9.761885 8.771614 4.633866 10.983997 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756567 8.826068 0.000000 24 C 7.934327 2.536682 9.768362 0.000000 25 C 2.091511 7.702224 5.217844 8.162776 0.000000 26 C 9.018140 3.022591 11.072156 1.401365 9.328174 27 C 8.100033 3.766761 9.714105 1.400856 7.980391 28 C 10.094427 4.404391 12.174927 2.421961 10.202290 29 C 9.280806 4.948094 10.948936 2.422024 8.981779 30 C 10.212194 5.203038 12.118493 2.791754 10.044074 31 C 11.474521 6.616791 13.395518 4.229700 11.163004 32 H 4.769768 4.230506 4.838556 5.697218 5.924850 33 H 3.245752 3.817180 6.102057 4.692273 3.888667 34 H 2.642764 4.444637 5.188132 5.971800 4.134688 35 H 6.321308 4.869950 5.694308 4.863357 6.510837 36 H 5.984556 5.798472 4.302639 6.375292 6.461717 37 H 6.875153 4.677864 5.930701 5.330838 7.535786 38 H 3.770881 5.622231 5.057097 5.622960 3.251044 39 H 4.680579 7.217163 3.372270 7.354243 4.238192 40 H 4.581320 8.524383 2.163054 9.986768 5.829440 41 H 5.641935 9.388800 2.141532 9.781212 5.300237 42 H 1.081185 6.861779 4.882220 8.273514 3.152428 43 H 7.557390 1.079922 9.796674 2.941693 8.488253 44 H 3.135850 8.551599 5.751309 8.774860 1.080504 45 H 9.162740 2.726969 11.317244 2.161992 9.694686 46 H 7.454690 4.031072 8.803285 2.146683 7.218687 47 H 10.968876 5.068207 13.169577 3.406310 11.139048 48 H 9.609985 5.890343 11.100706 3.406705 9.085955 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790962 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805534 6.152490 8.075697 7.531507 8.391743 33 H 5.792455 4.971335 6.891855 6.215628 7.072701 34 H 7.002660 6.439380 8.235019 7.760638 8.567906 35 H 6.183757 4.662278 7.124173 5.845626 6.978151 36 H 7.651059 6.349278 8.708680 7.584805 8.678707 37 H 6.461516 5.534579 7.555126 6.775319 7.690716 38 H 6.961858 5.267044 7.824610 6.356966 7.560501 39 H 8.745042 6.945526 9.631507 8.025124 9.310905 40 H 11.157685 10.230734 12.393442 11.562701 12.577943 41 H 11.162464 9.422371 12.094525 10.502162 11.793654 42 H 9.287569 8.600581 10.443480 9.836049 10.691559 43 H 2.916125 4.304251 4.246808 5.302431 5.276927 44 H 9.946967 8.448484 10.720265 9.340916 10.442117 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398319 3.329248 0.000000 34 H 9.946591 2.562208 1.782545 0.000000 35 H 8.226733 3.061651 4.269416 4.699613 0.000000 36 H 9.963269 2.502438 4.747916 4.521914 1.777485 37 H 9.003316 2.488117 4.909123 4.831507 1.774753 38 H 8.740961 4.038715 2.567894 3.507067 3.450583 39 H 10.467893 4.300914 4.513770 4.670739 3.444598 40 H 13.942983 4.520702 6.127513 4.696281 6.453961 41 H 12.943871 5.785612 6.577215 6.217401 5.484799 42 H 12.000587 4.678427 3.636504 2.534682 6.707148 43 H 6.618997 5.166602 4.632092 5.206478 5.932546 44 H 11.472932 6.864991 4.778284 5.186482 7.124800 45 H 4.587356 6.825857 5.996975 7.006693 6.639213 46 H 4.600729 5.592504 4.467763 5.939507 3.821839 47 H 2.674337 8.951089 7.786566 9.075098 8.138914 48 H 2.673181 8.067917 6.701289 8.300528 6.073991 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963695 4.801172 0.000000 39 H 3.095300 4.632526 2.390031 0.000000 40 H 4.975792 6.201096 5.988407 4.955787 0.000000 41 H 4.460388 6.230067 4.724911 2.501819 4.297649 42 H 6.205281 6.991494 4.582166 5.346261 4.212381 43 H 6.842733 5.655006 6.600555 8.272121 9.365274 44 H 7.148483 8.296889 3.768104 4.599085 6.604755 45 H 7.950844 6.661276 7.481950 9.248863 11.196665 46 H 5.533126 4.945189 4.345763 5.923628 9.468743 47 H 9.688988 8.460678 8.858877 10.691115 13.301297 48 H 7.840251 7.199016 6.449463 8.003743 11.902756 41 42 43 44 45 41 H 0.000000 42 H 6.127904 0.000000 43 H 10.431175 7.513012 0.000000 44 H 5.503108 4.168857 9.340937 0.000000 45 H 11.600622 9.310414 2.267091 10.392783 0.000000 46 H 8.400485 8.022570 4.774048 7.655173 4.295394 47 H 13.147662 11.271144 4.702794 11.667516 2.461273 48 H 10.446545 10.255730 6.322307 9.330591 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484615 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617402 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6732370290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2502 997. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000871 -0.000003252 -0.000001869 2 9 0.000000507 -0.000002425 -0.000000193 3 9 -0.000000290 0.000001250 0.000000592 4 8 -0.000000323 0.000001491 0.000000749 5 7 0.000000231 -0.000001212 0.000003105 6 7 -0.000000085 -0.000000262 -0.000001636 7 7 -0.000000540 -0.000000001 0.000003894 8 7 -0.000000260 -0.000001359 0.000005153 9 7 -0.000000482 0.000002708 -0.000001073 10 6 -0.000000116 0.000000011 0.000000250 11 6 0.000000223 -0.000000559 -0.000001584 12 6 0.000000150 -0.000001415 0.000001514 13 6 -0.000000063 0.000000342 0.000000514 14 6 -0.000000058 0.000001106 -0.000002710 15 6 0.000000492 -0.000000941 -0.000001790 16 6 0.000000229 -0.000000857 0.000000063 17 6 -0.000000427 0.000001932 0.000000666 18 6 0.000000254 -0.000001320 -0.000001689 19 6 0.000000133 -0.000000613 0.000000246 20 6 -0.000000452 0.000002288 0.000000716 21 6 0.000000265 -0.000001886 0.000003950 22 6 0.000000567 -0.000002592 -0.000001814 23 6 -0.000000293 0.000000987 0.000000579 24 6 0.000000238 -0.000000285 -0.000001539 25 6 -0.000000136 0.000000384 0.000005354 26 6 0.000000433 -0.000001155 -0.000001911 27 6 -0.000000208 0.000001382 -0.000001124 28 6 0.000000256 -0.000000317 -0.000001976 29 6 -0.000000332 0.000002170 -0.000000965 30 6 -0.000000204 0.000001216 -0.000001186 31 6 -0.000000374 0.000002134 -0.000001211 32 1 0.000000386 -0.000001415 -0.000001965 33 1 0.000000132 -0.000001393 0.000001548 34 1 0.000000493 -0.000002592 0.000001054 35 1 -0.000000261 0.000001997 -0.000002408 36 1 -0.000000142 0.000001480 -0.000002695 37 1 0.000000121 0.000000663 -0.000004019 38 1 -0.000000395 0.000001534 0.000001860 39 1 -0.000000673 0.000002876 0.000000786 40 1 0.000000314 -0.000001602 0.000000043 41 1 -0.000000769 0.000003470 0.000000969 42 1 0.000000445 -0.000003173 0.000003464 43 1 0.000000883 -0.000003724 -0.000002046 44 1 -0.000000617 0.000001024 0.000006188 45 1 0.000000612 -0.000002420 -0.000002445 46 1 -0.000000388 0.000001964 -0.000000735 47 1 0.000000307 -0.000001016 -0.000002194 48 1 -0.000000654 0.000003375 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000056 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= -7.32D-11 DEPred=-1.57D-11 R= 4.67D+00 Trust test= 4.67D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.18968610D-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: 0.36534 0.63466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 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0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 0.00000 -0.00000 1.92125 A58 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10965 A59 2.25225 0.00000 -0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 0.00000 -0.00000 2.11793 A64 2.08538 0.00000 -0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 0.00000 -0.00000 2.10571 A73 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0.00000 -2.94488 D43 1.25788 0.00000 0.00000 -0.00000 0.00000 1.25788 D44 -0.85339 0.00000 0.00000 -0.00000 0.00000 -0.85339 D45 -0.83209 -0.00000 0.00000 -0.00000 0.00000 -0.83209 D46 -2.91252 0.00000 0.00000 -0.00000 0.00000 -2.91252 D47 1.25940 -0.00000 0.00000 -0.00000 0.00000 1.25940 D48 -3.04263 -0.00000 0.00000 0.00000 0.00000 -3.04263 D49 0.10021 0.00000 0.00000 0.00000 0.00000 0.10022 D50 1.18224 0.00000 0.00000 0.00000 0.00000 1.18224 D51 -1.95810 0.00000 0.00000 0.00000 0.00000 -1.95810 D52 -0.93657 -0.00000 0.00000 0.00000 0.00000 -0.93657 D53 2.20627 -0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10613 0.00000 -0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 -0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08734 0.00000 -0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06298 -0.00000 -0.00000 -0.00000 -0.00000 -1.06298 D58 3.11906 -0.00000 -0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 -0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 -0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 -0.00000 -0.00000 -0.00000 -0.00000 1.05321 D62 -1.03913 -0.00000 -0.00000 -0.00000 -0.00000 -1.03913 D63 1.86191 0.00000 0.00000 -0.00000 -0.00000 1.86191 D64 -1.28298 0.00000 -0.00000 -0.00000 -0.00000 -1.28298 D65 -2.25666 0.00000 0.00000 -0.00000 -0.00000 -2.25667 D66 0.88163 -0.00000 -0.00000 -0.00000 -0.00000 0.88163 D67 -0.17298 0.00000 0.00000 -0.00000 -0.00000 -0.17298 D68 2.96531 -0.00000 -0.00000 -0.00000 -0.00000 2.96531 D69 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 -0.00000 -0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 0.00000 0.00000 -0.00000 0.00000 -0.00400 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95717 0.00000 0.00004 -0.00000 0.00004 -2.95713 D90 0.18449 0.00000 0.00004 -0.00000 0.00004 0.18453 D91 0.19258 0.00000 0.00004 -0.00000 0.00004 0.19262 D92 -2.94894 0.00000 0.00004 -0.00000 0.00004 -2.94890 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 0.00000 -0.00000 0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.608896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550703 2.613048 2 9 0 -3.555461 -0.924298 1.740449 3 9 0 -6.938798 -0.986703 -1.491142 4 8 0 -0.783504 0.306818 -1.221865 5 7 0 -2.203785 2.004646 0.784493 6 7 0 1.569205 -1.036961 0.238665 7 7 0 -1.994663 2.742608 -0.325295 8 7 0 -3.829728 3.466288 0.764816 9 7 0 8.696818 0.780400 -1.731151 10 6 0 -1.506664 -0.179498 -0.116713 11 6 0 -0.867566 -1.537870 0.290945 12 6 0 -1.387739 0.834056 1.046911 13 6 0 -2.976276 -0.397512 -0.489789 14 6 0 -0.783452 -2.491125 -0.903814 15 6 0 0.498720 -1.349545 0.899590 16 6 0 -3.934629 -0.764336 0.453195 17 6 0 -3.420327 -0.237580 -1.803042 18 6 0 2.669098 -0.932662 1.066649 19 6 0 -5.270064 -0.968430 0.152984 20 6 0 -4.752098 -0.433356 -2.158063 21 6 0 -3.306614 2.438574 1.412936 22 6 0 2.416190 -1.173739 2.389662 23 6 0 -5.651864 -0.795511 -1.168837 24 6 0 3.973883 -0.574165 0.479466 25 6 0 -2.993493 3.608025 -0.292573 26 6 0 5.158059 -0.666347 1.223141 27 6 0 4.034260 -0.132048 -0.848422 28 6 0 6.375312 -0.316815 0.660589 29 6 0 5.247069 0.218492 -1.422348 30 6 0 6.420957 0.127783 -0.666392 31 6 0 7.681617 0.489267 -1.256100 32 1 0 -1.519498 -1.969448 1.057600 33 1 0 -0.343408 1.144266 1.131744 34 1 0 -1.718790 0.407348 1.993569 35 1 0 -0.125089 -2.073233 -1.666103 36 1 0 -1.773496 -2.650966 -1.336811 37 1 0 -0.383532 -3.455381 -0.583226 38 1 0 -1.026487 1.241698 -1.341712 39 1 0 -2.695109 0.039275 -2.559139 40 1 0 -5.980300 -1.248900 0.920509 41 1 0 -5.093700 -0.310217 -3.178589 42 1 0 -3.674676 1.985508 2.323002 43 1 0 3.095480 -1.143394 3.228635 44 1 0 -3.115049 4.364811 -1.054142 45 1 0 5.135326 -1.024866 2.246419 46 1 0 3.117398 -0.064907 -1.421939 47 1 0 7.289520 -0.391347 1.238464 48 1 0 5.290738 0.562815 -2.449495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531290 4.239657 6.295503 0.000000 5 N 4.975458 3.364460 6.045414 2.987523 0.000000 6 N 2.561246 5.341371 8.682216 3.078007 4.876962 7 N 5.885788 4.488829 6.301700 2.864231 1.349055 8 N 7.044976 4.506033 5.880884 4.817534 2.186429 9 N 9.345262 12.848203 15.736987 9.505796 11.253906 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351336 2.387160 3.818180 12 C 3.569769 2.876077 6.369547 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826818 14 C 3.953253 4.138974 6.363688 2.815962 5.007963 15 C 1.744572 4.162242 7.820737 2.981309 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282201 17 C 6.219564 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260927 9.942680 4.323663 5.696699 19 C 6.536532 2.337062 2.342681 4.862683 4.317412 20 C 7.373674 4.107476 2.352155 4.144160 4.593080 21 C 5.820151 3.387935 5.775721 4.225239 1.341441 22 C 1.715290 6.012013 10.129730 5.047100 5.832912 23 C 7.480435 3.588236 1.340386 4.991880 4.852383 24 C 3.981070 7.642231 11.096851 5.128683 6.701261 25 C 7.009094 4.999094 6.173615 4.079903 2.086752 26 C 4.698521 8.732672 12.401770 6.498251 7.843683 27 C 4.972873 8.058149 11.025041 4.852103 6.793017 28 C 6.073787 10.007766 13.503489 7.428404 8.888501 29 C 6.290302 9.423045 12.245513 6.034551 7.973439 30 C 6.755979 10.316427 13.431506 7.228061 8.945047 31 C 8.189680 11.715348 14.696607 8.467155 10.206937 32 H 2.789427 2.388255 6.068829 3.304396 4.041814 33 H 3.266467 3.868690 7.410785 2.536627 2.078904 34 H 3.217340 2.282698 6.429236 3.350206 2.061176 35 H 4.400419 4.969114 6.902013 2.509083 5.191868 36 H 4.818660 3.953013 5.428990 3.121183 5.134180 37 H 3.891867 4.676214 7.063299 3.836923 5.915731 38 H 5.159589 4.537286 6.320089 0.973348 2.547326 39 H 6.418895 4.489447 4.494679 2.348216 3.909471 40 H 6.953986 2.580216 2.608357 5.832385 4.986595 41 H 8.325986 5.190396 2.590270 4.773604 5.423672 42 H 5.677664 2.969942 5.834057 4.872675 2.128591 43 H 2.451437 6.818923 11.089977 6.079192 6.630701 44 H 7.964964 5.998198 6.591717 4.683113 3.127517 45 H 4.424201 8.706084 12.639434 6.988199 8.073272 46 H 4.904728 7.434130 10.098593 3.923677 6.120979 47 H 6.774717 10.869665 14.500008 8.468433 9.801516 48 H 7.116440 9.900625 12.364506 6.202340 8.288874 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614843 10.960587 13.052134 0.000000 10 C 3.212866 2.969908 4.411970 10.374915 0.000000 11 C 2.488272 4.469071 5.834429 10.046925 1.555573 12 C 3.591307 2.427730 3.601601 10.460344 1.547726 13 C 4.647681 3.294082 4.151068 11.797864 1.531821 14 C 2.992466 5.403118 6.896006 10.062946 2.546799 15 C 1.296329 4.946011 6.476564 8.869401 2.534452 16 C 5.514757 4.082667 4.243383 12.911663 2.561610 17 C 5.450046 3.619085 4.525500 12.160043 2.551310 18 C 1.380651 6.098835 7.853445 6.862629 4.405064 19 C 6.840149 4.972806 4.702726 14.201484 3.854650 20 C 6.787306 4.587944 4.959961 13.510322 3.842446 21 C 6.101792 2.198885 1.322839 12.518674 3.526181 22 C 2.315789 6.493411 7.948677 7.761833 4.760170 23 C 7.360924 5.158000 5.022164 14.445911 4.320777 24 C 2.460618 6.875476 8.792214 5.387744 5.526987 25 C 6.532712 1.321998 1.355526 12.113147 4.072704 26 C 3.739842 8.073417 9.902982 4.831536 6.815480 27 C 2.842027 6.699643 8.797321 4.832310 5.589229 28 C 4.878042 8.965965 10.884189 3.509087 7.921401 29 C 4.226323 7.747088 9.885348 3.508827 6.890282 30 C 5.071021 8.819089 10.875225 2.595990 7.952594 31 C 6.474973 9.978694 12.060589 1.158044 9.282777 32 H 3.328704 4.933726 5.913553 10.941293 2.140817 33 H 3.035363 2.721085 4.204860 9.489692 2.159668 34 H 3.997077 3.302526 3.914461 11.067863 2.200608 35 H 2.751842 5.337171 7.093660 9.272190 2.809909 36 H 4.032467 5.492060 6.787174 11.025301 2.769114 37 H 3.215190 6.409161 7.848757 10.085253 3.494348 38 H 3.798355 2.055042 4.152640 9.742029 1.936748 39 H 5.212521 3.576129 4.907185 11.445997 2.725015 40 H 7.583196 5.776631 5.184805 15.052148 4.715175 41 H 7.523303 5.202409 5.604468 13.909094 4.717944 42 H 6.401412 3.226317 2.155155 13.074491 3.916598 43 H 3.358684 7.324001 8.676294 7.724988 5.770631 44 H 7.265861 2.101910 2.150981 12.362304 4.910848 45 H 4.092486 8.464297 10.135966 5.635981 7.100357 46 H 2.469695 5.934470 8.094059 5.651556 4.806110 47 H 5.842809 9.922856 11.778937 3.488853 8.902485 48 H 4.861615 7.895619 10.096774 3.487798 7.224789 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548537 3.660880 1.395490 3.583320 4.888723 18 C 3.670965 4.424885 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854391 5.829369 20 C 4.723047 4.816336 2.436794 4.643027 6.144895 21 C 4.797909 2.527950 3.431161 6.002967 5.393880 22 C 3.914111 4.506007 6.162180 4.777050 2.434731 23 C 5.056833 5.074228 2.788956 5.162051 6.512682 24 C 4.940031 5.572439 7.019642 5.312292 3.585314 25 C 5.598240 3.473840 4.010426 6.515944 6.180154 26 C 6.159278 6.717868 8.317079 6.569270 4.720263 27 C 5.225169 5.824407 7.024721 5.364575 4.127697 28 C 7.354380 7.857399 9.422425 7.643487 5.971431 29 C 6.588547 7.106113 8.298948 6.631598 5.513343 30 C 7.537471 8.025582 9.413560 7.669326 6.301404 31 C 8.921388 9.363544 10.722140 8.981327 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189655 2.642380 34 H 2.721651 1.089879 2.897609 4.203669 3.033285 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722436 38 H 3.227511 2.449938 2.685975 3.766271 3.750232 39 H 3.735007 3.917205 2.133553 3.577354 4.908378 40 H 5.159448 5.044433 3.426071 5.646105 6.479836 41 H 5.604016 5.735709 3.423558 5.339400 6.999065 42 H 4.941996 2.860827 3.752112 6.229909 5.528646 43 H 4.948876 5.363720 7.158858 5.825773 3.494297 44 H 6.457715 4.456933 4.797653 7.243122 7.037774 45 H 6.334175 6.888018 8.583618 6.863368 4.839161 46 H 4.580778 5.215325 6.173524 4.622945 3.727904 47 H 8.291584 8.765451 10.410258 8.612276 6.866436 48 H 7.060284 7.543241 8.550217 6.972193 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185361 6.869809 4.129200 4.805147 22 C 6.652099 7.247074 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745803 1.475049 9.258110 9.116969 25 C 4.534253 4.153599 7.384460 5.130812 4.785970 26 C 9.125754 9.106609 2.508055 10.487242 10.473683 27 C 8.099209 7.516202 2.484381 9.395360 8.888533 28 C 10.321733 10.101004 3.778912 11.674633 11.479444 29 C 9.422696 8.687731 3.763801 10.700493 10.047364 30 C 10.454067 9.913442 4.266664 11.770855 11.286147 31 C 11.808064 11.139147 5.704594 13.109402 12.500481 32 H 2.765946 3.846529 4.315013 3.985864 4.811421 33 H 4.123114 4.471006 3.659653 5.449165 5.722610 34 H 2.942030 4.210156 4.680637 4.229901 5.209970 35 H 4.551618 3.774515 4.071402 5.567803 4.933602 36 H 3.381418 2.958691 5.335338 4.156489 3.803198 37 H 4.574514 4.589587 4.290075 5.532190 5.540497 38 H 3.962721 2.851588 4.917865 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400547 1.083203 42 H 3.335476 4.693725 7.094900 3.997498 5.204967 43 H 7.567641 8.282150 2.213683 8.914739 9.544902 44 H 5.408505 4.672906 8.125105 5.877474 5.188543 45 H 9.249195 9.498271 2.735442 10.614038 10.840226 46 H 7.330512 6.551099 2.673395 8.581739 7.912433 47 H 11.257766 11.134416 4.655195 12.619605 12.511543 48 H 9.761882 8.771612 4.633866 10.983995 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756580 8.826067 0.000000 24 C 7.934331 2.536681 9.768362 0.000000 25 C 2.091511 7.702228 5.217845 8.162787 0.000000 26 C 9.018162 3.022592 11.072157 1.401365 9.328207 27 C 8.100016 3.766758 9.714105 1.400856 7.980377 28 C 10.094449 4.404391 12.174929 2.421961 10.202323 29 C 9.280792 4.948091 10.948936 2.422024 8.981770 30 C 10.212199 5.203037 12.118495 2.791754 10.044088 31 C 11.474527 6.616789 13.395520 4.229700 11.163019 32 H 4.769770 4.230506 4.838553 5.697218 5.924848 33 H 3.245750 3.817183 6.102058 4.692278 3.888668 34 H 2.642764 4.444635 5.188136 5.971801 4.134688 35 H 6.321312 4.869951 5.694302 4.863358 6.510838 36 H 5.984562 5.798472 4.302634 6.375291 6.461717 37 H 6.875157 4.677863 5.930697 5.330834 7.535787 38 H 3.770885 5.622234 5.057095 5.622967 3.251047 39 H 4.680593 7.217162 3.372270 7.354243 4.238199 40 H 4.581327 8.524383 2.163054 9.986769 5.829435 41 H 5.641953 9.388798 2.141532 9.781211 5.300244 42 H 1.081185 6.861773 4.882242 8.273513 3.152428 43 H 7.557385 1.079922 9.796673 2.941691 8.488255 44 H 3.135850 8.551604 5.751305 8.774873 1.080504 45 H 9.162776 2.726973 11.317245 2.161991 9.694733 46 H 7.454654 4.031068 8.803283 2.146684 7.218648 47 H 10.968908 5.068209 13.169581 3.406310 11.139094 48 H 9.609959 5.890339 11.100706 3.406705 9.085929 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152494 8.075694 7.531510 8.391743 33 H 5.792479 4.971319 6.891875 6.215615 7.072705 34 H 7.002673 6.439367 8.235031 7.760628 8.567907 35 H 6.183746 4.662294 7.124164 5.845640 6.978153 36 H 7.651047 6.349291 8.708671 7.584817 8.678708 37 H 6.461494 5.534596 7.555107 6.775333 7.690712 38 H 6.961876 5.267036 7.824628 6.356962 7.560509 39 H 8.745044 6.945525 9.631511 8.025124 9.310907 40 H 11.157688 10.230733 12.393446 11.562701 12.577945 41 H 11.162464 9.422370 12.094526 10.502163 11.793655 42 H 9.287586 8.600562 10.443495 9.836033 10.691559 43 H 2.916129 4.304245 4.246809 5.302424 5.276923 44 H 9.947004 8.448472 10.720302 9.340908 10.442135 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398324 3.329249 0.000000 34 H 9.946593 2.562208 1.782545 0.000000 35 H 8.226735 3.061651 4.269416 4.699613 0.000000 36 H 9.963269 2.502437 4.747916 4.521914 1.777485 37 H 9.003312 2.488117 4.909123 4.831507 1.774753 38 H 8.740970 4.038715 2.567894 3.507068 3.450582 39 H 10.467896 4.300911 4.513771 4.670742 3.444591 40 H 13.942985 4.520701 6.127514 4.696284 6.453959 41 H 12.943873 5.785608 6.577216 6.217406 5.484790 42 H 12.000588 4.678431 3.636500 2.534681 6.707154 43 H 6.618994 5.166602 4.632094 5.206476 5.932548 44 H 11.472952 6.864989 4.778285 5.186482 7.124800 45 H 4.587357 6.825848 5.997012 7.006716 6.639192 46 H 4.600729 5.592512 4.467726 5.939481 3.821873 47 H 2.674336 8.951084 7.786596 9.075117 8.138899 48 H 2.673181 8.067923 6.701265 8.300510 6.074014 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963695 4.801171 0.000000 39 H 3.095295 4.632520 2.390031 0.000000 40 H 4.975790 6.201096 5.988405 4.955787 0.000000 41 H 4.460381 6.230060 4.724910 2.501819 4.297649 42 H 6.205289 6.991500 4.582171 5.346277 4.212397 43 H 6.842734 5.655006 6.600557 8.272120 9.365275 44 H 7.148482 8.296888 3.768106 4.599090 6.604746 45 H 7.950822 6.661238 7.481975 9.248865 11.196668 46 H 5.533154 4.945226 4.345738 5.923624 9.468739 47 H 9.688972 8.460649 8.858901 10.691120 13.301301 48 H 7.840272 7.199042 6.449450 8.003742 11.902754 41 42 43 44 45 41 H 0.000000 42 H 6.127927 0.000000 43 H 10.431173 7.513003 0.000000 44 H 5.503111 4.168857 9.340941 0.000000 45 H 11.600621 9.310444 2.267105 10.392835 0.000000 46 H 8.400483 8.022535 4.774039 7.655134 4.295394 47 H 13.147664 11.271170 4.702799 11.667568 2.461274 48 H 10.446546 10.255703 6.322299 9.330565 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894079 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729877155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2356 2249. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000771 -0.000003169 -0.000001977 2 9 0.000000497 -0.000002424 -0.000000193 3 9 -0.000000330 0.000001274 0.000000602 4 8 -0.000000329 0.000001451 0.000000693 5 7 0.000000026 -0.000001169 0.000003092 6 7 -0.000000006 -0.000000210 -0.000001540 7 7 -0.000000275 0.000000207 0.000004026 8 7 -0.000000122 -0.000001248 0.000005274 9 7 -0.000000595 0.000002716 -0.000001039 10 6 -0.000000094 0.000000015 0.000000279 11 6 0.000000216 -0.000000453 -0.000001535 12 6 0.000000175 -0.000001406 0.000001469 13 6 -0.000000132 0.000000345 0.000000359 14 6 -0.000000035 0.000001048 -0.000002741 15 6 0.000000420 -0.000001069 -0.000001727 16 6 0.000000231 -0.000000839 0.000000120 17 6 -0.000000377 0.000001921 0.000000734 18 6 0.000000313 -0.000001147 -0.000001756 19 6 0.000000133 -0.000000616 0.000000252 20 6 -0.000000495 0.000002273 0.000000725 21 6 0.000000243 -0.000002034 0.000003900 22 6 0.000000667 -0.000002754 -0.000001842 23 6 -0.000000231 0.000000971 0.000000536 24 6 0.000000228 -0.000000287 -0.000001576 25 6 -0.000000350 0.000000130 0.000005217 26 6 0.000000303 -0.000001125 -0.000001962 27 6 -0.000000252 0.000001284 -0.000001011 28 6 0.000000153 -0.000000400 -0.000001631 29 6 -0.000000549 0.000002105 -0.000001060 30 6 -0.000000343 0.000001224 -0.000001237 31 6 0.000000108 0.000002228 -0.000001401 32 1 0.000000405 -0.000001432 -0.000001938 33 1 0.000000177 -0.000001427 0.000001582 34 1 0.000000475 -0.000002574 0.000001012 35 1 -0.000000264 0.000001996 -0.000002397 36 1 -0.000000127 0.000001478 -0.000002694 37 1 0.000000116 0.000000664 -0.000004027 38 1 -0.000000406 0.000001526 0.000001871 39 1 -0.000000655 0.000002903 0.000000813 40 1 0.000000310 -0.000001604 0.000000055 41 1 -0.000000770 0.000003486 0.000000974 42 1 0.000000416 -0.000003144 0.000003435 43 1 0.000000885 -0.000003736 -0.000002050 44 1 -0.000000595 0.000001037 0.000006210 45 1 0.000000634 -0.000002342 -0.000002431 46 1 -0.000000332 0.000001920 -0.000000754 47 1 0.000000374 -0.000000945 -0.000002165 48 1 -0.000000614 0.000003350 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000051 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= 4.27D-11 DEPred=-2.61D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.27177380D-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: 0.52216 0.47784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 0.00000 -0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 0.00000 -0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 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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=-1.470111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550702 2.613047 2 9 0 -3.555460 -0.924306 1.740446 3 9 0 -6.938797 -0.986697 -1.491146 4 8 0 -0.783502 0.306823 -1.221861 5 7 0 -2.203788 2.004644 0.784500 6 7 0 1.569206 -1.036961 0.238664 7 7 0 -1.994666 2.742609 -0.325286 8 7 0 -3.829736 3.466281 0.764822 9 7 0 8.696820 0.780393 -1.731154 10 6 0 -1.506664 -0.179496 -0.116712 11 6 0 -0.867566 -1.537869 0.290943 12 6 0 -1.387741 0.834055 1.046915 13 6 0 -2.976275 -0.397509 -0.489789 14 6 0 -0.783452 -2.491121 -0.903818 15 6 0 0.498721 -1.349545 0.899588 16 6 0 -3.934628 -0.764338 0.453192 17 6 0 -3.420325 -0.237572 -1.803041 18 6 0 2.669099 -0.932662 1.066648 19 6 0 -5.270063 -0.968431 0.152980 20 6 0 -4.752096 -0.433347 -2.158064 21 6 0 -3.306620 2.438568 1.412940 22 6 0 2.416190 -1.173738 2.389662 23 6 0 -5.651862 -0.795507 -1.168840 24 6 0 3.973885 -0.574166 0.479464 25 6 0 -2.993499 3.608022 -0.292565 26 6 0 5.158057 -0.666326 1.223147 27 6 0 4.034264 -0.132073 -0.848432 28 6 0 6.375311 -0.316796 0.660594 29 6 0 5.247074 0.218465 -1.422357 30 6 0 6.420959 0.127778 -0.666395 31 6 0 7.681619 0.489262 -1.256103 32 1 0 -1.519497 -1.969448 1.057598 33 1 0 -0.343410 1.144267 1.131750 34 1 0 -1.718791 0.407344 1.993572 35 1 0 -0.125090 -2.073227 -1.666106 36 1 0 -1.773496 -2.650962 -1.336815 37 1 0 -0.383531 -3.455377 -0.583232 38 1 0 -1.026486 1.241704 -1.341706 39 1 0 -2.695108 0.039287 -2.559138 40 1 0 -5.980299 -1.248906 0.920504 41 1 0 -5.093698 -0.310204 -3.178589 42 1 0 -3.674683 1.985498 2.323005 43 1 0 3.095480 -1.143394 3.228634 44 1 0 -3.115056 4.364810 -1.054133 45 1 0 5.135322 -1.024825 2.246432 46 1 0 3.117405 -0.064949 -1.421954 47 1 0 7.289516 -0.391311 1.238476 48 1 0 5.290746 0.562770 -2.449510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445011 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531287 4.239657 6.295503 0.000000 5 N 4.975455 3.364461 6.045411 2.987522 0.000000 6 N 2.561246 5.341371 8.682216 3.078007 4.876965 7 N 5.885784 4.488830 6.301697 2.864230 1.349055 8 N 7.044973 4.506031 5.880873 4.817532 2.186429 9 N 9.345263 12.848205 15.736986 9.505796 11.253914 10 C 3.802583 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114851 6.351337 2.387160 3.818179 12 C 3.569766 2.876078 6.369546 2.406330 1.450887 13 C 4.990076 2.363666 4.129338 2.416665 2.826816 14 C 3.953254 4.138970 6.363687 2.815963 5.007962 15 C 1.744572 4.162241 7.820738 2.981308 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282200 17 C 6.219564 3.611948 3.610832 2.754446 3.633575 18 C 2.535022 6.260927 9.942680 4.323661 5.696701 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144161 4.593077 21 C 5.820149 3.387934 5.775713 4.225237 1.341441 22 C 1.715290 6.012013 10.129730 5.047097 5.832911 23 C 7.480436 3.588236 1.340386 4.991881 4.852381 24 C 3.981070 7.642231 11.096851 5.128682 6.701265 25 C 7.009091 4.999093 6.173607 4.079901 2.086752 26 C 4.698521 8.732670 12.401770 6.498247 7.843677 27 C 4.972874 8.058153 11.025041 4.852108 6.793035 28 C 6.073787 10.007765 13.503489 7.428401 8.888497 29 C 6.290303 9.423049 12.245513 6.034555 7.973456 30 C 6.755980 10.316428 13.431506 7.228061 8.945054 31 C 8.189681 11.715350 14.696607 8.467156 10.206945 32 H 2.789428 2.388252 6.068831 3.304396 4.041813 33 H 3.266464 3.868691 7.410784 2.536626 2.078904 34 H 3.217337 2.282699 6.429236 3.350206 2.061176 35 H 4.400420 4.969110 6.902011 2.509083 5.191867 36 H 4.818661 3.953008 5.428989 3.121185 5.134179 37 H 3.891870 4.676210 7.063300 3.836923 5.915730 38 H 5.159585 4.537286 6.320089 0.973348 2.547325 39 H 6.418895 4.489447 4.494679 2.348217 3.909467 40 H 6.953987 2.580216 2.608357 5.832386 4.986594 41 H 8.325987 5.190396 2.590270 4.773605 5.423668 42 H 5.677663 2.969941 5.834049 4.872674 2.128591 43 H 2.451436 6.818923 11.089977 6.079189 6.630700 44 H 7.964960 5.998197 6.591707 4.683111 3.127517 45 H 4.424200 8.706079 12.639434 6.988192 8.073257 46 H 4.904729 7.434137 10.098594 3.923688 6.121009 47 H 6.774717 10.869662 14.500007 8.468428 9.801506 48 H 7.116441 9.900630 12.364507 6.202348 8.288900 6 7 8 9 10 6 N 0.000000 7 N 5.225359 0.000000 8 N 7.050149 2.253778 0.000000 9 N 7.614844 10.960595 13.052145 0.000000 10 C 3.212867 2.969907 4.411967 10.374917 0.000000 11 C 2.488272 4.469070 5.834426 10.046925 1.555573 12 C 3.591310 2.427730 3.601601 10.460350 1.547726 13 C 4.647682 3.294080 4.151062 11.797865 1.531821 14 C 2.992465 5.403117 6.896002 10.062945 2.546799 15 C 1.296329 4.946011 6.476564 8.869401 2.534452 16 C 5.514756 4.082666 4.243377 12.911664 2.561610 17 C 5.450047 3.619081 4.525490 12.160043 2.551310 18 C 1.380652 6.098836 7.853448 6.862630 4.405064 19 C 6.840149 4.972804 4.702718 14.201485 3.854650 20 C 6.787306 4.587940 4.959950 13.510321 3.842446 21 C 6.101795 2.198885 1.322838 12.518684 3.526179 22 C 2.315789 6.493409 7.948677 7.761834 4.760168 23 C 7.360924 5.157997 5.022153 14.445911 4.320777 24 C 2.460618 6.875479 8.792220 5.387744 5.526988 25 C 6.532714 1.321998 1.355526 12.113158 4.072702 26 C 3.739844 8.073409 9.902976 4.831536 6.815477 27 C 2.842026 6.699662 8.797342 4.832310 5.589235 28 C 4.878043 8.965959 10.884186 3.509087 7.921400 29 C 4.226322 7.747107 9.885370 3.508827 6.890287 30 C 5.071021 8.819095 10.875234 2.595990 7.952595 31 C 6.474973 9.978702 12.060600 1.158044 9.282779 32 H 3.328704 4.933725 5.913550 10.941294 2.140817 33 H 3.035367 2.721084 4.204861 9.489699 2.159668 34 H 3.997080 3.302526 3.914461 11.067869 2.200609 35 H 2.751842 5.337170 7.093656 9.272188 2.809908 36 H 4.032467 5.492059 6.787168 11.025299 2.769114 37 H 3.215188 6.409160 7.848753 10.085249 3.494348 38 H 3.798355 2.055042 4.152638 9.742031 1.936748 39 H 5.212522 3.576124 4.907175 11.445996 2.725016 40 H 7.583196 5.776630 5.184799 15.052149 4.715175 41 H 7.523303 5.202404 5.604456 13.909093 4.717944 42 H 6.401415 3.226317 2.155155 13.074501 3.916596 43 H 3.358685 7.323999 8.676295 7.724990 5.770630 44 H 7.265863 2.101910 2.150981 12.362314 4.910845 45 H 4.092489 8.464279 10.135949 5.635981 7.100353 46 H 2.469692 5.934503 8.094092 5.651556 4.806120 47 H 5.842810 9.922844 11.778927 3.488854 8.902481 48 H 4.861613 7.895648 10.096806 3.487799 7.224796 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840986 4.494032 17 C 3.548538 3.660879 1.395490 3.583321 4.888723 18 C 3.670965 4.424887 5.880402 4.269852 2.216357 19 C 4.441315 4.372700 2.449605 4.854389 5.829369 20 C 4.723048 4.816335 2.436794 4.643028 6.144895 21 C 4.797907 2.527950 3.431157 6.002964 5.393881 22 C 3.914111 4.506006 6.162179 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162051 6.512682 24 C 4.940031 5.572442 7.019643 5.312291 3.585314 25 C 5.598238 3.473839 4.010421 6.515941 6.180154 26 C 6.159279 6.717862 8.317078 6.569276 4.720264 27 C 5.225167 5.824421 7.024724 5.364566 4.127697 28 C 7.354381 7.857396 9.422423 7.643491 5.971432 29 C 6.588545 7.106126 8.298951 6.631590 5.513343 30 C 7.537471 8.025587 9.413561 7.669325 6.301404 31 C 8.921388 9.363550 10.722141 8.981326 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189656 2.642382 34 H 2.721651 1.089879 2.897609 4.203669 3.033285 35 H 2.160537 4.172177 3.510130 1.090486 2.737818 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766271 3.750231 39 H 3.735009 3.917204 2.133553 3.577357 4.908379 40 H 5.159447 5.044433 3.426071 5.646103 6.479836 41 H 5.604018 5.735707 3.423558 5.339402 6.999065 42 H 4.941994 2.860827 3.752107 6.229906 5.528646 43 H 4.948876 5.363718 7.158857 5.825774 3.494297 44 H 6.457713 4.456933 4.797648 7.243118 7.037774 45 H 6.334178 6.888006 8.583615 6.863380 4.839163 46 H 4.580775 5.215348 6.173529 4.622928 3.727902 47 H 8.291586 8.765444 10.410255 8.612284 6.866437 48 H 7.060281 7.543260 8.550221 6.972180 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402075 4.185354 6.869812 4.129194 4.805139 22 C 6.652098 7.247073 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745803 1.475049 9.258110 9.116969 25 C 4.534249 4.153591 7.384462 5.130807 4.785960 26 C 9.125753 9.106607 2.508055 10.487241 10.473682 27 C 8.099212 7.516203 2.484381 9.395362 8.888534 28 C 10.321732 10.101003 3.778912 11.674632 11.479443 29 C 9.422699 8.687733 3.763801 10.700494 10.047364 30 C 10.454068 9.913442 4.266665 11.770856 11.286147 31 C 11.808065 11.139147 5.704595 13.109403 12.500481 32 H 2.765946 3.846531 4.315013 3.985864 4.811423 33 H 4.123114 4.471005 3.659655 5.449165 5.722609 34 H 2.942031 4.210156 4.680639 4.229901 5.209970 35 H 4.551615 3.774514 4.071403 5.567800 4.933601 36 H 3.381415 2.958693 5.335338 4.156486 3.803200 37 H 4.574512 4.589589 4.290075 5.532189 5.540499 38 H 3.962721 2.851588 4.917864 5.012657 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335472 4.693719 7.094904 3.997492 5.204960 43 H 7.567641 8.282149 2.213683 8.914739 9.544901 44 H 5.408502 4.672898 8.125107 5.877469 5.188533 45 H 9.249193 9.498269 2.735442 10.614036 10.840225 46 H 7.330518 6.551102 2.673395 8.581743 7.912435 47 H 11.257763 11.134413 4.655195 12.619603 12.511542 48 H 9.761886 8.771615 4.633867 10.983998 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756573 8.826067 0.000000 24 C 7.934336 2.536681 9.768362 0.000000 25 C 2.091511 7.702227 5.217837 8.162791 0.000000 26 C 9.018157 3.022591 11.072157 1.401365 9.328200 27 C 8.100035 3.766759 9.714106 1.400857 7.980398 28 C 10.094446 4.404391 12.174929 2.421961 10.202318 29 C 9.280811 4.948093 10.948937 2.422024 8.981791 30 C 10.212207 5.203037 12.118495 2.791754 10.044096 31 C 11.474536 6.616790 13.395520 4.229701 11.163029 32 H 4.769768 4.230506 4.838554 5.697218 5.924846 33 H 3.245751 3.817182 6.102057 4.692283 3.888668 34 H 2.642764 4.444635 5.188136 5.971804 4.134688 35 H 6.321309 4.869953 5.694300 4.863358 6.510835 36 H 5.984558 5.798473 4.302633 6.375291 6.461714 37 H 6.875154 4.677864 5.930697 5.330832 7.535784 38 H 3.770884 5.622231 5.057096 5.622966 3.251045 39 H 4.680587 7.217161 3.372270 7.354243 4.238191 40 H 4.581322 8.524383 2.163054 9.986770 5.829431 41 H 5.641944 9.388798 2.141532 9.781211 5.300233 42 H 1.081185 6.861775 4.882234 8.273519 3.152428 43 H 7.557386 1.079922 9.796673 2.941692 8.488254 44 H 3.135850 8.551603 5.751297 8.774878 1.080504 45 H 9.162761 2.726971 11.317244 2.161992 9.694716 46 H 7.454684 4.031070 8.803285 2.146684 7.218682 47 H 10.968899 5.068207 13.169579 3.406310 11.139082 48 H 9.609986 5.890341 11.100707 3.406705 9.085961 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437946 32 H 6.805532 6.152492 8.075695 7.531509 8.391743 33 H 5.792473 4.971337 6.891872 6.215632 7.072712 34 H 7.002669 6.439379 8.235029 7.760640 8.567912 35 H 6.183753 4.662284 7.124170 5.845632 6.978152 36 H 7.651053 6.349283 8.708675 7.584809 8.678707 37 H 6.461502 5.534582 7.555113 6.775320 7.690709 38 H 6.961869 5.267046 7.824623 6.356971 7.560510 39 H 8.745043 6.945526 9.631509 8.025125 9.310907 40 H 11.157687 10.230735 12.393445 11.562703 12.577946 41 H 11.162464 9.422370 12.094525 10.502162 11.793654 42 H 9.287581 8.600581 10.443493 9.836051 10.691568 43 H 2.916127 4.304248 4.246808 5.302428 5.276925 44 H 9.946996 8.448493 10.720297 9.340930 10.442143 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398331 3.329249 0.000000 34 H 9.946598 2.562208 1.782545 0.000000 35 H 8.226734 3.061651 4.269417 4.699613 0.000000 36 H 9.963268 2.502436 4.747917 4.521914 1.777485 37 H 9.003309 2.488118 4.909124 4.831507 1.774753 38 H 8.740972 4.038715 2.567892 3.507068 3.450582 39 H 10.467896 4.300913 4.513770 4.670742 3.444592 40 H 13.942986 4.520701 6.127514 4.696285 6.453955 41 H 12.943872 5.785611 6.577214 6.217405 5.484790 42 H 12.000598 4.678428 3.636502 2.534681 6.707151 43 H 6.618995 5.166602 4.632092 5.206474 5.932550 44 H 11.472962 6.864987 4.778285 5.186482 7.124796 45 H 4.587357 6.825852 5.996997 7.006705 6.639205 46 H 4.600729 5.592509 4.467756 5.939501 3.821853 47 H 2.674337 8.951086 7.786587 9.075110 8.138908 48 H 2.673181 8.067921 6.701289 8.300527 6.074000 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801172 0.000000 39 H 3.095300 4.632523 2.390031 0.000000 40 H 4.975786 6.201094 5.988405 4.955787 0.000000 41 H 4.460384 6.230062 4.724910 2.501819 4.297649 42 H 6.205284 6.991497 4.582170 5.346272 4.212391 43 H 6.842734 5.655008 6.600553 8.272119 9.365275 44 H 7.148478 8.296885 3.768104 4.599081 6.604742 45 H 7.950833 6.661255 7.481963 9.248864 11.196666 46 H 5.533138 4.945200 4.345758 5.923627 9.468742 47 H 9.688980 8.460660 8.858892 10.691118 13.301300 48 H 7.840260 7.199022 6.449465 8.003744 11.902757 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.431173 7.513005 0.000000 44 H 5.503098 4.168857 9.340940 0.000000 45 H 11.600621 9.310430 2.267098 10.392816 0.000000 46 H 8.400484 8.022562 4.774044 7.655169 4.295394 47 H 13.147663 11.271162 4.702796 11.667555 2.461274 48 H 10.446546 10.255729 6.322303 9.330599 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731735928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3506. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000754 -0.000003148 -0.000001922 2 9 0.000000475 -0.000002409 -0.000000123 3 9 -0.000000264 0.000001274 0.000000618 4 8 -0.000000349 0.000001337 0.000000660 5 7 0.000000052 -0.000001086 0.000003130 6 7 0.000000266 -0.000000233 -0.000001581 7 7 -0.000000326 0.000000223 0.000003919 8 7 -0.000000035 -0.000001206 0.000005282 9 7 -0.000000396 0.000002759 -0.000001128 10 6 0.000000046 -0.000000007 0.000000244 11 6 0.000000151 -0.000000513 -0.000001580 12 6 0.000000180 -0.000001378 0.000001478 13 6 -0.000000045 0.000000360 0.000000332 14 6 -0.000000040 0.000001033 -0.000002756 15 6 0.000000252 -0.000001054 -0.000001655 16 6 0.000000124 -0.000000891 0.000000166 17 6 -0.000000455 0.000001943 0.000000639 18 6 0.000000295 -0.000001100 -0.000001674 19 6 0.000000107 -0.000000607 0.000000223 20 6 -0.000000491 0.000002256 0.000000772 21 6 0.000000110 -0.000002024 0.000003897 22 6 0.000000695 -0.000002753 -0.000001970 23 6 -0.000000245 0.000000977 0.000000520 24 6 0.000000127 -0.000000295 -0.000001573 25 6 -0.000000389 0.000000115 0.000005286 26 6 0.000000376 -0.000001149 -0.000001971 27 6 -0.000000193 0.000001334 -0.000001038 28 6 0.000000247 -0.000000315 -0.000001967 29 6 -0.000000277 0.000002133 -0.000000873 30 6 -0.000000140 0.000001277 -0.000001322 31 6 -0.000000586 0.000002039 -0.000001088 32 1 0.000000435 -0.000001431 -0.000001951 33 1 0.000000211 -0.000001442 0.000001602 34 1 0.000000453 -0.000002592 0.000001035 35 1 -0.000000253 0.000002012 -0.000002399 36 1 -0.000000132 0.000001483 -0.000002692 37 1 0.000000118 0.000000662 -0.000004015 38 1 -0.000000442 0.000001553 0.000001882 39 1 -0.000000619 0.000002902 0.000000816 40 1 0.000000322 -0.000001598 0.000000048 41 1 -0.000000760 0.000003473 0.000000992 42 1 0.000000437 -0.000003134 0.000003449 43 1 0.000000874 -0.000003737 -0.000002077 44 1 -0.000000577 0.000001024 0.000006209 45 1 0.000000619 -0.000002404 -0.000002430 46 1 -0.000000364 0.000001963 -0.000000731 47 1 0.000000310 -0.000001003 -0.000002195 48 1 -0.000000655 0.000003376 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001707 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 0.000000033 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= 9.55D-12 DEPred=-1.47D-11 R=-6.50D-01 Trust test=-6.50D-01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.21337528D-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: 0.59445 0.40555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.858435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550698 2.613048 2 9 0 -3.555461 -0.924303 1.740446 3 9 0 -6.938796 -0.986702 -1.491147 4 8 0 -0.783503 0.306824 -1.221861 5 7 0 -2.203790 2.004645 0.784499 6 7 0 1.569206 -1.036960 0.238664 7 7 0 -1.994669 2.742610 -0.325287 8 7 0 -3.829737 3.466282 0.764823 9 7 0 8.696822 0.780389 -1.731155 10 6 0 -1.506664 -0.179495 -0.116712 11 6 0 -0.867565 -1.537868 0.290944 12 6 0 -1.387742 0.834057 1.046915 13 6 0 -2.976276 -0.397510 -0.489789 14 6 0 -0.783451 -2.491121 -0.903817 15 6 0 0.498721 -1.349543 0.899589 16 6 0 -3.934629 -0.764338 0.453192 17 6 0 -3.420325 -0.237575 -1.803042 18 6 0 2.669099 -0.932660 1.066648 19 6 0 -5.270063 -0.968432 0.152980 20 6 0 -4.752096 -0.433351 -2.158065 21 6 0 -3.306621 2.438569 1.412941 22 6 0 2.416190 -1.173734 2.389662 23 6 0 -5.651862 -0.795510 -1.168841 24 6 0 3.973885 -0.574165 0.479464 25 6 0 -2.993501 3.608023 -0.292565 26 6 0 5.158059 -0.666334 1.223145 27 6 0 4.034264 -0.132065 -0.848429 28 6 0 6.375312 -0.316805 0.660592 29 6 0 5.247074 0.218472 -1.422355 30 6 0 6.420960 0.127777 -0.666395 31 6 0 7.681620 0.489258 -1.256104 32 1 0 -1.519496 -1.969447 1.057599 33 1 0 -0.343411 1.144269 1.131749 34 1 0 -1.718792 0.407346 1.993572 35 1 0 -0.125089 -2.073226 -1.666106 36 1 0 -1.773495 -2.650962 -1.336813 37 1 0 -0.383529 -3.455376 -0.583231 38 1 0 -1.026488 1.241704 -1.341707 39 1 0 -2.695108 0.039283 -2.559138 40 1 0 -5.980300 -1.248906 0.920504 41 1 0 -5.093697 -0.310210 -3.178591 42 1 0 -3.674682 1.985501 2.323007 43 1 0 3.095481 -1.143389 3.228635 44 1 0 -3.115059 4.364811 -1.054133 45 1 0 5.135324 -1.024839 2.246428 46 1 0 3.117404 -0.064935 -1.421949 47 1 0 7.289518 -0.391326 1.238471 48 1 0 5.290745 0.562782 -2.449506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531287 4.239657 6.295503 0.000000 5 N 4.975454 3.364460 6.045412 2.987523 0.000000 6 N 2.561246 5.341372 8.682216 3.078008 4.876966 7 N 5.885784 4.488828 6.301697 2.864231 1.349055 8 N 7.044972 4.506030 5.880878 4.817534 2.186429 9 N 9.345263 12.848207 15.736987 9.505798 11.253917 10 C 3.802583 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114852 6.351336 2.387160 3.818179 12 C 3.569766 2.876077 6.369547 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953255 4.138972 6.363687 2.815963 5.007962 15 C 1.744572 4.162243 7.820737 2.981308 4.308990 16 C 5.225164 1.351436 3.585376 3.725961 3.282200 17 C 6.219563 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260928 9.942680 4.323662 5.696702 19 C 6.536532 2.337062 2.342681 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593079 21 C 5.820148 3.387933 5.775718 4.225239 1.341441 22 C 1.715290 6.012014 10.129730 5.047097 5.832912 23 C 7.480435 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642233 11.096851 5.128683 6.701267 25 C 7.009090 4.999091 6.173609 4.079902 2.086752 26 C 4.698521 8.732673 12.401770 6.498249 7.843683 27 C 4.972874 8.058154 11.025041 4.852108 6.793033 28 C 6.073787 10.007767 13.503489 7.428404 8.888503 29 C 6.290303 9.423050 12.245514 6.034556 7.973455 30 C 6.755980 10.316430 13.431506 7.228062 8.945057 31 C 8.189681 11.715352 14.696608 8.467158 10.206948 32 H 2.789428 2.388255 6.068830 3.304396 4.041813 33 H 3.266463 3.868691 7.410785 2.536627 2.078904 34 H 3.217336 2.282699 6.429236 3.350206 2.061176 35 H 4.400421 4.969112 6.902010 2.509083 5.191868 36 H 4.818662 3.953009 5.428988 3.121185 5.134180 37 H 3.891870 4.676212 7.063299 3.836923 5.915731 38 H 5.159586 4.537286 6.320088 0.973348 2.547327 39 H 6.418894 4.489447 4.494679 2.348216 3.909470 40 H 6.953987 2.580216 2.608357 5.832385 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423670 42 H 5.677661 2.969940 5.834055 4.872675 2.128591 43 H 2.451437 6.818924 11.089977 6.079189 6.630700 44 H 7.964960 5.998196 6.591710 4.683113 3.127517 45 H 4.424200 8.706082 12.639434 6.988195 8.073265 46 H 4.904729 7.434136 10.098594 3.923686 6.121003 47 H 6.774717 10.869665 14.500008 8.468431 9.801514 48 H 7.116441 9.900631 12.364507 6.202348 8.288897 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050151 2.253778 0.000000 9 N 7.614844 10.960600 13.052149 0.000000 10 C 3.212867 2.969908 4.411969 10.374918 0.000000 11 C 2.488272 4.469071 5.834427 10.046925 1.555573 12 C 3.591311 2.427730 3.601601 10.460352 1.547726 13 C 4.647682 3.294080 4.151065 11.797866 1.531821 14 C 2.992464 5.403118 6.896004 10.062944 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534452 16 C 5.514757 4.082665 4.243379 12.911665 2.561610 17 C 5.450046 3.619082 4.525495 12.160044 2.551310 18 C 1.380652 6.098838 7.853449 6.862629 4.405065 19 C 6.840150 4.972804 4.702721 14.201486 3.854650 20 C 6.787305 4.587941 4.959956 13.510322 3.842446 21 C 6.101796 2.198885 1.322839 12.518687 3.526180 22 C 2.315789 6.493411 7.948677 7.761834 4.760169 23 C 7.360924 5.157997 5.022158 14.445912 4.320777 24 C 2.460618 6.875482 8.792222 5.387744 5.526989 25 C 6.532716 1.321998 1.355526 12.113163 4.072703 26 C 3.739843 8.073417 9.902982 4.831536 6.815479 27 C 2.842026 6.699661 8.797340 4.832310 5.589234 28 C 4.878043 8.965967 10.884192 3.509087 7.921402 29 C 4.226323 7.747107 9.885369 3.508827 6.890287 30 C 5.071021 8.819100 10.875237 2.595990 7.952596 31 C 6.474973 9.978707 12.060603 1.158044 9.282780 32 H 3.328704 4.933725 5.913551 10.941293 2.140817 33 H 3.035369 2.721085 4.204861 9.489701 2.159668 34 H 3.997081 3.302526 3.914461 11.067871 2.200609 35 H 2.751842 5.337171 7.093658 9.272187 2.809908 36 H 4.032466 5.492059 6.787171 11.025298 2.769114 37 H 3.215187 6.409160 7.848755 10.085247 3.494348 38 H 3.798357 2.055043 4.152640 9.742035 1.936748 39 H 5.212521 3.576126 4.907181 11.445997 2.725016 40 H 7.583197 5.776629 5.184801 15.052150 4.715175 41 H 7.523303 5.202405 5.604463 13.909094 4.717944 42 H 6.401416 3.226317 2.155155 13.074503 3.916598 43 H 3.358685 7.324000 8.676294 7.724989 5.770630 44 H 7.265865 2.101910 2.150981 12.362320 4.910846 45 H 4.092488 8.464289 10.135958 5.635981 7.100355 46 H 2.469693 5.934497 8.094086 5.651556 4.806118 47 H 5.842810 9.922854 11.778936 3.488853 8.902484 48 H 4.861614 7.895645 10.096802 3.487799 7.224796 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840986 4.494032 17 C 3.548538 3.660880 1.395490 3.583320 4.888723 18 C 3.670965 4.424888 5.880403 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854389 5.829369 20 C 4.723047 4.816336 2.436794 4.643027 6.144895 21 C 4.797908 2.527950 3.431160 6.002966 5.393881 22 C 3.914111 4.506006 6.162179 4.777050 2.434731 23 C 5.056833 5.074227 2.788956 5.162050 6.512682 24 C 4.940031 5.572444 7.019643 5.312290 3.585314 25 C 5.598239 3.473840 4.010423 6.515943 6.180155 26 C 6.159279 6.717867 8.317079 6.569273 4.720264 27 C 5.225168 5.824420 7.024724 5.364568 4.127697 28 C 7.354380 7.857400 9.422425 7.643488 5.971431 29 C 6.588546 7.106125 8.298951 6.631591 5.513343 30 C 7.537471 8.025589 9.413562 7.669324 6.301404 31 C 8.921388 9.363552 10.722142 8.981325 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033285 35 H 2.160537 4.172177 3.510129 1.090486 2.737818 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750231 39 H 3.735008 3.917204 2.133553 3.577355 4.908378 40 H 5.159448 5.044433 3.426071 5.646103 6.479836 41 H 5.604017 5.735708 3.423558 5.339400 6.999065 42 H 4.941995 2.860827 3.752110 6.229908 5.528646 43 H 4.948876 5.363718 7.158857 5.825774 3.494297 44 H 6.457714 4.456933 4.797650 7.243120 7.037775 45 H 6.334177 6.888012 8.583617 6.863375 4.839162 46 H 4.580776 5.215344 6.173529 4.622933 3.727903 47 H 8.291585 8.765449 10.410257 8.612280 6.866436 48 H 7.060282 7.543258 8.550221 6.972183 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767521 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402077 4.185358 6.869813 4.129197 4.805144 22 C 6.652099 7.247073 1.368373 8.007708 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910844 7.745803 1.475049 9.258111 9.116969 25 C 4.534249 4.153594 7.384464 5.130808 4.785964 26 C 9.125755 9.106608 2.508055 10.487242 10.473682 27 C 8.099212 7.516203 2.484381 9.395362 8.888534 28 C 10.321734 10.101004 3.778912 11.674633 11.479443 29 C 9.422699 8.687733 3.763801 10.700495 10.047365 30 C 10.454069 9.913442 4.266664 11.770857 11.286147 31 C 11.808067 11.139148 5.704594 13.109404 12.500481 32 H 2.765947 3.846530 4.315013 3.985865 4.811422 33 H 4.123114 4.471006 3.659656 5.449165 5.722610 34 H 2.942031 4.210156 4.680640 4.229902 5.209970 35 H 4.551616 3.774512 4.071402 5.567800 4.933599 36 H 3.381415 2.958691 5.335338 4.156487 3.803198 37 H 4.574513 4.589588 4.290074 5.532189 5.540498 38 H 3.962720 2.851587 4.917865 5.012656 4.165621 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335474 4.693724 7.094904 3.997496 5.204965 43 H 7.567642 8.282149 2.213683 8.914740 9.544901 44 H 5.408502 4.672901 8.125109 5.877469 5.188536 45 H 9.249194 9.498269 2.735442 10.614037 10.840225 46 H 7.330517 6.551101 2.673395 8.581743 7.912434 47 H 11.257765 11.134414 4.655195 12.619605 12.511542 48 H 9.761887 8.771615 4.633867 10.983999 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756577 8.826067 0.000000 24 C 7.934337 2.536681 9.768363 0.000000 25 C 2.091511 7.702228 5.217839 8.162794 0.000000 26 C 9.018162 3.022592 11.072157 1.401365 9.328207 27 C 8.100033 3.766759 9.714106 1.400857 7.980397 28 C 10.094451 4.404391 12.174929 2.421961 10.202326 29 C 9.280810 4.948092 10.948938 2.422024 8.981791 30 C 10.212209 5.203037 12.118496 2.791754 10.044100 31 C 11.474539 6.616790 13.395521 4.229700 11.163034 32 H 4.769768 4.230506 4.838554 5.697218 5.924847 33 H 3.245751 3.817182 6.102058 4.692284 3.888668 34 H 2.642764 4.444635 5.188136 5.971805 4.134688 35 H 6.321310 4.869952 5.694300 4.863357 6.510837 36 H 5.984560 5.798472 4.302633 6.375290 6.461716 37 H 6.875155 4.677864 5.930696 5.330831 7.535785 38 H 3.770886 5.622232 5.057095 5.622969 3.251047 39 H 4.680591 7.217160 3.372270 7.354243 4.238195 40 H 4.581324 8.524384 2.163054 9.986771 5.829431 41 H 5.641949 9.388798 2.141532 9.781211 5.300238 42 H 1.081185 6.861774 4.882239 8.273519 3.152428 43 H 7.557385 1.079922 9.796674 2.941691 8.488255 44 H 3.135850 8.551604 5.751299 8.774881 1.080504 45 H 9.162768 2.726972 11.317245 2.161992 9.694725 46 H 7.454678 4.031069 8.803285 2.146684 7.218676 47 H 10.968907 5.068208 13.169580 3.406310 11.139092 48 H 9.609983 5.890340 11.100708 3.406705 9.085958 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805531 6.152493 8.075695 7.531509 8.391743 33 H 5.792478 4.971334 6.891877 6.215631 7.072714 34 H 7.002672 6.439378 8.235032 7.760639 8.567913 35 H 6.183750 4.662287 7.124167 5.845633 6.978151 36 H 7.651050 6.349285 8.708673 7.584811 8.678706 37 H 6.461497 5.534584 7.555108 6.775321 7.690707 38 H 6.961874 5.267046 7.824628 6.356972 7.560513 39 H 8.745043 6.945526 9.631510 8.025125 9.310907 40 H 11.157689 10.230735 12.393447 11.562703 12.577947 41 H 11.162464 9.422370 12.094525 10.502162 11.793654 42 H 9.287585 8.600578 10.443497 9.836049 10.691569 43 H 2.916128 4.304247 4.246808 5.302426 5.276924 44 H 9.947004 8.448492 10.720306 9.340930 10.442148 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398333 3.329249 0.000000 34 H 9.946600 2.562208 1.782545 0.000000 35 H 8.226733 3.061651 4.269417 4.699613 0.000000 36 H 9.963267 2.502436 4.747917 4.521914 1.777485 37 H 9.003307 2.488118 4.909124 4.831507 1.774753 38 H 8.740975 4.038715 2.567893 3.507068 3.450582 39 H 10.467896 4.300912 4.513770 4.670742 3.444590 40 H 13.942987 4.520702 6.127514 4.696285 6.453956 41 H 12.943873 5.785610 6.577215 6.217406 5.484788 42 H 12.000599 4.678429 3.636501 2.534681 6.707152 43 H 6.618995 5.166603 4.632092 5.206475 5.932550 44 H 11.472967 6.864988 4.778285 5.186482 7.124798 45 H 4.587357 6.825850 5.997005 7.006711 6.639200 46 H 4.600729 5.592510 4.467749 5.939497 3.821859 47 H 2.674337 8.951085 7.786594 9.075115 8.138904 48 H 2.673181 8.067922 6.701285 8.300525 6.074003 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801171 0.000000 39 H 3.095298 4.632521 2.390030 0.000000 40 H 4.975787 6.201095 5.988405 4.955787 0.000000 41 H 4.460382 6.230060 4.724909 2.501819 4.297649 42 H 6.205287 6.991498 4.582172 5.346276 4.212395 43 H 6.842734 5.655008 6.600555 8.272118 9.365276 44 H 7.148480 8.296887 3.768106 4.599085 6.604741 45 H 7.950828 6.661247 7.481969 9.248864 11.196668 46 H 5.533143 4.945207 4.345754 5.923626 9.468742 47 H 9.688976 8.460654 8.858898 10.691119 13.301302 48 H 7.840263 7.199026 6.449464 8.003744 11.902758 41 42 43 44 45 41 H 0.000000 42 H 6.127925 0.000000 43 H 10.431172 7.513003 0.000000 44 H 5.503103 4.168857 9.340940 0.000000 45 H 11.600620 9.310436 2.267101 10.392827 0.000000 46 H 8.400483 8.022557 4.774042 7.655163 4.295394 47 H 13.147663 11.271168 4.702797 11.667566 2.461274 48 H 10.446546 10.255725 6.322301 9.330596 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729774711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000770 -0.000003169 -0.000001903 2 9 0.000000514 -0.000002433 -0.000000111 3 9 -0.000000259 0.000001281 0.000000622 4 8 -0.000000315 0.000001406 0.000000684 5 7 0.000000061 -0.000001193 0.000003104 6 7 0.000000296 -0.000000162 -0.000001568 7 7 -0.000000236 0.000000283 0.000003859 8 7 -0.000000019 -0.000001302 0.000005265 9 7 -0.000000429 0.000002767 -0.000001113 10 6 0.000000021 0.000000005 0.000000228 11 6 0.000000139 -0.000000467 -0.000001595 12 6 0.000000193 -0.000001424 0.000001451 13 6 -0.000000036 0.000000380 0.000000389 14 6 -0.000000040 0.000001028 -0.000002754 15 6 0.000000277 -0.000001083 -0.000001650 16 6 0.000000086 -0.000000892 0.000000174 17 6 -0.000000490 0.000001935 0.000000575 18 6 0.000000282 -0.000001150 -0.000001666 19 6 0.000000090 -0.000000608 0.000000187 20 6 -0.000000515 0.000002256 0.000000783 21 6 0.000000054 -0.000001910 0.000003926 22 6 0.000000687 -0.000002735 -0.000001999 23 6 -0.000000226 0.000000987 0.000000526 24 6 0.000000101 -0.000000316 -0.000001570 25 6 -0.000000400 0.000000092 0.000005320 26 6 0.000000371 -0.000001113 -0.000001979 27 6 -0.000000187 0.000001308 -0.000001051 28 6 0.000000218 -0.000000298 -0.000001936 29 6 -0.000000292 0.000002099 -0.000000891 30 6 -0.000000140 0.000001283 -0.000001326 31 6 -0.000000527 0.000002043 -0.000001113 32 1 0.000000401 -0.000001438 -0.000001915 33 1 0.000000210 -0.000001420 0.000001588 34 1 0.000000448 -0.000002613 0.000001053 35 1 -0.000000251 0.000002012 -0.000002398 36 1 -0.000000136 0.000001482 -0.000002693 37 1 0.000000117 0.000000663 -0.000004014 38 1 -0.000000429 0.000001562 0.000001890 39 1 -0.000000626 0.000002901 0.000000821 40 1 0.000000331 -0.000001599 0.000000052 41 1 -0.000000756 0.000003482 0.000000995 42 1 0.000000430 -0.000003149 0.000003443 43 1 0.000000865 -0.000003735 -0.000002071 44 1 -0.000000580 0.000001013 0.000006212 45 1 0.000000624 -0.000002374 -0.000002407 46 1 -0.000000351 0.000001938 -0.000000746 47 1 0.000000311 -0.000000974 -0.000002173 48 1 -0.000000655 0.000003353 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001706 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 0.000000029 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= -2.68D-11 DEPred=-3.86D-12 R= 6.95D+00 Trust test= 6.95D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.38874384D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00344 A46 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90006 0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 0.00000 0.00000 0.00000 0.00000 -0.82119 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30090 D8 3.02895 -0.00000 0.00000 -0.00001 -0.00001 3.02894 D9 0.01403 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01990 -0.00000 0.00000 -0.00000 -0.00000 -1.01991 D11 1.05743 -0.00000 0.00000 -0.00000 -0.00000 1.05743 D12 3.12680 0.00000 0.00000 -0.00000 -0.00000 3.12679 D13 1.96643 -0.00000 0.00000 -0.00001 -0.00001 1.96642 D14 -2.23942 -0.00000 0.00000 -0.00001 -0.00001 -2.23943 D15 -0.17005 0.00000 0.00000 -0.00001 -0.00001 -0.17006 D16 -0.01984 0.00000 0.00000 0.00000 0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00000 0.00000 -3.01905 D19 0.12971 0.00000 0.00000 0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D22 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D25 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92874 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D31 1.22457 -0.00000 0.00000 -0.00000 -0.00000 1.22457 D32 -3.00910 -0.00000 0.00000 -0.00000 -0.00000 -3.00910 D33 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84151 -0.00000 0.00000 -0.00000 -0.00000 -0.84151 D35 1.20801 -0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16520 0.00000 0.00000 0.00000 0.00000 1.16520 D37 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D38 -0.91516 0.00000 0.00000 0.00000 0.00000 -0.91515 D39 1.29056 0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 -0.00000 -0.00000 -2.90114 D42 -2.94488 0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85339 -0.00000 0.00000 -0.00000 -0.00000 -0.85339 D45 -0.83209 0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 -0.00000 -0.00000 -2.91252 D47 1.25940 0.00000 0.00000 -0.00000 -0.00000 1.25940 D48 -3.04263 0.00000 0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 -0.00000 0.00000 -0.00001 -0.00001 0.10021 D50 1.18224 -0.00000 0.00000 -0.00000 -0.00000 1.18224 D51 -1.95810 -0.00000 0.00000 -0.00001 -0.00001 -1.95810 D52 -0.93657 -0.00000 0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 -0.00000 0.00000 -0.00001 -0.00001 2.20627 D54 1.10613 -0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08735 -0.00000 0.00000 0.00000 0.00000 -3.08735 D57 -1.06298 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 0.00000 0.00000 0.00000 3.11906 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 -0.00000 0.00000 0.00000 0.00000 -3.12884 D61 1.05321 -0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03913 -0.00000 0.00000 0.00000 0.00000 -1.03913 D63 1.86191 -0.00000 0.00000 -0.00000 -0.00000 1.86190 D64 -1.28299 -0.00000 0.00000 0.00000 0.00000 -1.28299 D65 -2.25667 -0.00000 0.00000 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3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12664 0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95714 -0.00000 0.00000 -0.00004 -0.00004 -2.95719 D90 0.18452 -0.00000 0.00000 -0.00004 -0.00004 0.18448 D91 0.19261 -0.00000 0.00000 -0.00005 -0.00005 0.19256 D92 -2.94891 -0.00000 0.00000 -0.00005 -0.00005 -2.94896 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 -0.00000 0.00000 -0.00000 -0.00000 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.342780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550708 2.613043 2 9 0 -3.555458 -0.924319 1.740443 3 9 0 -6.938798 -0.986683 -1.491146 4 8 0 -0.783501 0.306828 -1.221858 5 7 0 -2.203788 2.004641 0.784508 6 7 0 1.569207 -1.036963 0.238662 7 7 0 -1.994661 2.742612 -0.325273 8 7 0 -3.829740 3.466272 0.764828 9 7 0 8.696820 0.780392 -1.731157 10 6 0 -1.506663 -0.179496 -0.116711 11 6 0 -0.867565 -1.537871 0.290939 12 6 0 -1.387741 0.834050 1.046920 13 6 0 -2.976275 -0.397507 -0.489789 14 6 0 -0.783451 -2.491118 -0.903826 15 6 0 0.498721 -1.349549 0.899585 16 6 0 -3.934628 -0.764342 0.453191 17 6 0 -3.420326 -0.237559 -1.803040 18 6 0 2.669099 -0.932664 1.066646 19 6 0 -5.270063 -0.968431 0.152978 20 6 0 -4.752098 -0.433330 -2.158062 21 6 0 -3.306625 2.438557 1.412944 22 6 0 2.416189 -1.173743 2.389659 23 6 0 -5.651863 -0.795496 -1.168841 24 6 0 3.973885 -0.574168 0.479463 25 6 0 -2.993498 3.608021 -0.292554 26 6 0 5.158053 -0.666286 1.223159 27 6 0 4.034270 -0.132116 -0.848447 28 6 0 6.375306 -0.316756 0.660606 29 6 0 5.247080 0.218421 -1.422373 30 6 0 6.420959 0.127776 -0.666397 31 6 0 7.681619 0.489260 -1.256106 32 1 0 -1.519496 -1.969453 1.057592 33 1 0 -0.343410 1.144261 1.131757 34 1 0 -1.718793 0.407335 1.993575 35 1 0 -0.125088 -2.073221 -1.666113 36 1 0 -1.773495 -2.650956 -1.336824 37 1 0 -0.383530 -3.455376 -0.583244 38 1 0 -1.026483 1.241710 -1.341698 39 1 0 -2.695109 0.039305 -2.559134 40 1 0 -5.980299 -1.248910 0.920501 41 1 0 -5.093700 -0.310178 -3.178587 42 1 0 -3.674692 1.985482 2.323004 43 1 0 3.095479 -1.143402 3.228633 44 1 0 -3.115052 4.364812 -1.054119 45 1 0 5.135314 -1.024749 2.246457 46 1 0 3.117415 -0.065024 -1.421979 47 1 0 7.289507 -0.391237 1.238499 48 1 0 5.290756 0.562693 -2.449537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445008 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531285 4.239657 6.295503 0.000000 5 N 4.975451 3.364466 6.045407 2.987522 0.000000 6 N 2.561246 5.341370 8.682218 3.078007 4.876965 7 N 5.885780 4.488836 6.301697 2.864231 1.349055 8 N 7.044971 4.506034 5.880856 4.817528 2.186429 9 N 9.345264 12.848205 15.736986 9.505795 11.253915 10 C 3.802581 2.863799 5.661158 1.407417 2.463459 11 C 2.834464 3.114848 6.351339 2.387160 3.818179 12 C 3.569763 2.876080 6.369544 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416665 2.826815 14 C 3.953256 4.138967 6.363692 2.815963 5.007961 15 C 1.744572 4.162239 7.820739 2.981308 4.308989 16 C 5.225162 1.351436 3.585376 3.725961 3.282201 17 C 6.219564 3.611948 3.610832 2.754446 3.633570 18 C 2.535023 6.260925 9.942681 4.323660 5.696700 19 C 6.536531 2.337062 2.342681 4.862683 4.317410 20 C 7.373675 4.107476 2.352155 4.144161 4.593071 21 C 5.820148 3.387936 5.775698 4.225234 1.341441 22 C 1.715290 6.012011 10.129730 5.047095 5.832909 23 C 7.480436 3.588236 1.340386 4.991881 4.852377 24 C 3.981070 7.642231 11.096852 5.128681 6.701264 25 C 7.009087 4.999098 6.173599 4.079898 2.086751 26 C 4.698521 8.732665 12.401770 6.498240 7.843657 27 C 4.972876 8.058158 11.025043 4.852116 6.793058 28 C 6.073787 10.007760 13.503488 7.428395 8.888480 29 C 6.290304 9.423054 12.245515 6.034562 7.973477 30 C 6.755981 10.316428 13.431506 7.228060 8.945055 31 C 8.189682 11.715350 14.696607 8.467155 10.206946 32 H 2.789428 2.388249 6.068833 3.304396 4.041813 33 H 3.266459 3.868692 7.410782 2.536628 2.078904 34 H 3.217335 2.282700 6.429232 3.350206 2.061176 35 H 4.400421 4.969108 6.902016 2.509084 5.191867 36 H 4.818663 3.953004 5.428994 3.121184 5.134178 37 H 3.891873 4.676206 7.063304 3.836923 5.915730 38 H 5.159581 4.537288 6.320090 0.973348 2.547324 39 H 6.418896 4.489447 4.494680 2.348217 3.909461 40 H 6.953986 2.580216 2.608357 5.832386 4.986595 41 H 8.325988 5.190396 2.590270 4.773604 5.423661 42 H 5.677663 2.969939 5.834029 4.872670 2.128591 43 H 2.451436 6.818921 11.089977 6.079187 6.630698 44 H 7.964956 5.998203 6.591701 4.683108 3.127517 45 H 4.424200 8.706070 12.639435 6.988181 8.073222 46 H 4.904731 7.434147 10.098597 3.923706 6.121053 47 H 6.774716 10.869655 14.500006 8.468418 9.801478 48 H 7.116443 9.900638 12.364508 6.202360 8.288935 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050149 2.253778 0.000000 9 N 7.614843 10.960592 13.052149 0.000000 10 C 3.212867 2.969909 4.411963 10.374916 0.000000 11 C 2.488272 4.469071 5.834423 10.046924 1.555573 12 C 3.591311 2.427730 3.601600 10.460352 1.547726 13 C 4.647682 3.294082 4.151055 11.797864 1.531821 14 C 2.992465 5.403118 6.895997 10.062942 2.546799 15 C 1.296329 4.946010 6.476563 8.869401 2.534452 16 C 5.514757 4.082671 4.243373 12.911663 2.561610 17 C 5.450049 3.619079 4.525475 12.160042 2.551310 18 C 1.380651 6.098832 7.853448 6.862630 4.405063 19 C 6.840150 4.972808 4.702710 14.201485 3.854650 20 C 6.787308 4.587938 4.959932 13.510320 3.842446 21 C 6.101796 2.198885 1.322838 12.518689 3.526175 22 C 2.315789 6.493404 7.948676 7.761835 4.760167 23 C 7.360925 5.157998 5.022138 14.445911 4.320777 24 C 2.460618 6.875476 8.792221 5.387744 5.526988 25 C 6.532713 1.321998 1.355525 12.113158 4.072700 26 C 3.739846 8.073385 9.902955 4.831536 6.815471 27 C 2.842022 6.699685 8.797369 4.832310 5.589242 28 C 4.878045 8.965937 10.884168 3.509087 7.921395 29 C 4.226319 7.747127 9.885395 3.508827 6.890293 30 C 5.071021 8.819093 10.875238 2.595990 7.952595 31 C 6.474972 9.978699 12.060604 1.158044 9.282779 32 H 3.328704 4.933726 5.913548 10.941293 2.140817 33 H 3.035368 2.721083 4.204863 9.489701 2.159668 34 H 3.997082 3.302526 3.914462 11.067872 2.200609 35 H 2.751841 5.337171 7.093652 9.272184 2.809909 36 H 4.032466 5.492061 6.787162 11.025296 2.769114 37 H 3.215188 6.409161 7.848749 10.085247 3.494348 38 H 3.798354 2.055041 4.152635 9.742029 1.936748 39 H 5.212524 3.576120 4.907159 11.445996 2.725016 40 H 7.583196 5.776635 5.184793 15.052149 4.715175 41 H 7.523306 5.202400 5.604435 13.909092 4.717944 42 H 6.401417 3.226317 2.155155 13.074509 3.916592 43 H 3.358684 7.323993 8.676295 7.724993 5.770628 44 H 7.265861 2.101910 2.150981 12.362313 4.910844 45 H 4.092494 8.464239 10.135911 5.635980 7.100343 46 H 2.469685 5.934552 8.094142 5.651556 4.806134 47 H 5.842813 9.922810 11.778896 3.488854 8.902473 48 H 4.861609 7.895685 10.096848 3.487798 7.224806 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530148 0.000000 14 C 1.530758 3.902221 3.059920 0.000000 15 C 1.507533 2.889386 3.861650 2.489867 0.000000 16 C 3.167261 3.064964 1.393635 3.840985 4.494031 17 C 3.548541 3.660877 1.395490 3.583326 4.888725 18 C 3.670966 4.424886 5.880402 4.269852 2.216357 19 C 4.441315 4.372699 2.449605 4.854389 5.829369 20 C 4.723051 4.816333 2.436794 4.643034 6.144898 21 C 4.797905 2.527950 3.431149 6.002960 5.393880 22 C 3.914111 4.506004 6.162178 4.777052 2.434731 23 C 5.056835 5.074225 2.788956 5.162054 6.512684 24 C 4.940031 5.572443 7.019643 5.312291 3.585315 25 C 5.598237 3.473839 4.010418 6.515939 6.180153 26 C 6.159283 6.717848 8.317074 6.569288 4.720266 27 C 5.225164 5.824440 7.024729 5.364550 4.127694 28 C 7.354383 7.857384 9.422420 7.643500 5.971433 29 C 6.588542 7.106142 8.298955 6.631576 5.513341 30 C 7.537471 8.025589 9.413561 7.669323 6.301404 31 C 8.921388 9.363552 10.722141 8.981323 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189656 2.642381 34 H 2.721652 1.089879 2.897608 4.203669 3.033286 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170087 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449937 2.685976 3.766272 3.750229 39 H 3.735013 3.917201 2.133553 3.577363 4.908382 40 H 5.159447 5.044432 3.426071 5.646103 6.479836 41 H 5.604021 5.735704 3.423558 5.339409 6.999068 42 H 4.941991 2.860827 3.752097 6.229901 5.528647 43 H 4.948876 5.363716 7.158856 5.825775 3.494297 44 H 6.457712 4.456932 4.797646 7.243116 7.037772 45 H 6.334185 6.887980 8.583609 6.863403 4.839168 46 H 4.580768 5.215384 6.173539 4.622897 3.727898 47 H 8.291590 8.765424 10.410249 8.612299 6.866439 48 H 7.060276 7.543286 8.550228 6.972157 6.151169 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767523 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402070 4.185341 6.869813 4.129185 4.805124 22 C 6.652097 7.247074 1.368373 8.007707 8.521404 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258110 9.116970 25 C 4.534250 4.153581 7.384460 5.130805 4.785950 26 C 9.125749 9.106606 2.508056 10.487238 10.473682 27 C 8.099216 7.516207 2.484381 9.395365 8.888537 28 C 10.321729 10.101001 3.778913 11.674629 11.479442 29 C 9.422702 8.687736 3.763801 10.700497 10.047367 30 C 10.454068 9.913442 4.266665 11.770856 11.286147 31 C 11.808065 11.139147 5.704595 13.109403 12.500480 32 H 2.765945 3.846534 4.315014 3.985865 4.811426 33 H 4.123114 4.471004 3.659654 5.449164 5.722608 34 H 2.942029 4.210153 4.680640 4.229899 5.209966 35 H 4.551615 3.774519 4.071403 5.567801 4.933607 36 H 3.381414 2.958698 5.335338 4.156487 3.803206 37 H 4.574511 4.589594 4.290076 5.532189 5.540505 38 H 3.962723 2.851588 4.917860 5.012658 4.165623 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869642 3.400548 1.083203 42 H 3.335462 4.693704 7.094907 3.997477 5.204941 43 H 7.567639 8.282149 2.213684 8.914738 9.544902 44 H 5.408503 4.672890 8.125103 5.877468 5.188523 45 H 9.249187 9.498266 2.735443 10.614033 10.840225 46 H 7.330526 6.551109 2.673396 8.581749 7.912439 47 H 11.257758 11.134410 4.655195 12.619599 12.511540 48 H 9.761893 8.771619 4.633867 10.984003 10.096332 21 22 23 24 25 21 C 0.000000 22 C 6.837638 0.000000 23 C 4.756559 8.826067 0.000000 24 C 7.934338 2.536682 9.768363 0.000000 25 C 2.091511 7.702223 5.217830 8.162789 0.000000 26 C 9.018139 3.022590 11.072156 1.401365 9.328175 27 C 8.100061 3.766763 9.714108 1.400857 7.980424 28 C 10.094431 4.404390 12.174927 2.421961 10.202297 29 C 9.280835 4.948096 10.948939 2.422024 8.981815 30 C 10.212212 5.203039 12.118495 2.791754 10.044096 31 C 11.474541 6.616791 13.395520 4.229701 11.163029 32 H 4.769765 4.230506 4.838557 5.697218 5.924845 33 H 3.245753 3.817178 6.102056 4.692283 3.888668 34 H 2.642765 4.444634 5.188133 5.971806 4.134688 35 H 6.321306 4.869953 5.694304 4.863356 6.510833 36 H 5.984552 5.798473 4.302638 6.375290 6.461711 37 H 6.875151 4.677867 5.930701 5.330832 7.535782 38 H 3.770881 5.622227 5.057097 5.622963 3.251043 39 H 4.680573 7.217162 3.372270 7.354244 4.238178 40 H 4.581315 8.524382 2.163054 9.986770 5.829431 41 H 5.641927 9.388799 2.141532 9.781213 5.300219 42 H 1.081185 6.861777 4.882215 8.273523 3.152428 43 H 7.557387 1.079922 9.796673 2.941693 8.488252 44 H 3.135850 8.551598 5.751291 8.774874 1.080504 45 H 9.162727 2.726966 11.317244 2.161992 9.694674 46 H 7.454730 4.031075 8.803289 2.146684 7.218733 47 H 10.968873 5.068205 13.169577 3.406310 11.139047 48 H 9.610025 5.890344 11.100710 3.406705 9.086003 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790962 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805536 6.152488 8.075698 7.531505 8.391743 33 H 5.792454 4.971361 6.891857 6.215652 7.072714 34 H 7.002657 6.439397 8.235019 7.760656 8.567915 35 H 6.183764 4.662266 7.124178 5.845616 6.978149 36 H 7.651064 6.349268 8.708684 7.584795 8.678704 37 H 6.461521 5.534559 7.555128 6.775300 7.690707 38 H 6.961855 5.267060 7.824610 6.356982 7.560508 39 H 8.745042 6.945530 9.631508 8.025128 9.310907 40 H 11.157685 10.230738 12.393443 11.562705 12.577946 41 H 11.162465 9.422373 12.094525 10.502164 11.793655 42 H 9.287568 8.600606 10.443483 9.836075 10.691575 43 H 2.916123 4.304254 4.246807 5.302433 5.276928 44 H 9.946970 8.448519 10.720273 9.340954 10.442142 45 H 1.084505 3.404044 2.133953 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398333 3.329249 0.000000 34 H 9.946601 2.562208 1.782546 0.000000 35 H 8.226730 3.061651 4.269418 4.699614 0.000000 36 H 9.963265 2.502437 4.747917 4.521913 1.777485 37 H 9.003306 2.488117 4.909124 4.831507 1.774753 38 H 8.740970 4.038715 2.567891 3.507067 3.450583 39 H 10.467896 4.300917 4.513768 4.670739 3.444599 40 H 13.942986 4.520701 6.127513 4.696283 6.453956 41 H 12.943872 5.785615 6.577212 6.217402 5.484798 42 H 12.000605 4.678424 3.636505 2.534682 6.707146 43 H 6.618998 5.166602 4.632089 5.206474 5.932550 44 H 11.472960 6.864986 4.778285 5.186482 7.124794 45 H 4.587356 6.825860 5.996964 7.006682 6.639226 46 H 4.600729 5.592501 4.467801 5.939532 3.821817 47 H 2.674337 8.951091 7.786563 9.075093 8.138922 48 H 2.673181 8.067915 6.701321 8.300551 6.073974 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963698 4.801172 0.000000 39 H 3.095307 4.632530 2.390030 0.000000 40 H 4.975786 6.201093 5.988407 4.955788 0.000000 41 H 4.460392 6.230070 4.724910 2.501819 4.297649 42 H 6.205277 6.991492 4.582166 5.346257 4.212379 43 H 6.842735 5.655010 6.600549 8.272119 9.365274 44 H 7.148476 8.296883 3.768102 4.599069 6.604744 45 H 7.950855 6.661291 7.481940 9.248862 11.196663 46 H 5.533109 4.945157 4.345790 5.923634 9.468748 47 H 9.688995 8.460685 8.858872 10.691115 13.301296 48 H 7.840237 7.198989 6.449487 8.003748 11.902762 41 42 43 44 45 41 H 0.000000 42 H 6.127899 0.000000 43 H 10.431174 7.513009 0.000000 44 H 5.503085 4.168857 9.340936 0.000000 45 H 11.600623 9.310401 2.267085 10.392772 0.000000 46 H 8.400487 8.022605 4.774052 7.655221 4.295394 47 H 13.147663 11.271140 4.702792 11.667517 2.461273 48 H 10.446547 10.255766 6.322310 9.330644 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484615 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617401 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734344780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003187 -0.000002139 2 9 0.000000405 -0.000002371 -0.000000251 3 9 -0.000000384 0.000001235 0.000000570 4 8 -0.000000416 0.000001441 0.000000724 5 7 0.000000043 -0.000000889 0.000003034 6 7 -0.000000336 -0.000000396 -0.000001600 7 7 -0.000000667 -0.000000168 0.000004226 8 7 -0.000000456 -0.000001072 0.000005307 9 7 -0.000000412 0.000002731 -0.000001110 10 6 -0.000000100 -0.000000071 0.000000341 11 6 0.000000333 -0.000000533 -0.000001413 12 6 0.000000129 -0.000001265 0.000001550 13 6 -0.000000267 0.000000284 0.000000316 14 6 -0.000000050 0.000001075 -0.000002729 15 6 0.000000265 -0.000000970 -0.000001748 16 6 0.000000493 -0.000000814 -0.000000041 17 6 -0.000000266 0.000001930 0.000000968 18 6 0.000000593 -0.000001124 -0.000001716 19 6 0.000000173 -0.000000618 0.000000384 20 6 -0.000000373 0.000002296 0.000000650 21 6 0.000000656 -0.000002372 0.000003923 22 6 0.000000605 -0.000002702 -0.000001695 23 6 -0.000000328 0.000000973 0.000000544 24 6 0.000000278 -0.000000253 -0.000001616 25 6 0.000000036 0.000000344 0.000005084 26 6 0.000000328 -0.000001223 -0.000001918 27 6 -0.000000224 0.000001390 -0.000001028 28 6 0.000000270 -0.000000385 -0.000001905 29 6 -0.000000396 0.000002209 -0.000000933 30 6 -0.000000098 0.000001274 -0.000001310 31 6 -0.000000485 0.000002093 -0.000001153 32 1 0.000000500 -0.000001393 -0.000002063 33 1 0.000000072 -0.000001438 0.000001598 34 1 0.000000516 -0.000002542 0.000000947 35 1 -0.000000276 0.000001977 -0.000002402 36 1 -0.000000108 0.000001476 -0.000002697 37 1 0.000000117 0.000000659 -0.000004038 38 1 -0.000000376 0.000001495 0.000001814 39 1 -0.000000683 0.000002861 0.000000799 40 1 0.000000278 -0.000001604 0.000000056 41 1 -0.000000799 0.000003454 0.000000950 42 1 0.000000420 -0.000003092 0.000003445 43 1 0.000000951 -0.000003721 -0.000002020 44 1 -0.000000639 0.000001093 0.000006169 45 1 0.000000619 -0.000002458 -0.000002483 46 1 -0.000000390 0.000002013 -0.000000714 47 1 0.000000336 -0.000001063 -0.000002211 48 1 -0.000000657 0.000003424 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000124 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= 3.64D-12 DEPred=-8.34D-12 R=-4.36D-01 Trust test=-4.36D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.61500811D-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: 0.13881 0.86119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R32 2.58585 0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91334 0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 0.00000 -0.00000 2.11550 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A36 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3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.710510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550697 2.613047 2 9 0 -3.555460 -0.924307 1.740445 3 9 0 -6.938796 -0.986700 -1.491147 4 8 0 -0.783503 0.306825 -1.221860 5 7 0 -2.203791 2.004645 0.784501 6 7 0 1.569207 -1.036960 0.238664 7 7 0 -1.994670 2.742609 -0.325285 8 7 0 -3.829739 3.466280 0.764824 9 7 0 8.696823 0.780386 -1.731155 10 6 0 -1.506664 -0.179495 -0.116712 11 6 0 -0.867565 -1.537868 0.290943 12 6 0 -1.387742 0.834056 1.046916 13 6 0 -2.976275 -0.397509 -0.489789 14 6 0 -0.783450 -2.491119 -0.903819 15 6 0 0.498721 -1.349543 0.899588 16 6 0 -3.934628 -0.764339 0.453192 17 6 0 -3.420325 -0.237571 -1.803042 18 6 0 2.669099 -0.932660 1.066648 19 6 0 -5.270063 -0.968433 0.152979 20 6 0 -4.752096 -0.433347 -2.158064 21 6 0 -3.306622 2.438567 1.412942 22 6 0 2.416190 -1.173733 2.389662 23 6 0 -5.651862 -0.795508 -1.168841 24 6 0 3.973885 -0.574166 0.479464 25 6 0 -2.993504 3.608022 -0.292563 26 6 0 5.158058 -0.666327 1.223147 27 6 0 4.034266 -0.132074 -0.848432 28 6 0 6.375312 -0.316798 0.660594 29 6 0 5.247076 0.218463 -1.422358 30 6 0 6.420961 0.127775 -0.666395 31 6 0 7.681621 0.489256 -1.256104 32 1 0 -1.519496 -1.969448 1.057597 33 1 0 -0.343411 1.144268 1.131751 34 1 0 -1.718792 0.407344 1.993573 35 1 0 -0.125089 -2.073224 -1.666107 36 1 0 -1.773494 -2.650960 -1.336816 37 1 0 -0.383528 -3.455375 -0.583234 38 1 0 -1.026488 1.241706 -1.341705 39 1 0 -2.695108 0.039289 -2.559138 40 1 0 -5.980299 -1.248908 0.920503 41 1 0 -5.093698 -0.310203 -3.178590 42 1 0 -3.674684 1.985498 2.323008 43 1 0 3.095480 -1.143388 3.228635 44 1 0 -3.115062 4.364809 -1.054131 45 1 0 5.135323 -1.024825 2.246433 46 1 0 3.117406 -0.064949 -1.421954 47 1 0 7.289517 -0.391313 1.238476 48 1 0 5.290748 0.562766 -2.449511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531286 4.239657 6.295503 0.000000 5 N 4.975452 3.364461 6.045411 2.987523 0.000000 6 N 2.561246 5.341372 8.682217 3.078008 4.876967 7 N 5.885783 4.488829 6.301695 2.864231 1.349055 8 N 7.044971 4.506031 5.880873 4.817533 2.186429 9 N 9.345263 12.848207 15.736987 9.505799 11.253920 10 C 3.802582 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114851 6.351337 2.387160 3.818179 12 C 3.569764 2.876078 6.369546 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416665 2.826816 14 C 3.953255 4.138970 6.363687 2.815963 5.007962 15 C 1.744572 4.162242 7.820738 2.981308 4.308990 16 C 5.225163 1.351436 3.585376 3.725961 3.282200 17 C 6.219563 3.611948 3.610832 2.754446 3.633575 18 C 2.535022 6.260927 9.942680 4.323662 5.696703 19 C 6.536531 2.337062 2.342681 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144161 4.593077 21 C 5.820147 3.387935 5.775714 4.225238 1.341441 22 C 1.715290 6.012013 10.129730 5.047096 5.832911 23 C 7.480435 3.588236 1.340386 4.991881 4.852380 24 C 3.981070 7.642233 11.096851 5.128683 6.701268 25 C 7.009089 4.999092 6.173605 4.079901 2.086752 26 C 4.698521 8.732672 12.401771 6.498248 7.843680 27 C 4.972874 8.058155 11.025042 4.852110 6.793039 28 C 6.073787 10.007766 13.503490 7.428403 8.888501 29 C 6.290303 9.423051 12.245514 6.034558 7.973461 30 C 6.755980 10.316430 13.431507 7.228063 8.945059 31 C 8.189681 11.715352 14.696608 8.467158 10.206950 32 H 2.789428 2.388253 6.068831 3.304396 4.041813 33 H 3.266462 3.868691 7.410784 2.536627 2.078904 34 H 3.217335 2.282700 6.429236 3.350206 2.061176 35 H 4.400421 4.969111 6.902011 2.509083 5.191868 36 H 4.818662 3.953008 5.428989 3.121185 5.134179 37 H 3.891872 4.676210 7.063300 3.836923 5.915731 38 H 5.159584 4.537286 6.320088 0.973348 2.547326 39 H 6.418894 4.489447 4.494679 2.348217 3.909467 40 H 6.953986 2.580216 2.608357 5.832386 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423668 42 H 5.677660 2.969942 5.834052 4.872675 2.128591 43 H 2.451436 6.818923 11.089977 6.079188 6.630699 44 H 7.964958 5.998197 6.591705 4.683111 3.127517 45 H 4.424200 8.706080 12.639434 6.988193 8.073259 46 H 4.904729 7.434139 10.098595 3.923690 6.121013 47 H 6.774717 10.869664 14.500008 8.468429 9.801510 48 H 7.116441 9.900633 12.364508 6.202351 8.288906 6 7 8 9 10 6 N 0.000000 7 N 5.225362 0.000000 8 N 7.050152 2.253778 0.000000 9 N 7.614843 10.960603 13.052153 0.000000 10 C 3.212868 2.969907 4.411968 10.374919 0.000000 11 C 2.488272 4.469070 5.834427 10.046925 1.555573 12 C 3.591312 2.427730 3.601601 10.460354 1.547726 13 C 4.647683 3.294079 4.151063 11.797866 1.531821 14 C 2.992464 5.403117 6.896003 10.062942 2.546799 15 C 1.296329 4.946011 6.476564 8.869401 2.534452 16 C 5.514757 4.082665 4.243378 12.911665 2.561610 17 C 5.450047 3.619079 4.525491 12.160044 2.551310 18 C 1.380651 6.098838 7.853450 6.862629 4.405065 19 C 6.840150 4.972803 4.702719 14.201487 3.854650 20 C 6.787306 4.587938 4.959950 13.510322 3.842446 21 C 6.101798 2.198885 1.322838 12.518690 3.526179 22 C 2.315789 6.493409 7.948676 7.761834 4.760168 23 C 7.360924 5.157995 5.022154 14.445913 4.320777 24 C 2.460618 6.875484 8.792223 5.387744 5.526989 25 C 6.532717 1.321998 1.355526 12.113166 4.072702 26 C 3.739843 8.073414 9.902979 4.831535 6.815478 27 C 2.842026 6.699668 8.797347 4.832310 5.589236 28 C 4.878043 8.965965 10.884191 3.509087 7.921401 29 C 4.226322 7.747114 9.885376 3.508827 6.890289 30 C 5.071021 8.819102 10.875240 2.595990 7.952597 31 C 6.474973 9.978709 12.060607 1.158044 9.282781 32 H 3.328704 4.933725 5.913550 10.941293 2.140817 33 H 3.035370 2.721085 4.204861 9.489703 2.159668 34 H 3.997081 3.302526 3.914461 11.067872 2.200609 35 H 2.751841 5.337170 7.093656 9.272186 2.809908 36 H 4.032466 5.492058 6.787169 11.025297 2.769114 37 H 3.215186 6.409160 7.848754 10.085245 3.494348 38 H 3.798357 2.055042 4.152640 9.742035 1.936748 39 H 5.212522 3.576123 4.907176 11.445998 2.725016 40 H 7.583197 5.776629 5.184799 15.052151 4.715175 41 H 7.523304 5.202402 5.604456 13.909094 4.717944 42 H 6.401417 3.226317 2.155155 13.074506 3.916597 43 H 3.358684 7.323998 8.676293 7.724989 5.770629 44 H 7.265866 2.101910 2.150981 12.362324 4.910845 45 H 4.092489 8.464283 10.135952 5.635980 7.100353 46 H 2.469692 5.934509 8.094097 5.651556 4.806122 47 H 5.842810 9.922850 11.778932 3.488853 8.902483 48 H 4.861613 7.895655 10.096813 3.487798 7.224799 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507533 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840986 4.494032 17 C 3.548538 3.660879 1.395490 3.583321 4.888723 18 C 3.670965 4.424888 5.880403 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854389 5.829369 20 C 4.723048 4.816335 2.436794 4.643028 6.144895 21 C 4.797908 2.527950 3.431158 6.002965 5.393881 22 C 3.914111 4.506005 6.162179 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162051 6.512682 24 C 4.940031 5.572445 7.019644 5.312290 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180155 26 C 6.159279 6.717865 8.317079 6.569275 4.720264 27 C 5.225167 5.824424 7.024725 5.364564 4.127697 28 C 7.354381 7.857399 9.422424 7.643490 5.971432 29 C 6.588545 7.106130 8.298953 6.631588 5.513343 30 C 7.537471 8.025591 9.413563 7.669323 6.301404 31 C 8.921388 9.363554 10.722143 8.981323 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189656 2.642382 34 H 2.721652 1.089879 2.897609 4.203669 3.033286 35 H 2.160537 4.172177 3.510130 1.090486 2.737818 36 H 2.170087 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766271 3.750231 39 H 3.735009 3.917204 2.133553 3.577357 4.908379 40 H 5.159447 5.044433 3.426071 5.646103 6.479836 41 H 5.604018 5.735707 3.423558 5.339402 6.999065 42 H 4.941995 2.860827 3.752109 6.229907 5.528647 43 H 4.948876 5.363717 7.158857 5.825775 3.494297 44 H 6.457713 4.456933 4.797647 7.243118 7.037775 45 H 6.334178 6.888008 8.583616 6.863379 4.839163 46 H 4.580775 5.215352 6.173531 4.622926 3.727902 47 H 8.291586 8.765447 10.410256 8.612283 6.866437 48 H 7.060281 7.543264 8.550223 6.972178 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402076 4.185355 6.869814 4.129195 4.805140 22 C 6.652098 7.247073 1.368373 8.007707 8.521403 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910844 7.745804 1.475049 9.258111 9.116970 25 C 4.534249 4.153590 7.384465 5.130806 4.785959 26 C 9.125754 9.106608 2.508055 10.487241 10.473683 27 C 8.099213 7.516205 2.484381 9.395363 8.888535 28 C 10.321733 10.101004 3.778912 11.674633 11.479444 29 C 9.422700 8.687734 3.763801 10.700496 10.047366 30 C 10.454069 9.913443 4.266664 11.770857 11.286148 31 C 11.808067 11.139148 5.704594 13.109404 12.500482 32 H 2.765946 3.846531 4.315013 3.985865 4.811423 33 H 4.123114 4.471005 3.659657 5.449165 5.722609 34 H 2.942031 4.210156 4.680640 4.229902 5.209970 35 H 4.551615 3.774514 4.071403 5.567800 4.933601 36 H 3.381415 2.958693 5.335338 4.156486 3.803200 37 H 4.574512 4.589589 4.290074 5.532189 5.540499 38 H 3.962721 2.851587 4.917865 5.012657 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335474 4.693721 7.094905 3.997494 5.204962 43 H 7.567641 8.282149 2.213683 8.914739 9.544901 44 H 5.408501 4.672896 8.125109 5.877467 5.188531 45 H 9.249193 9.498269 2.735442 10.614036 10.840225 46 H 7.330519 6.551104 2.673395 8.581744 7.912436 47 H 11.257764 11.134414 4.655195 12.619604 12.511543 48 H 9.761888 8.771617 4.633867 10.984000 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756574 8.826067 0.000000 24 C 7.934339 2.536681 9.768363 0.000000 25 C 2.091511 7.702227 5.217836 8.162795 0.000000 26 C 9.018160 3.022591 11.072157 1.401365 9.328204 27 C 8.100040 3.766759 9.714107 1.400857 7.980404 28 C 10.094450 4.404391 12.174929 2.421961 10.202324 29 C 9.280816 4.948093 10.948938 2.422024 8.981798 30 C 10.212212 5.203037 12.118496 2.791754 10.044103 31 C 11.474542 6.616790 13.395522 4.229700 11.163037 32 H 4.769768 4.230506 4.838555 5.697218 5.924846 33 H 3.245751 3.817181 6.102057 4.692286 3.888668 34 H 2.642764 4.444634 5.188136 5.971806 4.134688 35 H 6.321310 4.869953 5.694300 4.863357 6.510835 36 H 5.984558 5.798473 4.302633 6.375290 6.461714 37 H 6.875155 4.677865 5.930697 5.330830 7.535784 38 H 3.770885 5.622231 5.057095 5.622969 3.251046 39 H 4.680588 7.217161 3.372270 7.354244 4.238190 40 H 4.581323 8.524383 2.163054 9.986771 5.829430 41 H 5.641945 9.388798 2.141532 9.781212 5.300232 42 H 1.081185 6.861773 4.882236 8.273521 3.152428 43 H 7.557384 1.079922 9.796673 2.941691 8.488254 44 H 3.135850 8.551603 5.751295 8.774882 1.080504 45 H 9.162763 2.726971 11.317245 2.161992 9.694719 46 H 7.454688 4.031070 8.803286 2.146684 7.218688 47 H 10.968903 5.068208 13.169580 3.406310 11.139088 48 H 9.609992 5.890341 11.100709 3.406705 9.085969 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805532 6.152492 8.075695 7.531509 8.391743 33 H 5.792476 4.971340 6.891875 6.215636 7.072716 34 H 7.002671 6.439382 8.235031 7.760643 8.567915 35 H 6.183752 4.662283 7.124168 5.845630 6.978150 36 H 7.651052 6.349282 8.708674 7.584808 8.678705 37 H 6.461500 5.534579 7.555110 6.775317 7.690705 38 H 6.961872 5.267050 7.824626 6.356975 7.560514 39 H 8.745044 6.945527 9.631510 8.025127 9.310908 40 H 11.157688 10.230736 12.393446 11.562704 12.577947 41 H 11.162464 9.422371 12.094526 10.502164 11.793655 42 H 9.287583 8.600584 10.443496 9.836055 10.691572 43 H 2.916127 4.304248 4.246808 5.302427 5.276924 44 H 9.947001 8.448500 10.720304 9.340938 10.442151 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398335 3.329250 0.000000 34 H 9.946601 2.562208 1.782545 0.000000 35 H 8.226732 3.061651 4.269418 4.699613 0.000000 36 H 9.963266 2.502436 4.747917 4.521914 1.777485 37 H 9.003305 2.488118 4.909124 4.831507 1.774753 38 H 8.740976 4.038715 2.567892 3.507068 3.450582 39 H 10.467897 4.300913 4.513769 4.670742 3.444592 40 H 13.942987 4.520701 6.127514 4.696285 6.453955 41 H 12.943873 5.785611 6.577214 6.217405 5.484790 42 H 12.000602 4.678429 3.636501 2.534681 6.707152 43 H 6.618995 5.166603 4.632091 5.206473 5.932550 44 H 11.472971 6.864987 4.778285 5.186482 7.124796 45 H 4.587356 6.825852 5.997000 7.006706 6.639204 46 H 4.600729 5.592509 4.467759 5.939504 3.821852 47 H 2.674337 8.951086 7.786591 9.075112 8.138906 48 H 2.673181 8.067921 6.701293 8.300531 6.073998 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801172 0.000000 39 H 3.095300 4.632523 2.390030 0.000000 40 H 4.975786 6.201094 5.988405 4.955787 0.000000 41 H 4.460384 6.230062 4.724909 2.501819 4.297649 42 H 6.205286 6.991498 4.582171 5.346274 4.212394 43 H 6.842735 5.655009 6.600553 8.272118 9.365275 44 H 7.148478 8.296885 3.768105 4.599080 6.604740 45 H 7.950832 6.661254 7.481965 9.248864 11.196667 46 H 5.533137 4.945198 4.345762 5.923628 9.468744 47 H 9.688978 8.460657 8.858895 10.691119 13.301301 48 H 7.840258 7.199018 6.449470 8.003746 11.902759 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.431172 7.513003 0.000000 44 H 5.503096 4.168857 9.340940 0.000000 45 H 11.600621 9.310431 2.267098 10.392820 0.000000 46 H 8.400485 8.022566 4.774043 7.655175 4.295394 47 H 13.147664 11.271165 4.702797 11.667562 2.461274 48 H 10.446547 10.255734 6.322302 9.330608 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730730758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2598. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000782 -0.000003144 -0.000001970 2 9 0.000000474 -0.000002403 -0.000000173 3 9 -0.000000308 0.000001271 0.000000606 4 8 -0.000000345 0.000001392 0.000000681 5 7 0.000000034 -0.000001117 0.000003079 6 7 0.000000074 -0.000000233 -0.000001595 7 7 -0.000000315 0.000000194 0.000003995 8 7 -0.000000117 -0.000001210 0.000005299 9 7 -0.000000492 0.000002738 -0.000001085 10 6 -0.000000018 0.000000014 0.000000284 11 6 0.000000182 -0.000000468 -0.000001559 12 6 0.000000173 -0.000001376 0.000001470 13 6 -0.000000121 0.000000343 0.000000340 14 6 -0.000000034 0.000001023 -0.000002758 15 6 0.000000351 -0.000001057 -0.000001688 16 6 0.000000202 -0.000000866 0.000000144 17 6 -0.000000410 0.000001932 0.000000702 18 6 0.000000288 -0.000001121 -0.000001686 19 6 0.000000128 -0.000000606 0.000000237 20 6 -0.000000493 0.000002259 0.000000746 21 6 0.000000218 -0.000002059 0.000003907 22 6 0.000000668 -0.000002777 -0.000001847 23 6 -0.000000230 0.000000970 0.000000533 24 6 0.000000182 -0.000000297 -0.000001567 25 6 -0.000000320 0.000000111 0.000005231 26 6 0.000000395 -0.000001154 -0.000001934 27 6 -0.000000228 0.000001345 -0.000001092 28 6 0.000000200 -0.000000340 -0.000001903 29 6 -0.000000302 0.000002128 -0.000000904 30 6 -0.000000132 0.000001285 -0.000001341 31 6 -0.000000402 0.000002087 -0.000001170 32 1 0.000000424 -0.000001431 -0.000001942 33 1 0.000000185 -0.000001434 0.000001599 34 1 0.000000463 -0.000002586 0.000001010 35 1 -0.000000260 0.000002003 -0.000002393 36 1 -0.000000126 0.000001480 -0.000002692 37 1 0.000000115 0.000000665 -0.000004022 38 1 -0.000000422 0.000001543 0.000001869 39 1 -0.000000636 0.000002898 0.000000819 40 1 0.000000316 -0.000001601 0.000000056 41 1 -0.000000768 0.000003476 0.000000980 42 1 0.000000420 -0.000003131 0.000003441 43 1 0.000000884 -0.000003733 -0.000002065 44 1 -0.000000593 0.000001041 0.000006205 45 1 0.000000619 -0.000002383 -0.000002432 46 1 -0.000000368 0.000001952 -0.000000737 47 1 0.000000326 -0.000000992 -0.000002172 48 1 -0.000000661 0.000003369 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 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= 1.05D-11 DEPred=-7.71D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.17218935D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 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=-3.187436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550686 2.613051 2 9 0 -3.555463 -0.924298 1.740447 3 9 0 -6.938793 -0.986715 -1.491151 4 8 0 -0.783504 0.306826 -1.221860 5 7 0 -2.203795 2.004648 0.784498 6 7 0 1.569208 -1.036957 0.238665 7 7 0 -1.994679 2.742609 -0.325292 8 7 0 -3.829742 3.466285 0.764824 9 7 0 8.696826 0.780376 -1.731157 10 6 0 -1.506665 -0.179493 -0.116711 11 6 0 -0.867565 -1.537864 0.290946 12 6 0 -1.387745 0.834061 1.046914 13 6 0 -2.976276 -0.397510 -0.489789 14 6 0 -0.783449 -2.491118 -0.903813 15 6 0 0.498722 -1.349537 0.899591 16 6 0 -3.934629 -0.764337 0.453192 17 6 0 -3.420323 -0.237580 -1.803043 18 6 0 2.669100 -0.932656 1.066649 19 6 0 -5.270063 -0.968435 0.152978 20 6 0 -4.752093 -0.433361 -2.158067 21 6 0 -3.306623 2.438574 1.412943 22 6 0 2.416191 -1.173724 2.389664 23 6 0 -5.651860 -0.795519 -1.168844 24 6 0 3.973887 -0.574164 0.479465 25 6 0 -2.993511 3.608023 -0.292567 26 6 0 5.158063 -0.666357 1.223138 27 6 0 4.034263 -0.132044 -0.848422 28 6 0 6.375317 -0.316830 0.660584 29 6 0 5.247074 0.218491 -1.422348 30 6 0 6.420962 0.127772 -0.666395 31 6 0 7.681623 0.489249 -1.256105 32 1 0 -1.519495 -1.969443 1.057602 33 1 0 -0.343414 1.144275 1.131748 34 1 0 -1.718794 0.407351 1.993572 35 1 0 -0.125088 -2.073223 -1.666103 36 1 0 -1.773493 -2.650962 -1.336809 37 1 0 -0.383525 -3.455373 -0.583226 38 1 0 -1.026492 1.241705 -1.341709 39 1 0 -2.695106 0.039277 -2.559140 40 1 0 -5.980300 -1.248909 0.920502 41 1 0 -5.093693 -0.310224 -3.178594 42 1 0 -3.674681 1.985507 2.323011 43 1 0 3.095481 -1.143375 3.228636 44 1 0 -3.115071 4.364808 -1.054137 45 1 0 5.135329 -1.024879 2.246415 46 1 0 3.117401 -0.064896 -1.421937 47 1 0 7.289526 -0.391370 1.238458 48 1 0 5.290744 0.562816 -2.449494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531286 4.239657 6.295503 0.000000 5 N 4.975452 3.364457 6.045415 2.987524 0.000000 6 N 2.561247 5.341375 8.682215 3.078009 4.876971 7 N 5.885783 4.488823 6.301695 2.864231 1.349055 8 N 7.044970 4.506028 5.880887 4.817537 2.186429 9 N 9.345262 12.848211 15.736988 9.505802 11.253928 10 C 3.802582 2.863799 5.661158 1.407417 2.463461 11 C 2.834464 3.114854 6.351335 2.387160 3.818180 12 C 3.569764 2.876077 6.369548 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826818 14 C 3.953256 4.138973 6.363683 2.815963 5.007963 15 C 1.744572 4.162245 7.820736 2.981308 4.308990 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219562 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260931 9.942679 4.323663 5.696707 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820145 3.387932 5.775727 4.225242 1.341441 22 C 1.715290 6.012017 10.129730 5.047096 5.832913 23 C 7.480435 3.588236 1.340386 4.991880 4.852384 24 C 3.981070 7.642236 11.096851 5.128685 6.701273 25 C 7.009089 4.999087 6.173611 4.079904 2.086752 26 C 4.698521 8.732679 12.401771 6.498255 7.843699 27 C 4.972873 8.058154 11.025041 4.852107 6.793029 28 C 6.073787 10.007773 13.503490 7.428409 8.888520 29 C 6.290302 9.423051 12.245514 6.034556 7.973454 30 C 6.755979 10.316434 13.431507 7.228066 8.945065 31 C 8.189680 11.715355 14.696608 8.467162 10.206958 32 H 2.789428 2.388257 6.068829 3.304396 4.041813 33 H 3.266462 3.868691 7.410786 2.536626 2.078904 34 H 3.217334 2.282699 6.429239 3.350206 2.061176 35 H 4.400422 4.969113 6.902005 2.509083 5.191868 36 H 4.818662 3.953010 5.428984 3.121186 5.134180 37 H 3.891872 4.676215 7.063295 3.836923 5.915731 38 H 5.159585 4.537285 6.320087 0.973348 2.547328 39 H 6.418892 4.489447 4.494679 2.348217 3.909473 40 H 6.953988 2.580216 2.608357 5.832385 4.986594 41 H 8.325985 5.190396 2.590270 4.773604 5.423674 42 H 5.677657 2.969943 5.834069 4.872678 2.128590 43 H 2.451437 6.818927 11.089978 6.079188 6.630701 44 H 7.964959 5.998191 6.591709 4.683114 3.127517 45 H 4.424200 8.706089 12.639434 6.988201 8.073288 46 H 4.904728 7.434134 10.098593 3.923680 6.120987 47 H 6.774717 10.869673 14.500009 8.468438 9.801536 48 H 7.116440 9.900631 12.364507 6.202346 8.288889 6 7 8 9 10 6 N 0.000000 7 N 5.225367 0.000000 8 N 7.050155 2.253778 0.000000 9 N 7.614844 10.960615 13.052162 0.000000 10 C 3.212869 2.969906 4.411971 10.374922 0.000000 11 C 2.488272 4.469070 5.834429 10.046925 1.555573 12 C 3.591315 2.427730 3.601601 10.460360 1.547727 13 C 4.647683 3.294077 4.151069 11.797869 1.531821 14 C 2.992463 5.403116 6.896006 10.062941 2.546799 15 C 1.296329 4.946013 6.476566 8.869401 2.534452 16 C 5.514759 4.082661 4.243381 12.911668 2.561610 17 C 5.450046 3.619080 4.525504 12.160046 2.551310 18 C 1.380652 6.098844 7.853453 6.862629 4.405066 19 C 6.840150 4.972799 4.702725 14.201489 3.854650 20 C 6.787304 4.587939 4.959966 13.510323 3.842446 21 C 6.101800 2.198885 1.322839 12.518697 3.526182 22 C 2.315789 6.493414 7.948677 7.761833 4.760169 23 C 7.360923 5.157994 5.022166 14.445914 4.320777 24 C 2.460618 6.875492 8.792228 5.387744 5.526991 25 C 6.532722 1.321998 1.355526 12.113179 4.072704 26 C 3.739841 8.073438 9.903000 4.831535 6.815484 27 C 2.842029 6.699659 8.797335 4.832310 5.589234 28 C 4.878042 8.965989 10.884212 3.509087 7.921407 29 C 4.226324 7.747108 9.885367 3.508827 6.890288 30 C 5.071021 8.819112 10.875247 2.595990 7.952599 31 C 6.474973 9.978721 12.060615 1.158044 9.282784 32 H 3.328704 4.933724 5.913552 10.941293 2.140817 33 H 3.035373 2.721086 4.204860 9.489709 2.159667 34 H 3.997083 3.302526 3.914461 11.067876 2.200609 35 H 2.751841 5.337170 7.093660 9.272186 2.809908 36 H 4.032465 5.492058 6.787174 11.025297 2.769114 37 H 3.215183 6.409159 7.848757 10.085241 3.494348 38 H 3.798360 2.055043 4.152644 9.742043 1.936747 39 H 5.212520 3.576126 4.907190 11.445999 2.725016 40 H 7.583198 5.776625 5.184803 15.052153 4.715175 41 H 7.523301 5.202405 5.604475 13.909094 4.717944 42 H 6.401418 3.226317 2.155155 13.074510 3.916601 43 H 3.358685 7.324002 8.676293 7.724987 5.770630 44 H 7.265871 2.101910 2.150981 12.362339 4.910846 45 H 4.092484 8.464317 10.135984 5.635981 7.100361 46 H 2.469698 5.934481 8.094069 5.651556 4.806114 47 H 5.842808 9.922882 11.778962 3.488853 8.902491 48 H 4.861616 7.895639 10.096793 3.487798 7.224795 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840986 4.494033 17 C 3.548536 3.660881 1.395490 3.583316 4.888721 18 C 3.670965 4.424891 5.880404 4.269850 2.216357 19 C 4.441315 4.372700 2.449605 4.854387 5.829369 20 C 4.723046 4.816338 2.436794 4.643023 6.144893 21 C 4.797910 2.527950 3.431165 6.002968 5.393882 22 C 3.914111 4.506007 6.162179 4.777051 2.434731 23 C 5.056832 5.074229 2.788956 5.162047 6.512681 24 C 4.940031 5.572449 7.019645 5.312289 3.585314 25 C 5.598240 3.473840 4.010423 6.515944 6.180156 26 C 6.159277 6.717879 8.317082 6.569265 4.720262 27 C 5.225170 5.824416 7.024724 5.364574 4.127698 28 C 7.354379 7.857412 9.422428 7.643481 5.971430 29 C 6.588548 7.106124 8.298952 6.631596 5.513344 30 C 7.537471 8.025595 9.413564 7.669322 6.301404 31 C 8.921388 9.363558 10.722145 8.981322 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721651 1.089879 2.897611 4.203669 3.033286 35 H 2.160537 4.172177 3.510128 1.090486 2.737818 36 H 2.170087 4.239849 2.691128 1.092347 3.443567 37 H 2.162246 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766271 3.750232 39 H 3.735006 3.917206 2.133553 3.577351 4.908376 40 H 5.159448 5.044433 3.426071 5.646102 6.479837 41 H 5.604014 5.735710 3.423558 5.339395 6.999063 42 H 4.941997 2.860827 3.752118 6.229911 5.528647 43 H 4.948876 5.363719 7.158857 5.825775 3.494297 44 H 6.457715 4.456933 4.797648 7.243120 7.037777 45 H 6.334173 6.888030 8.583621 6.863361 4.839160 46 H 4.580781 5.215332 6.173526 4.622947 3.727905 47 H 8.291583 8.765466 10.410262 8.612269 6.866435 48 H 7.060286 7.543252 8.550221 6.972192 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767521 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402081 4.185367 6.869816 4.129203 4.805154 22 C 6.652100 7.247072 1.368373 8.007709 8.521402 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910846 7.745803 1.475049 9.258112 9.116969 25 C 4.534247 4.153598 7.384470 5.130806 4.785968 26 C 9.125759 9.106609 2.508055 10.487245 10.473683 27 C 8.099212 7.516202 2.484381 9.395362 8.888533 28 C 10.321738 10.101006 3.778912 11.674636 11.479444 29 C 9.422700 8.687733 3.763801 10.700496 10.047365 30 C 10.454072 9.913443 4.266664 11.770859 11.286148 31 C 11.808069 11.139149 5.704594 13.109406 12.500482 32 H 2.765947 3.846529 4.315013 3.985865 4.811421 33 H 4.123114 4.471006 3.659661 5.449165 5.722610 34 H 2.942032 4.210158 4.680642 4.229904 5.209973 35 H 4.551614 3.774508 4.071402 5.567798 4.933594 36 H 3.381414 2.958688 5.335337 4.156484 3.803193 37 H 4.574513 4.589584 4.290071 5.532188 5.540494 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153591 3.872204 8.656413 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400547 1.083203 42 H 3.335482 4.693734 7.094905 3.997507 5.204979 43 H 7.567643 8.282148 2.213683 8.914741 9.544900 44 H 5.408498 4.672903 8.125115 5.877466 5.188538 45 H 9.249199 9.498271 2.735442 10.614040 10.840225 46 H 7.330515 6.551099 2.673395 8.581741 7.912432 47 H 11.257771 11.134417 4.655195 12.619609 12.511544 48 H 9.761887 8.771614 4.633866 10.983999 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756586 8.826067 0.000000 24 C 7.934343 2.536681 9.768363 0.000000 25 C 2.091511 7.702230 5.217841 8.162803 0.000000 26 C 9.018178 3.022593 11.072158 1.401365 9.328228 27 C 8.100028 3.766757 9.714106 1.400857 7.980393 28 C 10.094467 4.404392 12.174931 2.421961 10.202348 29 C 9.280807 4.948090 10.948938 2.422024 8.981791 30 C 10.212217 5.203036 12.118497 2.791754 10.044113 31 C 11.474548 6.616789 13.395522 4.229700 11.163048 32 H 4.769770 4.230506 4.838553 5.697218 5.924847 33 H 3.245749 3.817184 6.102059 4.692291 3.888668 34 H 2.642764 4.444635 5.188139 5.971809 4.134688 35 H 6.321313 4.869953 5.694295 4.863356 6.510838 36 H 5.984563 5.798472 4.302628 6.375289 6.461716 37 H 6.875158 4.677863 5.930693 5.330827 7.535786 38 H 3.770889 5.622233 5.057094 5.622974 3.251049 39 H 4.680600 7.217159 3.372270 7.354242 4.238201 40 H 4.581328 8.524385 2.163054 9.986772 5.829428 41 H 5.641960 9.388796 2.141532 9.781210 5.300243 42 H 1.081185 6.861772 4.882253 8.273522 3.152428 43 H 7.557383 1.079922 9.796674 2.941690 8.488256 44 H 3.135850 8.551606 5.751298 8.774891 1.080504 45 H 9.162791 2.726974 11.317246 2.161991 9.694754 46 H 7.454662 4.031067 8.803283 2.146684 7.218659 47 H 10.968929 5.068209 13.169582 3.406310 11.139121 48 H 9.609974 5.890338 11.100708 3.406705 9.085950 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152495 8.075693 7.531511 8.391742 33 H 5.792494 4.971330 6.891892 6.215629 7.072721 34 H 7.002683 6.439374 8.235042 7.760637 8.567918 35 H 6.183743 4.662294 7.124161 5.845639 6.978150 36 H 7.651043 6.349291 8.708666 7.584816 8.678705 37 H 6.461483 5.534591 7.555095 6.775326 7.690702 38 H 6.961886 5.267044 7.824640 6.356972 7.560520 39 H 8.745044 6.945524 9.631511 8.025125 9.310908 40 H 11.157692 10.230736 12.393450 11.562704 12.577949 41 H 11.162463 9.422369 12.094525 10.502162 11.793654 42 H 9.287598 8.600572 10.443509 9.836045 10.691574 43 H 2.916130 4.304243 4.246809 5.302423 5.276922 44 H 9.947027 8.448490 10.720330 9.340932 10.442163 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398341 3.329250 0.000000 34 H 9.946605 2.562208 1.782545 0.000000 35 H 8.226732 3.061651 4.269418 4.699613 0.000000 36 H 9.963266 2.502436 4.747917 4.521914 1.777485 37 H 9.003301 2.488118 4.909124 4.831507 1.774753 38 H 8.740983 4.038715 2.567893 3.507069 3.450581 39 H 10.467898 4.300911 4.513771 4.670744 3.444584 40 H 13.942990 4.520702 6.127515 4.696287 6.453954 41 H 12.943873 5.785608 6.577216 6.217408 5.484782 42 H 12.000605 4.678431 3.636499 2.534680 6.707155 43 H 6.618993 5.166603 4.632093 5.206474 5.932551 44 H 11.472984 6.864987 4.778286 5.186482 7.124798 45 H 4.587357 6.825845 5.997028 7.006726 6.639188 46 H 4.600729 5.592514 4.467733 5.939486 3.821875 47 H 2.674336 8.951082 7.786614 9.075129 8.138894 48 H 2.673181 8.067925 6.701278 8.300519 6.074014 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801171 0.000000 39 H 3.095294 4.632517 2.390030 0.000000 40 H 4.975784 6.201094 5.988403 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205291 6.991502 4.582175 5.346286 4.212405 43 H 6.842735 5.655008 6.600555 8.272117 9.365278 44 H 7.148480 8.296887 3.768108 4.599090 6.604737 45 H 7.950815 6.661225 7.481983 9.248865 11.196671 46 H 5.533157 4.945225 4.345743 5.923623 9.468741 47 H 9.688966 8.460635 8.858913 10.691121 13.301306 48 H 7.840273 7.199037 6.449460 8.003743 11.902758 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431171 7.513000 0.000000 44 H 5.503107 4.168857 9.340942 0.000000 45 H 11.600619 9.310456 2.267108 10.392858 0.000000 46 H 8.400482 8.022541 4.774037 7.655146 4.295394 47 H 13.147663 11.271186 4.702800 11.667599 2.461274 48 H 10.446546 10.255715 6.322297 9.330589 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6726986141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2063. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1652 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2838 2645. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003134 -0.000002065 2 9 0.000000497 -0.000002426 -0.000000176 3 9 -0.000000339 0.000001283 0.000000610 4 8 -0.000000309 0.000001448 0.000000670 5 7 -0.000000058 -0.000001238 0.000003111 6 7 0.000000006 -0.000000199 -0.000001409 7 7 -0.000000072 0.000000326 0.000003931 8 7 0.000000065 -0.000001260 0.000005317 9 7 -0.000000541 0.000002750 -0.000001068 10 6 -0.000000039 -0.000000019 0.000000296 11 6 0.000000233 -0.000000369 -0.000001456 12 6 0.000000248 -0.000001457 0.000001415 13 6 -0.000000175 0.000000382 0.000000307 14 6 -0.000000029 0.000001008 -0.000002755 15 6 0.000000403 -0.000001123 -0.000001716 16 6 0.000000219 -0.000000853 0.000000181 17 6 -0.000000386 0.000001914 0.000000706 18 6 0.000000368 -0.000001065 -0.000001855 19 6 0.000000112 -0.000000614 0.000000240 20 6 -0.000000518 0.000002258 0.000000725 21 6 0.000000103 -0.000001945 0.000003877 22 6 0.000000727 -0.000002814 -0.000001866 23 6 -0.000000207 0.000000976 0.000000515 24 6 0.000000228 -0.000000297 -0.000001613 25 6 -0.000000568 0.000000023 0.000005268 26 6 0.000000273 -0.000001104 -0.000002023 27 6 -0.000000230 0.000001267 -0.000000980 28 6 0.000000100 -0.000000419 -0.000001619 29 6 -0.000000560 0.000002077 -0.000000983 30 6 -0.000000248 0.000001278 -0.000001336 31 6 -0.000000057 0.000002159 -0.000001317 32 1 0.000000406 -0.000001434 -0.000001927 33 1 0.000000189 -0.000001425 0.000001597 34 1 0.000000452 -0.000002580 0.000001007 35 1 -0.000000264 0.000001994 -0.000002390 36 1 -0.000000122 0.000001470 -0.000002700 37 1 0.000000110 0.000000668 -0.000004033 38 1 -0.000000421 0.000001545 0.000001884 39 1 -0.000000641 0.000002911 0.000000830 40 1 0.000000314 -0.000001602 0.000000065 41 1 -0.000000768 0.000003487 0.000000982 42 1 0.000000412 -0.000003134 0.000003422 43 1 0.000000912 -0.000003730 -0.000002024 44 1 -0.000000573 0.000001013 0.000006220 45 1 0.000000644 -0.000002348 -0.000002414 46 1 -0.000000307 0.000001937 -0.000000742 47 1 0.000000379 -0.000000958 -0.000002160 48 1 -0.000000625 0.000003371 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000045 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= -1.96D-11 DEPred=-3.19D-12 R= 6.13D+00 Trust test= 6.13D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.51590066D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 -0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00344 A46 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 -0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10964 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08684 A76 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A81 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 0.00001 0.00001 3.12661 D5 -2.90006 0.00000 0.00000 0.00001 0.00001 -2.90006 D6 -0.82120 -0.00000 0.00000 0.00001 0.00001 -0.82119 D7 1.30089 -0.00000 0.00000 0.00001 0.00001 1.30090 D8 3.02895 -0.00000 0.00000 -0.00001 -0.00001 3.02894 D9 0.01403 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01990 -0.00000 0.00000 -0.00001 -0.00001 -1.01991 D11 1.05744 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0.00000 0.00000 3.13961 D30 -0.92874 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D31 1.22457 -0.00000 0.00000 -0.00000 -0.00000 1.22457 D32 -3.00910 -0.00000 0.00000 -0.00000 -0.00000 -3.00910 D33 -2.99482 -0.00000 0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84151 -0.00000 0.00000 -0.00000 -0.00000 -0.84151 D35 1.20801 -0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16520 0.00000 0.00000 0.00000 0.00000 1.16520 D37 -2.96467 0.00000 0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91516 0.00000 0.00000 -0.00000 -0.00000 -0.91516 D39 1.29056 0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 -0.00000 -0.00000 -2.90114 D42 -2.94488 0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 -0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 -0.00000 0.00000 -0.00000 -0.00000 -0.85339 D45 -0.83209 0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 -0.00000 -0.00000 -2.91252 D47 1.25941 0.00000 0.00000 -0.00000 -0.00000 1.25940 D48 -3.04263 0.00000 0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 -0.00000 0.00000 -0.00001 -0.00001 0.10021 D50 1.18224 -0.00000 0.00000 -0.00001 -0.00001 1.18224 D51 -1.95810 -0.00000 0.00000 -0.00001 -0.00001 -1.95811 D52 -0.93657 0.00000 0.00000 -0.00001 -0.00001 -0.93657 D53 2.20628 -0.00000 0.00000 -0.00001 -0.00001 2.20627 D54 1.10613 -0.00000 0.00000 0.00000 0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D56 -3.08735 -0.00000 0.00000 0.00000 0.00000 -3.08735 D57 -1.06299 0.00000 0.00000 0.00000 0.00000 -1.06298 D58 3.11906 0.00000 0.00000 0.00000 0.00000 3.11906 D59 1.02673 0.00000 0.00000 0.00000 0.00000 1.02673 D60 -3.12884 -0.00000 0.00000 0.00000 0.00000 -3.12884 D61 1.05320 -0.00000 0.00000 0.00000 0.00000 1.05321 D62 -1.03913 -0.00000 0.00000 0.00000 0.00000 -1.03913 D63 1.86190 -0.00000 0.00000 -0.00000 -0.00000 1.86190 D64 -1.28299 -0.00000 0.00000 0.00000 0.00000 -1.28299 D65 -2.25667 -0.00000 0.00000 -0.00000 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D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 0.00000 0.00000 -0.00001 -0.00001 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95712 -0.00000 0.00000 -0.00008 -0.00008 -2.95720 D90 0.18454 -0.00000 0.00000 -0.00008 -0.00008 0.18446 D91 0.19263 -0.00000 0.00000 -0.00008 -0.00008 0.19255 D92 -2.94889 -0.00000 0.00000 -0.00008 -0.00008 -2.94897 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 -0.00000 0.00000 -0.00001 -0.00001 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00001 0.00001 3.12437 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.453096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550708 2.613043 2 9 0 -3.555460 -0.924323 1.740441 3 9 0 -6.938797 -0.986679 -1.491151 4 8 0 -0.783500 0.306830 -1.221854 5 7 0 -2.203789 2.004639 0.784512 6 7 0 1.569207 -1.036963 0.238662 7 7 0 -1.994660 2.742614 -0.325266 8 7 0 -3.829743 3.466269 0.764830 9 7 0 8.696820 0.780390 -1.731161 10 6 0 -1.506663 -0.179496 -0.116709 11 6 0 -0.867565 -1.537871 0.290939 12 6 0 -1.387742 0.834049 1.046924 13 6 0 -2.976275 -0.397506 -0.489789 14 6 0 -0.783451 -2.491117 -0.903826 15 6 0 0.498722 -1.349549 0.899585 16 6 0 -3.934628 -0.764343 0.453189 17 6 0 -3.420324 -0.237555 -1.803040 18 6 0 2.669099 -0.932665 1.066646 19 6 0 -5.270063 -0.968432 0.152975 20 6 0 -4.752096 -0.433324 -2.158064 21 6 0 -3.306629 2.438553 1.412945 22 6 0 2.416190 -1.173743 2.389659 23 6 0 -5.651862 -0.795494 -1.168844 24 6 0 3.973885 -0.574168 0.479462 25 6 0 -2.993498 3.608021 -0.292549 26 6 0 5.158051 -0.666273 1.223162 27 6 0 4.034272 -0.132130 -0.848452 28 6 0 6.375304 -0.316744 0.660608 29 6 0 5.247082 0.218406 -1.422379 30 6 0 6.420960 0.127774 -0.666399 31 6 0 7.681619 0.489257 -1.256109 32 1 0 -1.519496 -1.969454 1.057592 33 1 0 -0.343411 1.144260 1.131763 34 1 0 -1.718796 0.407333 1.993577 35 1 0 -0.125089 -2.073218 -1.666113 36 1 0 -1.773495 -2.650955 -1.336824 37 1 0 -0.383530 -3.455375 -0.583246 38 1 0 -1.026482 1.241712 -1.341693 39 1 0 -2.695107 0.039312 -2.559133 40 1 0 -5.980300 -1.248913 0.920496 41 1 0 -5.093698 -0.310170 -3.178588 42 1 0 -3.674699 1.985476 2.323004 43 1 0 3.095480 -1.143404 3.228632 44 1 0 -3.115051 4.364814 -1.054112 45 1 0 5.135312 -1.024724 2.246464 46 1 0 3.117418 -0.065048 -1.421988 47 1 0 7.289504 -0.391215 1.238504 48 1 0 5.290758 0.562667 -2.449547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445009 0.000000 3 F 8.740728 4.679107 0.000000 4 O 4.531283 4.239657 6.295503 0.000000 5 N 4.975450 3.364466 6.045405 2.987521 0.000000 6 N 2.561246 5.341370 8.682218 3.078006 4.876966 7 N 5.885777 4.488838 6.301699 2.864231 1.349055 8 N 7.044971 4.506034 5.880851 4.817526 2.186429 9 N 9.345264 12.848207 15.736984 9.505795 11.253919 10 C 3.802580 2.863799 5.661158 1.407417 2.463459 11 C 2.834463 3.114847 6.351340 2.387160 3.818179 12 C 3.569762 2.876080 6.369543 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416665 2.826814 14 C 3.953256 4.138965 6.363692 2.815963 5.007961 15 C 1.744572 4.162240 7.820740 2.981307 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282201 17 C 6.219565 3.611948 3.610832 2.754446 3.633568 18 C 2.535023 6.260927 9.942681 4.323658 5.696701 19 C 6.536533 2.337062 2.342681 4.862683 4.317409 20 C 7.373676 4.107476 2.352156 4.144161 4.593069 21 C 5.820148 3.387935 5.775693 4.225233 1.341441 22 C 1.715290 6.012013 10.129732 5.047093 5.832909 23 C 7.480437 3.588236 1.340386 4.991881 4.852376 24 C 3.981071 7.642232 11.096851 5.128679 6.701266 25 C 7.009085 4.999099 6.173597 4.079897 2.086751 26 C 4.698521 8.732665 12.401770 6.498236 7.843653 27 C 4.972876 8.058161 11.025042 4.852118 6.793068 28 C 6.073787 10.007760 13.503488 7.428391 8.888477 29 C 6.290305 9.423057 12.245513 6.034563 7.973486 30 C 6.755981 10.316430 13.431505 7.228059 8.945058 31 C 8.189682 11.715352 14.696605 8.467155 10.206950 32 H 2.789428 2.388249 6.068835 3.304396 4.041813 33 H 3.266456 3.868692 7.410782 2.536628 2.078904 34 H 3.217336 2.282700 6.429231 3.350206 2.061176 35 H 4.400421 4.969106 6.902014 2.509084 5.191867 36 H 4.818663 3.953001 5.428994 3.121186 5.134178 37 H 3.891873 4.676204 7.063305 3.836923 5.915730 38 H 5.159579 4.537289 6.320090 0.973348 2.547324 39 H 6.418896 4.489447 4.494680 2.348217 3.909459 40 H 6.953988 2.580216 2.608357 5.832386 4.986594 41 H 8.325989 5.190396 2.590270 4.773604 5.423659 42 H 5.677665 2.969937 5.834022 4.872668 2.128591 43 H 2.451436 6.818923 11.089979 6.079186 6.630698 44 H 7.964954 5.998204 6.591700 4.683108 3.127516 45 H 4.424200 8.706070 12.639435 6.988176 8.073212 46 H 4.904732 7.434151 10.098596 3.923711 6.121070 47 H 6.774716 10.869654 14.500005 8.468414 9.801472 48 H 7.116444 9.900642 12.364507 6.202363 8.288949 6 7 8 9 10 6 N 0.000000 7 N 5.225358 0.000000 8 N 7.050150 2.253778 0.000000 9 N 7.614844 10.960593 13.052153 0.000000 10 C 3.212867 2.969909 4.411962 10.374917 0.000000 11 C 2.488272 4.469071 5.834422 10.046924 1.555573 12 C 3.591312 2.427730 3.601600 10.460355 1.547726 13 C 4.647682 3.294084 4.151052 11.797864 1.531821 14 C 2.992464 5.403119 6.895996 10.062941 2.546799 15 C 1.296329 4.946009 6.476563 8.869402 2.534452 16 C 5.514757 4.082673 4.243371 12.911664 2.561610 17 C 5.450048 3.619080 4.525471 12.160040 2.551310 18 C 1.380651 6.098831 7.853449 6.862630 4.405063 19 C 6.840150 4.972810 4.702707 14.201485 3.854650 20 C 6.787307 4.587939 4.959926 13.510318 3.842446 21 C 6.101798 2.198885 1.322838 12.518694 3.526174 22 C 2.315789 6.493402 7.948677 7.761836 4.760167 23 C 7.360925 5.157999 5.022134 14.445909 4.320777 24 C 2.460618 6.875475 8.792223 5.387745 5.526988 25 C 6.532713 1.321998 1.355525 12.113160 4.072699 26 C 3.739847 8.073377 9.902950 4.831536 6.815470 27 C 2.842021 6.699694 8.797380 4.832311 5.589244 28 C 4.878046 8.965931 10.884165 3.509088 7.921393 29 C 4.226319 7.747135 9.885406 3.508827 6.890295 30 C 5.071021 8.819094 10.875241 2.595990 7.952596 31 C 6.474973 9.978700 12.060608 1.158044 9.282780 32 H 3.328704 4.933727 5.913547 10.941293 2.140817 33 H 3.035371 2.721082 4.204863 9.489706 2.159668 34 H 3.997084 3.302525 3.914461 11.067877 2.200608 35 H 2.751841 5.337172 7.093650 9.272184 2.809909 36 H 4.032466 5.492062 6.787159 11.025295 2.769114 37 H 3.215187 6.409162 7.848748 10.085245 3.494348 38 H 3.798353 2.055042 4.152633 9.742027 1.936748 39 H 5.212523 3.576119 4.907154 11.445993 2.725016 40 H 7.583196 5.776637 5.184791 15.052149 4.715175 41 H 7.523305 5.202400 5.604428 13.909089 4.717944 42 H 6.401419 3.226317 2.155155 13.074516 3.916590 43 H 3.358685 7.323992 8.676297 7.724994 5.770628 44 H 7.265861 2.101910 2.150981 12.362313 4.910844 45 H 4.092496 8.464226 10.135900 5.635980 7.100340 46 H 2.469683 5.934568 8.094159 5.651556 4.806139 47 H 5.842814 9.922800 11.778888 3.488854 8.902471 48 H 4.861608 7.895698 10.096864 3.487798 7.224810 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521235 2.530148 0.000000 14 C 1.530758 3.902221 3.059920 0.000000 15 C 1.507532 2.889387 3.861651 2.489867 0.000000 16 C 3.167261 3.064964 1.393635 3.840984 4.494032 17 C 3.548542 3.660876 1.395490 3.583327 4.888725 18 C 3.670966 4.424888 5.880402 4.269852 2.216357 19 C 4.441315 4.372699 2.449605 4.854388 5.829370 20 C 4.723052 4.816332 2.436794 4.643034 6.144898 21 C 4.797903 2.527950 3.431146 6.002958 5.393881 22 C 3.914111 4.506004 6.162179 4.777052 2.434731 23 C 5.056836 5.074224 2.788956 5.162054 6.512684 24 C 4.940031 5.572445 7.019642 5.312290 3.585315 25 C 5.598236 3.473839 4.010417 6.515938 6.180152 26 C 6.159284 6.717845 8.317073 6.569291 4.720267 27 C 5.225162 5.824448 7.024730 5.364544 4.127694 28 C 7.354384 7.857383 9.422418 7.643502 5.971434 29 C 6.588541 7.106150 8.298956 6.631571 5.513341 30 C 7.537471 8.025592 9.413561 7.669322 6.301404 31 C 8.921388 9.363555 10.722141 8.981322 7.721544 32 H 1.095004 2.806618 2.643410 2.158948 2.117180 33 H 2.859291 1.092729 3.455205 4.189657 2.642381 34 H 2.721651 1.089879 2.897607 4.203669 3.033288 35 H 2.160537 4.172178 3.510130 1.090486 2.737817 36 H 2.170088 4.239848 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010190 1.092017 2.722436 38 H 3.227511 2.449936 2.685977 3.766272 3.750228 39 H 3.735014 3.917200 2.133553 3.577365 4.908381 40 H 5.159447 5.044432 3.426071 5.646101 6.479836 41 H 5.604022 5.735703 3.423558 5.339410 6.999069 42 H 4.941989 2.860827 3.752093 6.229898 5.528648 43 H 4.948876 5.363717 7.158857 5.825775 3.494297 44 H 6.457712 4.456932 4.797646 7.243116 7.037772 45 H 6.334187 6.887973 8.583608 6.863409 4.839170 46 H 4.580766 5.215397 6.173541 4.622886 3.727897 47 H 8.291591 8.765420 10.410248 8.612304 6.866440 48 H 7.060274 7.543297 8.550229 6.972149 6.151168 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402067 4.185336 6.869815 4.129182 4.805118 22 C 6.652099 7.247073 1.368374 8.007708 8.521404 23 C 2.362383 2.386055 8.617112 1.386681 1.385389 24 C 7.910843 7.745803 1.475050 9.258111 9.116969 25 C 4.534250 4.153579 7.384459 5.130805 4.785947 26 C 9.125749 9.106603 2.508056 10.487238 10.473680 27 C 8.099218 7.516206 2.484381 9.395366 8.888535 28 C 10.321728 10.100999 3.778913 11.674629 11.479440 29 C 9.422704 8.687735 3.763801 10.700498 10.047365 30 C 10.454068 9.913440 4.266665 11.770856 11.286145 31 C 11.808066 11.139145 5.704595 13.109403 12.500478 32 H 2.765946 3.846536 4.315014 3.985866 4.811428 33 H 4.123114 4.471003 3.659655 5.449164 5.722607 34 H 2.942029 4.210152 4.680643 4.229899 5.209965 35 H 4.551613 3.774518 4.071402 5.567800 4.933606 36 H 3.381412 2.958700 5.335338 4.156486 3.803207 37 H 4.574510 4.589595 4.290076 5.532189 5.540506 38 H 3.962723 2.851588 4.917858 5.012659 4.165623 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413386 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335457 4.693698 7.094910 3.997471 5.204934 43 H 7.567641 8.282149 2.213684 8.914740 9.544902 44 H 5.408504 4.672888 8.125102 5.877469 5.188521 45 H 9.249186 9.498264 2.735444 10.614032 10.840224 46 H 7.330529 6.551109 2.673396 8.581750 7.912438 47 H 11.257757 11.134407 4.655196 12.619599 12.511538 48 H 9.761895 8.771619 4.633867 10.984003 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756554 8.826068 0.000000 24 C 7.934341 2.536682 9.768363 0.000000 25 C 2.091511 7.702223 5.217828 8.162790 0.000000 26 C 9.018136 3.022589 11.072155 1.401365 9.328168 27 C 8.100072 3.766764 9.714108 1.400857 7.980433 28 C 10.094430 4.404390 12.174926 2.421961 10.202291 29 C 9.280845 4.948097 10.948938 2.422024 8.981824 30 C 10.212216 5.203039 12.118494 2.791755 10.044098 31 C 11.474546 6.616792 13.395519 4.229701 11.163031 32 H 4.769764 4.230506 4.838559 5.697218 5.924845 33 H 3.245754 3.817178 6.102056 4.692286 3.888668 34 H 2.642765 4.444636 5.188131 5.971809 4.134688 35 H 6.321304 4.869953 5.694303 4.863356 6.510832 36 H 5.984549 5.798473 4.302637 6.375290 6.461710 37 H 6.875149 4.677867 5.930701 5.330831 7.535781 38 H 3.770880 5.622224 5.057097 5.622961 3.251042 39 H 4.680569 7.217161 3.372270 7.354242 4.238175 40 H 4.581313 8.524384 2.163054 9.986771 5.829431 41 H 5.641921 9.388799 2.141532 9.781211 5.300215 42 H 1.081185 6.861781 4.882209 8.273528 3.152428 43 H 7.557390 1.079922 9.796675 2.941694 8.488251 44 H 3.135850 8.551597 5.751291 8.774874 1.080504 45 H 9.162719 2.726964 11.317243 2.161992 9.694661 46 H 7.454747 4.031076 8.803289 2.146683 7.218751 47 H 10.968868 5.068204 13.169576 3.406310 11.139037 48 H 9.610040 5.890346 11.100709 3.406705 9.086018 26 27 28 29 30 26 C 0.000000 27 C 2.416562 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407466 2.407690 1.400225 1.399182 0.000000 31 C 3.721617 3.722291 2.455586 2.455195 1.437947 32 H 6.805537 6.152487 8.075699 7.531504 8.391743 33 H 5.792450 4.971372 6.891855 6.215663 7.072719 34 H 7.002656 6.439405 8.235020 7.760664 8.567920 35 H 6.183767 4.662260 7.124180 5.845610 6.978148 36 H 7.651067 6.349263 8.708686 7.584790 8.678703 37 H 6.461526 5.534551 7.555132 6.775293 7.690705 38 H 6.961849 5.267063 7.824604 6.356985 7.560507 39 H 8.745039 6.945528 9.631504 8.025126 9.310905 40 H 11.157685 10.230739 12.393443 11.562706 12.577946 41 H 11.162463 9.422370 12.094523 10.502161 11.793652 42 H 9.287567 8.600617 10.443483 9.836087 10.691581 43 H 2.916121 4.304256 4.246806 5.302435 5.276929 44 H 9.946961 8.448528 10.720266 9.340963 10.442142 45 H 1.084505 3.404044 2.133953 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398338 3.329248 0.000000 34 H 9.946606 2.562207 1.782545 0.000000 35 H 8.226729 3.061651 4.269419 4.699614 0.000000 36 H 9.963264 2.502437 4.747918 4.521912 1.777485 37 H 9.003305 2.488117 4.909125 4.831507 1.774753 38 H 8.740969 4.038715 2.567891 3.507067 3.450583 39 H 10.467893 4.300919 4.513767 4.670738 3.444599 40 H 13.942987 4.520702 6.127513 4.696282 6.453954 41 H 12.943869 5.785617 6.577212 6.217400 5.484797 42 H 12.000612 4.678422 3.636506 2.534682 6.707144 43 H 6.619000 5.166602 4.632088 5.206477 5.932550 44 H 11.472961 6.864986 4.778284 5.186482 7.124793 45 H 4.587356 6.825862 5.996954 7.006678 6.639233 46 H 4.600729 5.592499 4.467819 5.939545 3.821805 47 H 2.674337 8.951092 7.786558 9.075091 8.138926 48 H 2.673182 8.067913 6.701336 8.300562 6.073966 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801172 0.000000 39 H 3.095310 4.632532 2.390029 0.000000 40 H 4.975784 6.201092 5.988408 4.955787 0.000000 41 H 4.460394 6.230072 4.724910 2.501819 4.297650 42 H 6.205272 6.991490 4.582165 5.346252 4.212373 43 H 6.842735 5.655010 6.600547 8.272118 9.365276 44 H 7.148476 8.296883 3.768101 4.599066 6.604745 45 H 7.950861 6.661301 7.481932 9.248859 11.196663 46 H 5.533100 4.945143 4.345799 5.923634 9.468750 47 H 9.688999 8.460691 8.858865 10.691112 13.301296 48 H 7.840229 7.198978 6.449493 8.003747 11.902763 41 42 43 44 45 41 H 0.000000 42 H 6.127892 0.000000 43 H 10.431174 7.513014 0.000000 44 H 5.503082 4.168857 9.340935 0.000000 45 H 11.600621 9.310395 2.267080 10.392757 0.000000 46 H 8.400485 8.022622 4.774055 7.655238 4.295394 47 H 13.147660 11.271138 4.702790 11.667505 2.461272 48 H 10.446544 10.255781 6.322313 9.330659 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484615 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617401 0.0598222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6734864375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2229 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 866. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1447 732. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000848 -0.000003258 -0.000001827 2 9 0.000000454 -0.000002402 -0.000000125 3 9 -0.000000224 0.000001250 0.000000610 4 8 -0.000000380 0.000001354 0.000000706 5 7 0.000000246 -0.000001025 0.000003164 6 7 0.000000219 -0.000000282 -0.000001687 7 7 -0.000000692 -0.000000042 0.000003869 8 7 -0.000000310 -0.000001290 0.000005133 9 7 -0.000000335 0.000002752 -0.000001140 10 6 0.000000047 -0.000000009 0.000000210 11 6 0.000000166 -0.000000636 -0.000001639 12 6 0.000000125 -0.000001330 0.000001565 13 6 0.000000010 0.000000309 0.000000441 14 6 -0.000000070 0.000001076 -0.000002734 15 6 0.000000232 -0.000000910 -0.000001683 16 6 0.000000169 -0.000000927 0.000000080 17 6 -0.000000498 0.000001960 0.000000620 18 6 0.000000376 -0.000001218 -0.000001595 19 6 0.000000112 -0.000000605 0.000000244 20 6 -0.000000424 0.000002277 0.000000777 21 6 0.000000264 -0.000002022 0.000003943 22 6 0.000000609 -0.000002594 -0.000001976 23 6 -0.000000315 0.000001005 0.000000538 24 6 0.000000124 -0.000000292 -0.000001544 25 6 -0.000000026 0.000000458 0.000005394 26 6 0.000000327 -0.000001168 -0.000001921 27 6 -0.000000193 0.000001340 -0.000001023 28 6 0.000000345 -0.000000263 -0.000002053 29 6 -0.000000242 0.000002171 -0.000000917 30 6 -0.000000081 0.000001263 -0.000001278 31 6 -0.000000745 0.000002022 -0.000001049 32 1 0.000000436 -0.000001403 -0.000002003 33 1 0.000000145 -0.000001414 0.000001574 34 1 0.000000482 -0.000002601 0.000001064 35 1 -0.000000250 0.000002015 -0.000002408 36 1 -0.000000145 0.000001486 -0.000002692 37 1 0.000000124 0.000000657 -0.000004005 38 1 -0.000000420 0.000001536 0.000001862 39 1 -0.000000641 0.000002866 0.000000790 40 1 0.000000318 -0.000001597 0.000000037 41 1 -0.000000768 0.000003456 0.000000990 42 1 0.000000453 -0.000003158 0.000003468 43 1 0.000000866 -0.000003735 -0.000002086 44 1 -0.000000604 0.000001037 0.000006180 45 1 0.000000614 -0.000002426 -0.000002457 46 1 -0.000000391 0.000001967 -0.000000735 47 1 0.000000293 -0.000001019 -0.000002216 48 1 -0.000000652 0.000003368 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000065 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= 2.00D-11 DEPred=-2.45D-11 R=-8.16D-01 Trust test=-8.16D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-7.89394911D-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: 0.40344 0.59656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 0.00000 -0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 0.00000 -0.00000 0.00000 1.89556 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0.00000 0.00000 1.92505 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 -0.00000 1.92125 A58 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25225 -0.00000 -0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 -0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10571 -0.00000 -0.00000 0.00000 -0.00000 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D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.422566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550692 2.613048 2 9 0 -3.555463 -0.924309 1.740444 3 9 0 -6.938794 -0.986703 -1.491154 4 8 0 -0.783502 0.306829 -1.221857 5 7 0 -2.203794 2.004645 0.784505 6 7 0 1.569208 -1.036960 0.238664 7 7 0 -1.994673 2.742611 -0.325280 8 7 0 -3.829744 3.466279 0.764829 9 7 0 8.696825 0.780378 -1.731159 10 6 0 -1.506664 -0.179493 -0.116710 11 6 0 -0.867564 -1.537866 0.290943 12 6 0 -1.387745 0.834056 1.046919 13 6 0 -2.976275 -0.397509 -0.489790 14 6 0 -0.783449 -2.491117 -0.903819 15 6 0 0.498722 -1.349541 0.899589 16 6 0 -3.934629 -0.764341 0.453190 17 6 0 -3.420323 -0.237570 -1.803042 18 6 0 2.669100 -0.932658 1.066648 19 6 0 -5.270063 -0.968435 0.152975 20 6 0 -4.752093 -0.433346 -2.158067 21 6 0 -3.306627 2.438566 1.412946 22 6 0 2.416191 -1.173729 2.389662 23 6 0 -5.651860 -0.795510 -1.168846 24 6 0 3.973886 -0.574166 0.479463 25 6 0 -2.993507 3.608023 -0.292557 26 6 0 5.158058 -0.666321 1.223148 27 6 0 4.034267 -0.132081 -0.848435 28 6 0 6.375312 -0.316795 0.660594 29 6 0 5.247078 0.218453 -1.422362 30 6 0 6.420962 0.127771 -0.666398 31 6 0 7.681623 0.489250 -1.256108 32 1 0 -1.519495 -1.969447 1.057598 33 1 0 -0.343414 1.144270 1.131755 34 1 0 -1.718796 0.407343 1.993575 35 1 0 -0.125088 -2.073220 -1.666107 36 1 0 -1.773493 -2.650958 -1.336815 37 1 0 -0.383526 -3.455372 -0.583235 38 1 0 -1.026488 1.241710 -1.341701 39 1 0 -2.695106 0.039292 -2.559137 40 1 0 -5.980300 -1.248913 0.920498 41 1 0 -5.093694 -0.310202 -3.178593 42 1 0 -3.674689 1.985494 2.323010 43 1 0 3.095481 -1.143383 3.228635 44 1 0 -3.115065 4.364812 -1.054124 45 1 0 5.135322 -1.024813 2.246435 46 1 0 3.117409 -0.064960 -1.421959 47 1 0 7.289517 -0.391306 1.238477 48 1 0 5.290751 0.562751 -2.449517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531284 4.239657 6.295503 0.000000 5 N 4.975450 3.364461 6.045411 2.987523 0.000000 6 N 2.561246 5.341374 8.682216 3.078008 4.876971 7 N 5.885780 4.488829 6.301696 2.864231 1.349055 8 N 7.044969 4.506031 5.880875 4.817534 2.186429 9 N 9.345263 12.848211 15.736987 9.505800 11.253928 10 C 3.802580 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114851 6.351337 2.387160 3.818180 12 C 3.569762 2.876078 6.369546 2.406330 1.450888 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953256 4.138969 6.363685 2.815963 5.007962 15 C 1.744572 4.162243 7.820738 2.981307 4.308990 16 C 5.225164 1.351436 3.585376 3.725961 3.282200 17 C 6.219563 3.611948 3.610832 2.754446 3.633575 18 C 2.535022 6.260930 9.942680 4.323661 5.696705 19 C 6.536533 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593077 21 C 5.820145 3.387935 5.775716 4.225239 1.341441 22 C 1.715290 6.012016 10.129731 5.047094 5.832911 23 C 7.480436 3.588236 1.340386 4.991880 4.852381 24 C 3.981070 7.642236 11.096851 5.128683 6.701272 25 C 7.009086 4.999092 6.173607 4.079902 2.086752 26 C 4.698521 8.732674 12.401770 6.498247 7.843682 27 C 4.972874 8.058159 11.025041 4.852112 6.793048 28 C 6.073787 10.007769 13.503489 7.428402 8.888504 29 C 6.290303 9.423055 12.245514 6.034560 7.973471 30 C 6.755980 10.316434 13.431506 7.228064 8.945066 31 C 8.189681 11.715356 14.696607 8.467160 10.206958 32 H 2.789428 2.388254 6.068832 3.304396 4.041813 33 H 3.266458 3.868691 7.410784 2.536627 2.078904 34 H 3.217334 2.282700 6.429236 3.350206 2.061176 35 H 4.400422 4.969110 6.902008 2.509083 5.191868 36 H 4.818663 3.953006 5.428987 3.121186 5.134179 37 H 3.891874 4.676210 7.063299 3.836923 5.915731 38 H 5.159581 4.537286 6.320088 0.973348 2.547327 39 H 6.418893 4.489447 4.494679 2.348217 3.909468 40 H 6.953989 2.580216 2.608357 5.832385 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423668 42 H 5.677658 2.969942 5.834054 4.872675 2.128590 43 H 2.451437 6.818926 11.089978 6.079186 6.630699 44 H 7.964956 5.998197 6.591707 4.683112 3.127517 45 H 4.424200 8.706082 12.639434 6.988191 8.073258 46 H 4.904730 7.434143 10.098594 3.923694 6.121025 47 H 6.774717 10.869666 14.500007 8.468428 9.801512 48 H 7.116442 9.900637 12.364507 6.202354 8.288918 6 7 8 9 10 6 N 0.000000 7 N 5.225365 0.000000 8 N 7.050155 2.253778 0.000000 9 N 7.614844 10.960611 13.052163 0.000000 10 C 3.212869 2.969907 4.411968 10.374921 0.000000 11 C 2.488272 4.469071 5.834427 10.046925 1.555573 12 C 3.591315 2.427730 3.601601 10.460361 1.547726 13 C 4.647683 3.294079 4.151064 11.797868 1.531821 14 C 2.992463 5.403118 6.896003 10.062940 2.546799 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514758 4.082665 4.243379 12.911668 2.561610 17 C 5.450046 3.619080 4.525493 12.160044 2.551310 18 C 1.380652 6.098840 7.853452 6.862630 4.405065 19 C 6.840150 4.972803 4.702720 14.201488 3.854650 20 C 6.787305 4.587939 4.959953 13.510321 3.842446 21 C 6.101801 2.198885 1.322838 12.518700 3.526180 22 C 2.315789 6.493409 7.948676 7.761834 4.760168 23 C 7.360924 5.157996 5.022156 14.445912 4.320777 24 C 2.460618 6.875487 8.792228 5.387744 5.526991 25 C 6.532720 1.321998 1.355525 12.113176 4.072703 26 C 3.739844 8.073415 9.902981 4.831536 6.815479 27 C 2.842026 6.699677 8.797357 4.832310 5.589239 28 C 4.878043 8.965968 10.884194 3.509087 7.921402 29 C 4.226322 7.747124 9.885387 3.508827 6.890292 30 C 5.071021 8.819108 10.875248 2.595990 7.952599 31 C 6.474973 9.978717 12.060616 1.158044 9.282783 32 H 3.328704 4.933725 5.913551 10.941293 2.140817 33 H 3.035374 2.721085 4.204861 9.489712 2.159668 34 H 3.997085 3.302526 3.914461 11.067880 2.200609 35 H 2.751840 5.337171 7.093657 9.272184 2.809908 36 H 4.032465 5.492060 6.787169 11.025295 2.769114 37 H 3.215183 6.409160 7.848755 10.085240 3.494348 38 H 3.798358 2.055043 4.152640 9.742039 1.936748 39 H 5.212521 3.576124 4.907178 11.445996 2.725016 40 H 7.583198 5.776629 5.184800 15.052153 4.715175 41 H 7.523302 5.202403 5.604459 13.909092 4.717944 42 H 6.401420 3.226317 2.155155 13.074516 3.916598 43 H 3.358685 7.323997 8.676293 7.724990 5.770629 44 H 7.265868 2.101910 2.150981 12.362333 4.910846 45 H 4.092489 8.464281 10.135950 5.635981 7.100352 46 H 2.469692 5.934521 8.094110 5.651556 4.806126 47 H 5.842811 9.922851 11.778933 3.488853 8.902483 48 H 4.861613 7.895669 10.096827 3.487799 7.224803 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494033 17 C 3.548538 3.660879 1.395490 3.583320 4.888723 18 C 3.670965 4.424891 5.880403 4.269851 2.216357 19 C 4.441315 4.372700 2.449605 4.854387 5.829370 20 C 4.723048 4.816336 2.436794 4.643027 6.144895 21 C 4.797908 2.527950 3.431159 6.002965 5.393882 22 C 3.914111 4.506006 6.162179 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162049 6.512683 24 C 4.940031 5.572449 7.019644 5.312289 3.585315 25 C 5.598239 3.473840 4.010422 6.515942 6.180155 26 C 6.159280 6.717867 8.317079 6.569275 4.720264 27 C 5.225167 5.824432 7.024727 5.364560 4.127696 28 C 7.354381 7.857402 9.422425 7.643489 5.971432 29 C 6.588545 7.106138 8.298954 6.631584 5.513343 30 C 7.537471 8.025597 9.413564 7.669321 6.301404 31 C 8.921388 9.363560 10.722144 8.981321 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642382 34 H 2.721652 1.089879 2.897609 4.203669 3.033287 35 H 2.160537 4.172178 3.510128 1.090486 2.737818 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697346 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750230 39 H 3.735009 3.917204 2.133553 3.577356 4.908378 40 H 5.159447 5.044433 3.426071 5.646101 6.479837 41 H 5.604018 5.735707 3.423558 5.339400 6.999065 42 H 4.941995 2.860827 3.752110 6.229907 5.528648 43 H 4.948876 5.363717 7.158857 5.825775 3.494297 44 H 6.457714 4.456933 4.797649 7.243119 7.037775 45 H 6.334179 6.888007 8.583615 6.863381 4.839164 46 H 4.580775 5.215362 6.173533 4.622921 3.727902 47 H 8.291586 8.765448 10.410256 8.612283 6.866437 48 H 7.060281 7.543274 8.550225 6.972173 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767521 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402077 4.185356 6.869817 4.129196 4.805142 22 C 6.652100 7.247072 1.368373 8.007709 8.521403 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910845 7.745803 1.475049 9.258112 9.116969 25 C 4.534249 4.153592 7.384467 5.130807 4.785961 26 C 9.125755 9.106607 2.508056 10.487242 10.473681 27 C 8.099215 7.516204 2.484381 9.395364 8.888534 28 C 10.321735 10.101003 3.778912 11.674634 11.479442 29 C 9.422702 8.687734 3.763801 10.700497 10.047365 30 C 10.454071 9.913442 4.266665 11.770858 11.286146 31 C 11.808069 11.139148 5.704595 13.109406 12.500481 32 H 2.765947 3.846532 4.315013 3.985866 4.811424 33 H 4.123114 4.471005 3.659660 5.449165 5.722609 34 H 2.942031 4.210156 4.680644 4.229902 5.209970 35 H 4.551613 3.774511 4.071402 5.567798 4.933598 36 H 3.381413 2.958692 5.335337 4.156484 3.803198 37 H 4.574512 4.589588 4.290072 5.532188 5.540498 38 H 3.962721 2.851587 4.917865 5.012656 4.165621 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153591 3.872204 8.656413 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335475 4.693722 7.094908 3.997496 5.204964 43 H 7.567642 8.282148 2.213684 8.914741 9.544901 44 H 5.408501 4.672898 8.125111 5.877468 5.188533 45 H 9.249194 9.498268 2.735442 10.614037 10.840224 46 H 7.330522 6.551103 2.673395 8.581746 7.912435 47 H 11.257766 11.134413 4.655195 12.619605 12.511541 48 H 9.761891 8.771617 4.633867 10.984001 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756576 8.826068 0.000000 24 C 7.934344 2.536681 9.768363 0.000000 25 C 2.091511 7.702226 5.217837 8.162799 0.000000 26 C 9.018162 3.022591 11.072157 1.401365 9.328205 27 C 8.100049 3.766760 9.714107 1.400857 7.980413 28 C 10.094453 4.404391 12.174929 2.421961 10.202327 29 C 9.280826 4.948093 10.948938 2.422024 8.981809 30 C 10.212220 5.203037 12.118496 2.791754 10.044110 31 C 11.474550 6.616790 13.395521 4.229700 11.163045 32 H 4.769768 4.230506 4.838556 5.697218 5.924847 33 H 3.245751 3.817181 6.102058 4.692291 3.888668 34 H 2.642764 4.444636 5.188136 5.971811 4.134688 35 H 6.321310 4.869953 5.694297 4.863356 6.510836 36 H 5.984558 5.798473 4.302631 6.375289 6.461715 37 H 6.875155 4.677865 5.930696 5.330827 7.535785 38 H 3.770886 5.622229 5.057095 5.622970 3.251047 39 H 4.680589 7.217159 3.372270 7.354242 4.238192 40 H 4.581324 8.524386 2.163054 9.986772 5.829430 41 H 5.641947 9.388797 2.141532 9.781210 5.300234 42 H 1.081185 6.861775 4.882238 8.273526 3.152428 43 H 7.557385 1.079922 9.796674 2.941692 8.488253 44 H 3.135850 8.551602 5.751296 8.774886 1.080504 45 H 9.162762 2.726970 11.317245 2.161992 9.694716 46 H 7.454700 4.031070 8.803286 2.146683 7.218701 47 H 10.968905 5.068207 13.169580 3.406310 11.139088 48 H 9.610006 5.890341 11.100709 3.406705 9.085983 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805532 6.152492 8.075695 7.531508 8.391742 33 H 5.792478 4.971350 6.891879 6.215646 7.072723 34 H 7.002674 6.439390 8.235035 7.760651 8.567921 35 H 6.183753 4.662279 7.124168 5.845626 6.978148 36 H 7.651052 6.349279 8.708674 7.584805 8.678703 37 H 6.461500 5.534573 7.555109 6.775310 7.690701 38 H 6.961871 5.267054 7.824626 6.356980 7.560517 39 H 8.745042 6.945526 9.631508 8.025125 9.310907 40 H 11.157690 10.230738 12.393448 11.562706 12.577949 41 H 11.162462 9.422369 12.094524 10.502161 11.793653 42 H 9.287586 8.600593 10.443500 9.836065 10.691579 43 H 2.916126 4.304248 4.246808 5.302428 5.276925 44 H 9.947002 8.448509 10.720306 9.340949 10.442158 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398343 3.329249 0.000000 34 H 9.946608 2.562207 1.782545 0.000000 35 H 8.226730 3.061651 4.269419 4.699614 0.000000 36 H 9.963264 2.502436 4.747918 4.521913 1.777485 37 H 9.003301 2.488118 4.909125 4.831507 1.774753 38 H 8.740979 4.038715 2.567893 3.507068 3.450582 39 H 10.467896 4.300914 4.513769 4.670742 3.444589 40 H 13.942989 4.520702 6.127514 4.696285 6.453953 41 H 12.943871 5.785612 6.577214 6.217405 5.484787 42 H 12.000611 4.678429 3.636501 2.534681 6.707152 43 H 6.618995 5.166603 4.632090 5.206475 5.932551 44 H 11.472979 6.864987 4.778285 5.186482 7.124797 45 H 4.587357 6.825852 5.996998 7.006707 6.639206 46 H 4.600729 5.592508 4.467772 5.939513 3.821845 47 H 2.674337 8.951086 7.786593 9.075115 8.138908 48 H 2.673181 8.067920 6.701306 8.300540 6.073993 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963698 4.801172 0.000000 39 H 3.095300 4.632523 2.390030 0.000000 40 H 4.975783 6.201093 5.988405 4.955787 0.000000 41 H 4.460383 6.230061 4.724909 2.501819 4.297649 42 H 6.205285 6.991498 4.582172 5.346275 4.212395 43 H 6.842735 5.655009 6.600551 8.272117 9.365278 44 H 7.148480 8.296886 3.768106 4.599082 6.604741 45 H 7.950834 6.661256 7.481962 9.248862 11.196669 46 H 5.533132 4.945189 4.345769 5.923627 9.468746 47 H 9.688979 8.460657 8.858894 10.691117 13.301303 48 H 7.840254 7.199010 6.449477 8.003745 11.902761 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.431172 7.513004 0.000000 44 H 5.503099 4.168857 9.340938 0.000000 45 H 11.600620 9.310430 2.267097 10.392817 0.000000 46 H 8.400483 8.022578 4.774044 7.655188 4.295394 47 H 13.147661 11.271167 4.702796 11.667562 2.461274 48 H 10.446545 10.255746 6.322303 9.330623 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728856185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1284 585. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000877 -0.000003145 -0.000001886 2 9 0.000000491 -0.000002413 -0.000000173 3 9 -0.000000301 0.000001274 0.000000609 4 8 -0.000000329 0.000001432 0.000000670 5 7 0.000000026 -0.000001059 0.000002946 6 7 0.000000254 -0.000000151 -0.000001701 7 7 -0.000000350 0.000000172 0.000004105 8 7 -0.000000226 -0.000001156 0.000005316 9 7 -0.000000529 0.000002735 -0.000001070 10 6 -0.000000066 0.000000073 0.000000282 11 6 0.000000104 -0.000000472 -0.000001659 12 6 0.000000110 -0.000001318 0.000001483 13 6 -0.000000105 0.000000325 0.000000352 14 6 -0.000000041 0.000001010 -0.000002766 15 6 0.000000342 -0.000001087 -0.000001613 16 6 0.000000172 -0.000000869 0.000000159 17 6 -0.000000415 0.000001928 0.000000683 18 6 0.000000182 -0.000001188 -0.000001523 19 6 0.000000125 -0.000000606 0.000000213 20 6 -0.000000509 0.000002256 0.000000761 21 6 0.000000321 -0.000002178 0.000003965 22 6 0.000000643 -0.000002762 -0.000001923 23 6 -0.000000207 0.000000973 0.000000543 24 6 0.000000160 -0.000000309 -0.000001546 25 6 -0.000000178 0.000000049 0.000005141 26 6 0.000000445 -0.000001136 -0.000001927 27 6 -0.000000223 0.000001345 -0.000001134 28 6 0.000000192 -0.000000326 -0.000001903 29 6 -0.000000274 0.000002123 -0.000000928 30 6 -0.000000195 0.000001264 -0.000001298 31 6 -0.000000330 0.000002102 -0.000001204 32 1 0.000000396 -0.000001443 -0.000001902 33 1 0.000000206 -0.000001445 0.000001589 34 1 0.000000472 -0.000002606 0.000001030 35 1 -0.000000247 0.000002017 -0.000002398 36 1 -0.000000131 0.000001486 -0.000002684 37 1 0.000000121 0.000000660 -0.000004008 38 1 -0.000000412 0.000001527 0.000001879 39 1 -0.000000643 0.000002898 0.000000817 40 1 0.000000320 -0.000001600 0.000000053 41 1 -0.000000765 0.000003479 0.000000982 42 1 0.000000395 -0.000003132 0.000003452 43 1 0.000000830 -0.000003736 -0.000002121 44 1 -0.000000613 0.000001062 0.000006199 45 1 0.000000617 -0.000002370 -0.000002428 46 1 -0.000000376 0.000001938 -0.000000748 47 1 0.000000317 -0.000000975 -0.000002178 48 1 -0.000000655 0.000003356 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001706 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 0.000000030 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= 0.00D+00 DEPred=-3.42D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-7.60745310D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 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0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 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=-2.282025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550695 2.613047 2 9 0 -3.555463 -0.924316 1.740442 3 9 0 -6.938793 -0.986697 -1.491157 4 8 0 -0.783502 0.306833 -1.221853 5 7 0 -2.203795 2.004643 0.784511 6 7 0 1.569208 -1.036960 0.238663 7 7 0 -1.994670 2.742614 -0.325270 8 7 0 -3.829748 3.466274 0.764833 9 7 0 8.696825 0.780375 -1.731163 10 6 0 -1.506664 -0.179492 -0.116708 11 6 0 -0.867564 -1.537866 0.290942 12 6 0 -1.387746 0.834055 1.046924 13 6 0 -2.976275 -0.397507 -0.489790 14 6 0 -0.783449 -2.491113 -0.903822 15 6 0 0.498722 -1.349542 0.899588 16 6 0 -3.934629 -0.764343 0.453188 17 6 0 -3.420323 -0.237563 -1.803042 18 6 0 2.669100 -0.932659 1.066647 19 6 0 -5.270062 -0.968437 0.152972 20 6 0 -4.752093 -0.433338 -2.158068 21 6 0 -3.306632 2.438559 1.412948 22 6 0 2.416191 -1.173732 2.389661 23 6 0 -5.651860 -0.795506 -1.168848 24 6 0 3.973887 -0.574167 0.479462 25 6 0 -2.993507 3.608024 -0.292550 26 6 0 5.158056 -0.666299 1.223154 27 6 0 4.034271 -0.132106 -0.848444 28 6 0 6.375310 -0.316773 0.660600 29 6 0 5.247081 0.218427 -1.422372 30 6 0 6.420963 0.127768 -0.666400 31 6 0 7.681623 0.489247 -1.256111 32 1 0 -1.519495 -1.969449 1.057595 33 1 0 -0.343416 1.144268 1.131762 34 1 0 -1.718798 0.407339 1.993578 35 1 0 -0.125088 -2.073215 -1.666110 36 1 0 -1.773493 -2.650954 -1.336819 37 1 0 -0.383525 -3.455370 -0.583241 38 1 0 -1.026486 1.241715 -1.341695 39 1 0 -2.695105 0.039302 -2.559135 40 1 0 -5.980300 -1.248917 0.920493 41 1 0 -5.093693 -0.310190 -3.178593 42 1 0 -3.674698 1.985484 2.323009 43 1 0 3.095481 -1.143389 3.228634 44 1 0 -3.115062 4.364815 -1.054115 45 1 0 5.135318 -1.024770 2.246449 46 1 0 3.117414 -0.065004 -1.421973 47 1 0 7.289513 -0.391265 1.238489 48 1 0 5.290756 0.562706 -2.449533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740728 4.679107 0.000000 4 O 4.531282 4.239657 6.295503 0.000000 5 N 4.975449 3.364463 6.045410 2.987522 0.000000 6 N 2.561246 5.341374 8.682217 3.078008 4.876972 7 N 5.885777 4.488832 6.301699 2.864231 1.349055 8 N 7.044969 4.506032 5.880868 4.817531 2.186429 9 N 9.345264 12.848212 15.736985 9.505800 11.253931 10 C 3.802580 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114850 6.351337 2.387160 3.818179 12 C 3.569761 2.876079 6.369546 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416665 2.826816 14 C 3.953257 4.138967 6.363686 2.815964 5.007962 15 C 1.744572 4.162243 7.820739 2.981306 4.308991 16 C 5.225165 1.351436 3.585376 3.725961 3.282201 17 C 6.219563 3.611948 3.610832 2.754446 3.633573 18 C 2.535022 6.260931 9.942680 4.323660 5.696706 19 C 6.536534 2.337062 2.342681 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593075 21 C 5.820146 3.387934 5.775709 4.225236 1.341441 22 C 1.715290 6.012017 10.129731 5.047093 5.832911 23 C 7.480437 3.588236 1.340386 4.991881 4.852380 24 C 3.981070 7.642237 11.096851 5.128682 6.701274 25 C 7.009084 4.999095 6.173606 4.079900 2.086751 26 C 4.698521 8.732673 12.401770 6.498243 7.843673 27 C 4.972875 8.058163 11.025041 4.852116 6.793063 28 C 6.073787 10.007768 13.503488 7.428398 8.888497 29 C 6.290304 9.423059 12.245513 6.034563 7.973485 30 C 6.755981 10.316435 13.431505 7.228063 8.945069 31 C 8.189682 11.715357 14.696606 8.467159 10.206961 32 H 2.789429 2.388252 6.068833 3.304396 4.041813 33 H 3.266455 3.868692 7.410784 2.536627 2.078904 34 H 3.217334 2.282700 6.429235 3.350206 2.061176 35 H 4.400423 4.969108 6.902007 2.509084 5.191868 36 H 4.818664 3.953003 5.428987 3.121187 5.134179 37 H 3.891875 4.676208 7.063299 3.836923 5.915731 38 H 5.159579 4.537287 6.320089 0.973348 2.547326 39 H 6.418893 4.489447 4.494679 2.348217 3.909465 40 H 6.953990 2.580216 2.608357 5.832386 4.986595 41 H 8.325987 5.190396 2.590270 4.773604 5.423666 42 H 5.677661 2.969939 5.834042 4.872672 2.128591 43 H 2.451436 6.818927 11.089979 6.079185 6.630699 44 H 7.964954 5.998200 6.591707 4.683110 3.127517 45 H 4.424200 8.706079 12.639435 6.988184 8.073240 46 H 4.904731 7.434149 10.098594 3.923704 6.121052 47 H 6.774717 10.869664 14.500006 8.468423 9.801498 48 H 7.116443 9.900642 12.364506 6.202361 8.288940 6 7 8 9 10 6 N 0.000000 7 N 5.225364 0.000000 8 N 7.050156 2.253778 0.000000 9 N 7.614843 10.960611 13.052167 0.000000 10 C 3.212870 2.969908 4.411966 10.374922 0.000000 11 C 2.488272 4.469071 5.834425 10.046924 1.555573 12 C 3.591317 2.427730 3.601600 10.460364 1.547726 13 C 4.647683 3.294082 4.151059 11.797867 1.531821 14 C 2.992462 5.403118 6.896000 10.062938 2.546799 15 C 1.296329 4.946011 6.476565 8.869401 2.534452 16 C 5.514759 4.082669 4.243376 12.911668 2.561610 17 C 5.450047 3.619081 4.525485 12.160042 2.551310 18 C 1.380652 6.098838 7.853454 6.862630 4.405065 19 C 6.840151 4.972807 4.702716 14.201487 3.854650 20 C 6.787306 4.587940 4.959944 13.510319 3.842446 21 C 6.101802 2.198885 1.322839 12.518705 3.526177 22 C 2.315789 6.493406 7.948678 7.761835 4.760167 23 C 7.360924 5.157999 5.022149 14.445911 4.320777 24 C 2.460618 6.875486 8.792230 5.387744 5.526991 25 C 6.532719 1.321998 1.355526 12.113177 4.072701 26 C 3.739845 8.073401 9.902971 4.831536 6.815476 27 C 2.842023 6.699691 8.797374 4.832310 5.589244 28 C 4.878044 8.965956 10.884187 3.509087 7.921400 29 C 4.226320 7.747136 9.885404 3.508827 6.890296 30 C 5.071021 8.819108 10.875252 2.595990 7.952600 31 C 6.474973 9.978717 12.060620 1.158044 9.282784 32 H 3.328704 4.933725 5.913549 10.941293 2.140817 33 H 3.035376 2.721084 4.204862 9.489716 2.159668 34 H 3.997088 3.302525 3.914461 11.067884 2.200609 35 H 2.751840 5.337171 7.093653 9.272182 2.809908 36 H 4.032465 5.492061 6.787165 11.025293 2.769114 37 H 3.215183 6.409161 7.848752 10.085238 3.494348 38 H 3.798357 2.055042 4.152638 9.742038 1.936748 39 H 5.212521 3.576123 4.907170 11.445994 2.725016 40 H 7.583198 5.776633 5.184798 15.052153 4.715175 41 H 7.523303 5.202404 5.604449 13.909089 4.717944 42 H 6.401423 3.226317 2.155155 13.074523 3.916594 43 H 3.358685 7.323994 8.676295 7.724992 5.770628 44 H 7.265867 2.101910 2.150981 12.362333 4.910845 45 H 4.092493 8.464258 10.135930 5.635980 7.100348 46 H 2.469687 5.934550 8.094140 5.651556 4.806134 47 H 5.842812 9.922832 11.778918 3.488854 8.902479 48 H 4.861610 7.895691 10.096854 3.487798 7.224809 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507533 2.889388 3.861651 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840983 4.494033 17 C 3.548539 3.660879 1.395490 3.583321 4.888723 18 C 3.670966 4.424892 5.880403 4.269850 2.216357 19 C 4.441315 4.372700 2.449605 4.854386 5.829370 20 C 4.723049 4.816335 2.436794 4.643027 6.144896 21 C 4.797906 2.527950 3.431154 6.002962 5.393882 22 C 3.914111 4.506006 6.162179 4.777052 2.434731 23 C 5.056834 5.074226 2.788956 5.162049 6.512683 24 C 4.940031 5.572451 7.019644 5.312288 3.585315 25 C 5.598238 3.473839 4.010421 6.515941 6.180154 26 C 6.159282 6.717861 8.317077 6.569282 4.720266 27 C 5.225165 5.824445 7.024729 5.364551 4.127695 28 C 7.354382 7.857398 9.422423 7.643494 5.971433 29 C 6.588543 7.106149 8.298956 6.631576 5.513341 30 C 7.537471 8.025600 9.413564 7.669319 6.301404 31 C 8.921388 9.363563 10.722144 8.981319 7.721544 32 H 1.095004 2.806618 2.643409 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721652 1.089879 2.897609 4.203669 3.033289 35 H 2.160537 4.172178 3.510127 1.090486 2.737818 36 H 2.170087 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449937 2.685976 3.766272 3.750229 39 H 3.735010 3.917203 2.133553 3.577358 4.908379 40 H 5.159447 5.044433 3.426071 5.646100 6.479837 41 H 5.604019 5.735706 3.423558 5.339402 6.999066 42 H 4.941993 2.860827 3.752103 6.229903 5.528649 43 H 4.948876 5.363718 7.158857 5.825775 3.494297 44 H 6.457713 4.456933 4.797648 7.243118 7.037774 45 H 6.334183 6.887994 8.583613 6.863394 4.839167 46 H 4.580770 5.215384 6.173538 4.622902 3.727899 47 H 8.291588 8.765439 10.410253 8.612291 6.866439 48 H 7.060277 7.543291 8.550229 6.972159 6.151170 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767521 0.000000 19 C 1.383895 2.789571 7.991645 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402073 4.185349 6.869819 4.129191 4.805134 22 C 6.652100 7.247072 1.368373 8.007710 8.521403 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910846 7.745803 1.475050 9.258112 9.116969 25 C 4.534250 4.153588 7.384466 5.130807 4.785957 26 C 9.125754 9.106605 2.508056 10.487242 10.473681 27 C 8.099218 7.516205 2.484381 9.395366 8.888534 28 C 10.321733 10.101001 3.778913 11.674633 11.479441 29 C 9.422705 8.687734 3.763801 10.700499 10.047364 30 C 10.454072 9.913441 4.266665 11.770858 11.286145 31 C 11.808069 11.139146 5.704595 13.109405 12.500479 32 H 2.765947 3.846533 4.315013 3.985866 4.811425 33 H 4.123114 4.471005 3.659661 5.449165 5.722609 34 H 2.942030 4.210155 4.680646 4.229901 5.209969 35 H 4.551612 3.774512 4.071402 5.567796 4.933598 36 H 3.381411 2.958694 5.335337 4.156482 3.803199 37 H 4.574511 4.589590 4.290072 5.532187 5.540499 38 H 3.962722 2.851588 4.917863 5.012658 4.165622 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153591 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335468 4.693713 7.094912 3.997487 5.204953 43 H 7.567643 8.282148 2.213684 8.914742 9.544901 44 H 5.408503 4.672896 8.125109 5.877470 5.188531 45 H 9.249192 9.498266 2.735443 10.614036 10.840224 46 H 7.330526 6.551106 2.673395 8.581749 7.912436 47 H 11.257763 11.134410 4.655196 12.619604 12.511539 48 H 9.761894 8.771618 4.633867 10.984003 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756569 8.826068 0.000000 24 C 7.934347 2.536682 9.768363 0.000000 25 C 2.091511 7.702225 5.217836 8.162799 0.000000 26 C 9.018154 3.022590 11.072157 1.401365 9.328192 27 C 8.100066 3.766762 9.714107 1.400857 7.980429 28 C 10.094448 4.404391 12.174928 2.421961 10.202316 29 C 9.280842 4.948095 10.948938 2.422024 8.981824 30 C 10.212225 5.203038 12.118495 2.791754 10.044111 31 C 11.474556 6.616791 13.395520 4.229701 11.163047 32 H 4.769766 4.230506 4.838557 5.697218 5.924846 33 H 3.245752 3.817180 6.102057 4.692293 3.888668 34 H 2.642764 4.444638 5.188135 5.971814 4.134688 35 H 6.321307 4.869953 5.694297 4.863355 6.510834 36 H 5.984554 5.798473 4.302631 6.375288 6.461713 37 H 6.875153 4.677866 5.930696 5.330826 7.535783 38 H 3.770883 5.622226 5.057096 5.622968 3.251045 39 H 4.680582 7.217159 3.372270 7.354241 4.238187 40 H 4.581320 8.524387 2.163054 9.986773 5.829432 41 H 5.641938 9.388797 2.141532 9.781209 5.300229 42 H 1.081185 6.861779 4.882227 8.273532 3.152428 43 H 7.557388 1.079922 9.796675 2.941693 8.488252 44 H 3.135850 8.551600 5.751296 8.774884 1.080504 45 H 9.162745 2.726968 11.317245 2.161992 9.694694 46 H 7.454728 4.031073 8.803287 2.146684 7.218731 47 H 10.968893 5.068206 13.169578 3.406310 11.139070 48 H 9.610030 5.890344 11.100709 3.406705 9.086009 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805534 6.152489 8.075697 7.531506 8.391742 33 H 5.792469 4.971367 6.891873 6.215661 7.072728 34 H 7.002670 6.439402 8.235033 7.760663 8.567926 35 H 6.183759 4.662268 7.124173 5.845617 6.978146 36 H 7.651059 6.349270 8.708678 7.584796 8.678702 37 H 6.461510 5.534558 7.555116 6.775297 7.690699 38 H 6.961863 5.267062 7.824619 6.356986 7.560515 39 H 8.745040 6.945526 9.631506 8.025125 9.310905 40 H 11.157689 10.230740 12.393447 11.562708 12.577949 41 H 11.162462 9.422368 12.094522 10.502160 11.793651 42 H 9.287582 8.600610 10.443498 9.836082 10.691587 43 H 2.916124 4.304252 4.246807 5.302432 5.276927 44 H 9.946987 8.448524 10.720293 9.340963 10.442158 45 H 1.084505 3.404045 2.133953 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800968 0.000000 33 H 8.398347 3.329248 0.000000 34 H 9.946613 2.562207 1.782545 0.000000 35 H 8.226727 3.061651 4.269420 4.699614 0.000000 36 H 9.963262 2.502436 4.747918 4.521912 1.777485 37 H 9.003298 2.488118 4.909125 4.831507 1.774753 38 H 8.740978 4.038715 2.567892 3.507068 3.450582 39 H 10.467894 4.300916 4.513769 4.670741 3.444591 40 H 13.942990 4.520702 6.127514 4.696284 6.453951 41 H 12.943869 5.785614 6.577214 6.217404 5.484788 42 H 12.000618 4.678426 3.636503 2.534681 6.707148 43 H 6.618998 5.166603 4.632090 5.206477 5.932551 44 H 11.472979 6.864987 4.778285 5.186482 7.124795 45 H 4.587356 6.825857 5.996981 7.006697 6.639219 46 H 4.600729 5.592503 4.467801 5.939533 3.821823 47 H 2.674337 8.951089 7.786581 9.075109 8.138916 48 H 2.673181 8.067916 6.701327 8.300556 6.073977 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801172 0.000000 39 H 3.095303 4.632525 2.390030 0.000000 40 H 4.975781 6.201092 5.988406 4.955787 0.000000 41 H 4.460385 6.230063 4.724910 2.501819 4.297649 42 H 6.205279 6.991495 4.582169 5.346266 4.212387 43 H 6.842735 5.655009 6.600548 8.272116 9.365279 44 H 7.148478 8.296885 3.768104 4.599077 6.604744 45 H 7.950846 6.661276 7.481949 9.248860 11.196668 46 H 5.533115 4.945163 4.345787 5.923630 9.468749 47 H 9.688987 8.460670 8.858883 10.691114 13.301301 48 H 7.840240 7.198990 6.449489 8.003745 11.902763 41 42 43 44 45 41 H 0.000000 42 H 6.127912 0.000000 43 H 10.431172 7.513010 0.000000 44 H 5.503095 4.168857 9.340936 0.000000 45 H 11.600620 9.310417 2.267089 10.392792 0.000000 46 H 8.400483 8.022604 4.774049 7.655219 4.295394 47 H 13.147660 11.271159 4.702794 11.667541 2.461273 48 H 10.446543 10.255770 6.322308 9.330649 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729522674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3461 2661. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000697 -0.000003185 -0.000001997 2 9 0.000000488 -0.000002406 -0.000000114 3 9 -0.000000265 0.000001266 0.000000616 4 8 -0.000000347 0.000001381 0.000000695 5 7 0.000000103 -0.000001200 0.000003189 6 7 0.000000108 -0.000000265 -0.000001508 7 7 -0.000000365 0.000000168 0.000003757 8 7 0.000000006 -0.000001298 0.000005240 9 7 -0.000000358 0.000002766 -0.000001137 10 6 0.000000070 -0.000000050 0.000000247 11 6 0.000000221 -0.000000499 -0.000001513 12 6 0.000000234 -0.000001469 0.000001472 13 6 -0.000000045 0.000000395 0.000000390 14 6 -0.000000038 0.000001052 -0.000002735 15 6 0.000000219 -0.000001035 -0.000001695 16 6 0.000000146 -0.000000893 0.000000149 17 6 -0.000000479 0.000001933 0.000000601 18 6 0.000000473 -0.000001119 -0.000001764 19 6 0.000000081 -0.000000603 0.000000213 20 6 -0.000000478 0.000002256 0.000000762 21 6 0.000000061 -0.000001850 0.000003914 22 6 0.000000669 -0.000002695 -0.000001952 23 6 -0.000000260 0.000000988 0.000000526 24 6 0.000000138 -0.000000296 -0.000001597 25 6 -0.000000409 0.000000241 0.000005388 26 6 0.000000288 -0.000001182 -0.000001998 27 6 -0.000000194 0.000001354 -0.000000978 28 6 0.000000270 -0.000000342 -0.000002002 29 6 -0.000000319 0.000002174 -0.000000847 30 6 -0.000000053 0.000001300 -0.000001346 31 6 -0.000000678 0.000002019 -0.000001059 32 1 0.000000429 -0.000001414 -0.000001969 33 1 0.000000175 -0.000001409 0.000001586 34 1 0.000000455 -0.000002588 0.000001036 35 1 -0.000000262 0.000001999 -0.000002398 36 1 -0.000000129 0.000001475 -0.000002695 37 1 0.000000116 0.000000668 -0.000004022 38 1 -0.000000437 0.000001557 0.000001875 39 1 -0.000000624 0.000002886 0.000000816 40 1 0.000000324 -0.000001594 0.000000055 41 1 -0.000000760 0.000003462 0.000000992 42 1 0.000000455 -0.000003138 0.000003437 43 1 0.000000925 -0.000003722 -0.000002021 44 1 -0.000000580 0.000000993 0.000006216 45 1 0.000000630 -0.000002451 -0.000002438 46 1 -0.000000359 0.000002007 -0.000000715 47 1 0.000000325 -0.000001054 -0.000002196 48 1 -0.000000668 0.000003420 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001709 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 0.000000083 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= 2.86D-11 DEPred=-2.28D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.09496471D-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: 0.08826 0.91174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 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1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07638 0.00000 0.00000 -0.00000 0.00000 2.07638 A47 2.20333 -0.00000 -0.00000 0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 -0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A54 1.92505 0.00000 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D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95718 0.00000 0.00002 0.00000 0.00002 -2.95716 D90 0.18449 0.00000 0.00002 -0.00000 0.00002 0.18451 D91 0.19258 0.00000 0.00002 0.00000 0.00002 0.19260 D92 -2.94895 0.00000 0.00002 -0.00000 0.00002 -2.94893 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 -0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 -0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12436 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.269130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550690 2.613048 2 9 0 -3.555463 -0.924310 1.740443 3 9 0 -6.938793 -0.986705 -1.491156 4 8 0 -0.783502 0.306832 -1.221855 5 7 0 -2.203796 2.004645 0.784507 6 7 0 1.569208 -1.036958 0.238664 7 7 0 -1.994675 2.742613 -0.325277 8 7 0 -3.829747 3.466278 0.764831 9 7 0 8.696826 0.780373 -1.731162 10 6 0 -1.506665 -0.179492 -0.116709 11 6 0 -0.867564 -1.537864 0.290944 12 6 0 -1.387747 0.834057 1.046921 13 6 0 -2.976275 -0.397508 -0.489790 14 6 0 -0.783448 -2.491114 -0.903819 15 6 0 0.498722 -1.349539 0.899589 16 6 0 -3.934629 -0.764341 0.453189 17 6 0 -3.420322 -0.237569 -1.803042 18 6 0 2.669100 -0.932657 1.066648 19 6 0 -5.270062 -0.968437 0.152974 20 6 0 -4.752092 -0.433347 -2.158068 21 6 0 -3.306630 2.438564 1.412947 22 6 0 2.416191 -1.173728 2.389662 23 6 0 -5.651859 -0.795511 -1.168847 24 6 0 3.973887 -0.574166 0.479463 25 6 0 -2.993510 3.608024 -0.292555 26 6 0 5.158059 -0.666320 1.223148 27 6 0 4.034268 -0.132084 -0.848437 28 6 0 6.375313 -0.316794 0.660594 29 6 0 5.247079 0.218449 -1.422364 30 6 0 6.420963 0.127768 -0.666399 31 6 0 7.681624 0.489246 -1.256109 32 1 0 -1.519494 -1.969446 1.057598 33 1 0 -0.343416 1.144271 1.131758 34 1 0 -1.718798 0.407343 1.993576 35 1 0 -0.125088 -2.073216 -1.666107 36 1 0 -1.773493 -2.650956 -1.336815 37 1 0 -0.383524 -3.455370 -0.583236 38 1 0 -1.026489 1.241712 -1.341699 39 1 0 -2.695105 0.039293 -2.559137 40 1 0 -5.980300 -1.248915 0.920495 41 1 0 -5.093692 -0.310203 -3.178594 42 1 0 -3.674693 1.985492 2.323011 43 1 0 3.095481 -1.143382 3.228635 44 1 0 -3.115067 4.364813 -1.054122 45 1 0 5.135323 -1.024809 2.246437 46 1 0 3.117410 -0.064965 -1.421961 47 1 0 7.289518 -0.391304 1.238477 48 1 0 5.290752 0.562744 -2.449520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531283 4.239657 6.295503 0.000000 5 N 4.975450 3.364461 6.045412 2.987523 0.000000 6 N 2.561247 5.341375 8.682216 3.078008 4.876972 7 N 5.885779 4.488828 6.301697 2.864231 1.349055 8 N 7.044968 4.506031 5.880876 4.817533 2.186429 9 N 9.345263 12.848213 15.736986 9.505801 11.253933 10 C 3.802580 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114852 6.351336 2.387160 3.818179 12 C 3.569762 2.876078 6.369547 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826817 14 C 3.953257 4.138969 6.363684 2.815963 5.007962 15 C 1.744572 4.162244 7.820738 2.981307 4.308991 16 C 5.225165 1.351436 3.585376 3.725961 3.282200 17 C 6.219563 3.611948 3.610832 2.754446 3.633575 18 C 2.535022 6.260931 9.942680 4.323661 5.696707 19 C 6.536533 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593078 21 C 5.820145 3.387934 5.775716 4.225238 1.341441 22 C 1.715290 6.012017 10.129731 5.047093 5.832912 23 C 7.480436 3.588236 1.340386 4.991881 4.852382 24 C 3.981070 7.642237 11.096851 5.128684 6.701275 25 C 7.009085 4.999092 6.173608 4.079902 2.086752 26 C 4.698521 8.732676 12.401771 6.498247 7.843684 27 C 4.972875 8.058160 11.025041 4.852113 6.793053 28 C 6.073787 10.007770 13.503489 7.428402 8.888507 29 C 6.290303 9.423057 12.245513 6.034561 7.973476 30 C 6.755980 10.316435 13.431506 7.228065 8.945070 31 C 8.189681 11.715357 14.696607 8.467161 10.206962 32 H 2.789429 2.388254 6.068832 3.304396 4.041813 33 H 3.266457 3.868691 7.410785 2.536627 2.078904 34 H 3.217334 2.282699 6.429236 3.350206 2.061176 35 H 4.400423 4.969109 6.902006 2.509083 5.191868 36 H 4.818664 3.953005 5.428985 3.121187 5.134179 37 H 3.891875 4.676210 7.063297 3.836923 5.915731 38 H 5.159580 4.537286 6.320089 0.973348 2.547326 39 H 6.418893 4.489447 4.494679 2.348217 3.909468 40 H 6.953989 2.580216 2.608357 5.832386 4.986595 41 H 8.325986 5.190396 2.590270 4.773604 5.423669 42 H 5.677659 2.969941 5.834054 4.872675 2.128591 43 H 2.451436 6.818927 11.089979 6.079185 6.630700 44 H 7.964955 5.998196 6.591708 4.683112 3.127517 45 H 4.424200 8.706083 12.639435 6.988190 8.073258 46 H 4.904730 7.434145 10.098594 3.923696 6.121031 47 H 6.774717 10.869668 14.500007 8.468428 9.801514 48 H 7.116442 9.900639 12.364507 6.202356 8.288925 6 7 8 9 10 6 N 0.000000 7 N 5.225366 0.000000 8 N 7.050157 2.253778 0.000000 9 N 7.614843 10.960615 13.052168 0.000000 10 C 3.212870 2.969907 4.411968 10.374923 0.000000 11 C 2.488272 4.469070 5.834427 10.046924 1.555573 12 C 3.591317 2.427730 3.601601 10.460365 1.547726 13 C 4.647683 3.294079 4.151063 11.797868 1.531821 14 C 2.992462 5.403117 6.896002 10.062938 2.546799 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514759 4.082665 4.243378 12.911669 2.561610 17 C 5.450046 3.619080 4.525492 12.160044 2.551310 18 C 1.380652 6.098841 7.853454 6.862630 4.405066 19 C 6.840151 4.972804 4.702720 14.201488 3.854650 20 C 6.787305 4.587940 4.959953 13.510321 3.842446 21 C 6.101803 2.198885 1.322839 12.518705 3.526179 22 C 2.315789 6.493409 7.948677 7.761834 4.760168 23 C 7.360924 5.157997 5.022156 14.445912 4.320777 24 C 2.460618 6.875490 8.792231 5.387744 5.526992 25 C 6.532721 1.321998 1.355526 12.113181 4.072702 26 C 3.739844 8.073416 9.902983 4.831536 6.815479 27 C 2.842025 6.699682 8.797362 4.832310 5.589241 28 C 4.878043 8.965970 10.884198 3.509087 7.921403 29 C 4.226322 7.747129 9.885393 3.508827 6.890294 30 C 5.071021 8.819112 10.875253 2.595990 7.952600 31 C 6.474973 9.978721 12.060621 1.158044 9.282785 32 H 3.328704 4.933725 5.913550 10.941293 2.140817 33 H 3.035377 2.721085 4.204861 9.489716 2.159668 34 H 3.997087 3.302525 3.914461 11.067883 2.200609 35 H 2.751840 5.337170 7.093656 9.272183 2.809908 36 H 4.032465 5.492059 6.787168 11.025294 2.769115 37 H 3.215182 6.409160 7.848754 10.085237 3.494348 38 H 3.798359 2.055043 4.152640 9.742041 1.936748 39 H 5.212520 3.576124 4.907178 11.445996 2.725016 40 H 7.583198 5.776630 5.184800 15.052153 4.715175 41 H 7.523302 5.202404 5.604459 13.909091 4.717944 42 H 6.401422 3.226317 2.155155 13.074521 3.916597 43 H 3.358685 7.323997 8.676294 7.724990 5.770629 44 H 7.265870 2.101910 2.150981 12.362339 4.910845 45 H 4.092490 8.464280 10.135951 5.635980 7.100353 46 H 2.469691 5.934528 8.094117 5.651556 4.806128 47 H 5.842811 9.922852 11.778936 3.488853 8.902484 48 H 4.861612 7.895675 10.096835 3.487798 7.224805 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507533 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494033 17 C 3.548538 3.660880 1.395490 3.583319 4.888722 18 C 3.670965 4.424893 5.880404 4.269850 2.216357 19 C 4.441315 4.372700 2.449605 4.854386 5.829370 20 C 4.723047 4.816336 2.436794 4.643025 6.144895 21 C 4.797908 2.527950 3.431158 6.002964 5.393882 22 C 3.914111 4.506007 6.162179 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162047 6.512682 24 C 4.940031 5.572452 7.019645 5.312288 3.585315 25 C 5.598239 3.473839 4.010421 6.515942 6.180155 26 C 6.159280 6.717869 8.317079 6.569275 4.720265 27 C 5.225167 5.824436 7.024728 5.364558 4.127696 28 C 7.354381 7.857404 9.422425 7.643489 5.971432 29 C 6.588545 7.106142 8.298955 6.631582 5.513342 30 C 7.537471 8.025600 9.413564 7.669319 6.301404 31 C 8.921388 9.363564 10.722145 8.981320 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721652 1.089879 2.897610 4.203669 3.033288 35 H 2.160537 4.172178 3.510127 1.090486 2.737818 36 H 2.170087 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766272 3.750230 39 H 3.735009 3.917204 2.133553 3.577355 4.908378 40 H 5.159447 5.044433 3.426071 5.646100 6.479837 41 H 5.604017 5.735708 3.423558 5.339399 6.999064 42 H 4.941995 2.860827 3.752109 6.229906 5.528649 43 H 4.948876 5.363718 7.158857 5.825775 3.494297 44 H 6.457714 4.456933 4.797648 7.243119 7.037775 45 H 6.334179 6.888008 8.583616 6.863382 4.839164 46 H 4.580774 5.215367 6.173534 4.622917 3.727901 47 H 8.291586 8.765450 10.410257 8.612283 6.866437 48 H 7.060280 7.543279 8.550226 6.972170 6.151171 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767521 0.000000 19 C 1.383895 2.789571 7.991645 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402076 4.185356 6.869819 4.129196 4.805142 22 C 6.652101 7.247072 1.368373 8.007710 8.521403 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910846 7.745803 1.475050 9.258113 9.116969 25 C 4.534249 4.153592 7.384468 5.130807 4.785961 26 C 9.125756 9.106607 2.508056 10.487243 10.473681 27 C 8.099216 7.516204 2.484381 9.395365 8.888534 28 C 10.321735 10.101003 3.778913 11.674634 11.479442 29 C 9.422704 8.687734 3.763801 10.700498 10.047364 30 C 10.454072 9.913442 4.266665 11.770859 11.286146 31 C 11.808070 11.139148 5.704595 13.109406 12.500480 32 H 2.765947 3.846532 4.315013 3.985866 4.811424 33 H 4.123114 4.471005 3.659662 5.449165 5.722609 34 H 2.942031 4.210156 4.680646 4.229902 5.209970 35 H 4.551612 3.774509 4.071402 5.567796 4.933596 36 H 3.381412 2.958691 5.335337 4.156482 3.803197 37 H 4.574511 4.589587 4.290071 5.532187 5.540497 38 H 3.962721 2.851588 4.917865 5.012657 4.165622 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153591 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335474 4.693722 7.094910 3.997495 5.204963 43 H 7.567643 8.282148 2.213683 8.914742 9.544901 44 H 5.408501 4.672898 8.125112 5.877468 5.188534 45 H 9.249195 9.498268 2.735443 10.614038 10.840224 46 H 7.330523 6.551104 2.673395 8.581746 7.912435 47 H 11.257766 11.134413 4.655196 12.619606 12.511541 48 H 9.761892 8.771617 4.633867 10.984002 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756576 8.826068 0.000000 24 C 7.934347 2.536682 9.768363 0.000000 25 C 2.091511 7.702227 5.217838 8.162802 0.000000 26 C 9.018164 3.022591 11.072157 1.401365 9.328207 27 C 8.100054 3.766760 9.714107 1.400857 7.980418 28 C 10.094457 4.404391 12.174929 2.421961 10.202330 29 C 9.280832 4.948093 10.948938 2.422024 8.981814 30 C 10.212224 5.203038 12.118496 2.791754 10.044114 31 C 11.474555 6.616790 13.395521 4.229700 11.163050 32 H 4.769768 4.230506 4.838556 5.697218 5.924846 33 H 3.245751 3.817181 6.102058 4.692294 3.888668 34 H 2.642764 4.444637 5.188136 5.971814 4.134688 35 H 6.321309 4.869954 5.694295 4.863355 6.510835 36 H 5.984557 5.798473 4.302629 6.375288 6.461714 37 H 6.875155 4.677865 5.930695 5.330825 7.535784 38 H 3.770885 5.622228 5.057095 5.622971 3.251047 39 H 4.680589 7.217158 3.372270 7.354242 4.238192 40 H 4.581324 8.524387 2.163054 9.986773 5.829431 41 H 5.641947 9.388797 2.141532 9.781209 5.300235 42 H 1.081185 6.861776 4.882238 8.273530 3.152428 43 H 7.557386 1.079922 9.796674 2.941692 8.488253 44 H 3.135850 8.551602 5.751297 8.774888 1.080504 45 H 9.162763 2.726970 11.317245 2.161992 9.694717 46 H 7.454706 4.031071 8.803286 2.146684 7.218708 47 H 10.968908 5.068207 13.169580 3.406310 11.139090 48 H 9.610012 5.890342 11.100709 3.406705 9.085990 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805532 6.152491 8.075695 7.531508 8.391742 33 H 5.792480 4.971356 6.891882 6.215652 7.072727 34 H 7.002676 6.439393 8.235038 7.760655 8.567925 35 H 6.183753 4.662277 7.124168 5.845624 6.978147 36 H 7.651052 6.349277 8.708673 7.584803 8.678702 37 H 6.461499 5.534569 7.555108 6.775306 7.690698 38 H 6.961872 5.267057 7.824627 6.356983 7.560518 39 H 8.745041 6.945526 9.631508 8.025125 9.310906 40 H 11.157691 10.230739 12.393449 11.562707 12.577950 41 H 11.162462 9.422368 12.094523 10.502160 11.793652 42 H 9.287589 8.600598 10.443504 9.836071 10.691584 43 H 2.916126 4.304249 4.246808 5.302428 5.276925 44 H 9.947003 8.448514 10.720309 9.340955 10.442162 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800968 0.000000 33 H 8.398347 3.329248 0.000000 34 H 9.946612 2.562207 1.782545 0.000000 35 H 8.226728 3.061651 4.269419 4.699614 0.000000 36 H 9.963263 2.502436 4.747918 4.521913 1.777485 37 H 9.003297 2.488118 4.909125 4.831507 1.774753 38 H 8.740981 4.038715 2.567893 3.507068 3.450582 39 H 10.467895 4.300914 4.513770 4.670742 3.444588 40 H 13.942990 4.520702 6.127514 4.696285 6.453952 41 H 12.943870 5.785612 6.577215 6.217406 5.484785 42 H 12.000616 4.678428 3.636501 2.534681 6.707151 43 H 6.618996 5.166603 4.632091 5.206476 5.932551 44 H 11.472984 6.864987 4.778285 5.186482 7.124796 45 H 4.587357 6.825853 5.996999 7.006708 6.639208 46 H 4.600729 5.592507 4.467779 5.939517 3.821841 47 H 2.674337 8.951086 7.786595 9.075117 8.138908 48 H 2.673181 8.067919 6.701312 8.300545 6.073990 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801172 0.000000 39 H 3.095300 4.632522 2.390030 0.000000 40 H 4.975781 6.201092 5.988405 4.955787 0.000000 41 H 4.460382 6.230060 4.724910 2.501819 4.297649 42 H 6.205284 6.991498 4.582171 5.346274 4.212395 43 H 6.842735 5.655009 6.600550 8.272116 9.365279 44 H 7.148479 8.296886 3.768105 4.599082 6.604741 45 H 7.950835 6.661257 7.481962 9.248862 11.196670 46 H 5.533130 4.945184 4.345773 5.923627 9.468746 47 H 9.688979 8.460657 8.858894 10.691116 13.301303 48 H 7.840251 7.199005 6.449480 8.003745 11.902762 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.431171 7.513006 0.000000 44 H 5.503100 4.168857 9.340938 0.000000 45 H 11.600619 9.310432 2.267096 10.392817 0.000000 46 H 8.400482 8.022583 4.774045 7.655195 4.295394 47 H 13.147661 11.271170 4.702796 11.667564 2.461274 48 H 10.446544 10.255753 6.322304 9.330631 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728102811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3412 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3374 2813. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003164 -0.000002003 2 9 0.000000494 -0.000002427 -0.000000121 3 9 -0.000000293 0.000001279 0.000000614 4 8 -0.000000340 0.000001404 0.000000683 5 7 0.000000017 -0.000001161 0.000003123 6 7 0.000000152 -0.000000215 -0.000001481 7 7 -0.000000243 0.000000253 0.000003923 8 7 -0.000000043 -0.000001274 0.000005283 9 7 -0.000000430 0.000002763 -0.000001116 10 6 0.000000024 -0.000000043 0.000000257 11 6 0.000000193 -0.000000445 -0.000001516 12 6 0.000000229 -0.000001427 0.000001455 13 6 -0.000000084 0.000000378 0.000000345 14 6 -0.000000035 0.000001029 -0.000002742 15 6 0.000000243 -0.000001086 -0.000001679 16 6 0.000000170 -0.000000875 0.000000136 17 6 -0.000000438 0.000001930 0.000000655 18 6 0.000000437 -0.000001081 -0.000001766 19 6 0.000000092 -0.000000616 0.000000228 20 6 -0.000000498 0.000002264 0.000000749 21 6 0.000000124 -0.000001972 0.000003893 22 6 0.000000692 -0.000002750 -0.000001973 23 6 -0.000000241 0.000000978 0.000000520 24 6 0.000000131 -0.000000303 -0.000001606 25 6 -0.000000402 0.000000136 0.000005281 26 6 0.000000276 -0.000001102 -0.000002007 27 6 -0.000000197 0.000001271 -0.000000980 28 6 0.000000197 -0.000000326 -0.000001824 29 6 -0.000000417 0.000002081 -0.000000923 30 6 -0.000000160 0.000001280 -0.000001328 31 6 -0.000000399 0.000002080 -0.000001171 32 1 0.000000426 -0.000001424 -0.000001946 33 1 0.000000183 -0.000001427 0.000001593 34 1 0.000000454 -0.000002590 0.000001028 35 1 -0.000000259 0.000002001 -0.000002397 36 1 -0.000000124 0.000001475 -0.000002694 37 1 0.000000115 0.000000666 -0.000004026 38 1 -0.000000426 0.000001549 0.000001879 39 1 -0.000000630 0.000002905 0.000000824 40 1 0.000000322 -0.000001601 0.000000058 41 1 -0.000000764 0.000003479 0.000000991 42 1 0.000000422 -0.000003137 0.000003422 43 1 0.000000914 -0.000003730 -0.000002027 44 1 -0.000000584 0.000001018 0.000006220 45 1 0.000000631 -0.000002360 -0.000002405 46 1 -0.000000327 0.000001932 -0.000000742 47 1 0.000000341 -0.000000963 -0.000002166 48 1 -0.000000642 0.000003350 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001705 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 0.000000037 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= -6.68D-11 DEPred=-3.27D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.32062124D-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: 0.74364 0.25636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 -0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 -0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 0.00000 -0.00000 0.00000 -0.00000 2.10964 A59 2.25225 -0.00000 0.00000 -0.00000 0.00000 2.25225 A60 2.06664 0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 -0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 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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 0.000004 0.000004 NO Predicted change in Energy=-3.862417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550688 2.613048 2 9 0 -3.555464 -0.924313 1.740442 3 9 0 -6.938792 -0.986703 -1.491158 4 8 0 -0.783502 0.306833 -1.221854 5 7 0 -2.203797 2.004644 0.784509 6 7 0 1.569208 -1.036959 0.238664 7 7 0 -1.994675 2.742613 -0.325274 8 7 0 -3.829748 3.466277 0.764834 9 7 0 8.696827 0.780370 -1.731163 10 6 0 -1.506665 -0.179492 -0.116709 11 6 0 -0.867564 -1.537865 0.290943 12 6 0 -1.387747 0.834056 1.046922 13 6 0 -2.976275 -0.397508 -0.489790 14 6 0 -0.783448 -2.491114 -0.903820 15 6 0 0.498722 -1.349539 0.899589 16 6 0 -3.934629 -0.764342 0.453188 17 6 0 -3.420322 -0.237567 -1.803043 18 6 0 2.669100 -0.932657 1.066647 19 6 0 -5.270063 -0.968438 0.152972 20 6 0 -4.752092 -0.433344 -2.158069 21 6 0 -3.306631 2.438563 1.412949 22 6 0 2.416191 -1.173726 2.389662 23 6 0 -5.651859 -0.795510 -1.168849 24 6 0 3.973887 -0.574166 0.479463 25 6 0 -2.993510 3.608024 -0.292551 26 6 0 5.158058 -0.666313 1.223150 27 6 0 4.034270 -0.132092 -0.848439 28 6 0 6.375312 -0.316788 0.660596 29 6 0 5.247080 0.218441 -1.422367 30 6 0 6.420963 0.127767 -0.666400 31 6 0 7.681624 0.489243 -1.256110 32 1 0 -1.519494 -1.969447 1.057597 33 1 0 -0.343417 1.144270 1.131760 34 1 0 -1.718798 0.407341 1.993577 35 1 0 -0.125088 -2.073215 -1.666108 36 1 0 -1.773492 -2.650956 -1.336817 37 1 0 -0.383523 -3.455369 -0.583237 38 1 0 -1.026489 1.241713 -1.341698 39 1 0 -2.695104 0.039296 -2.559136 40 1 0 -5.980300 -1.248917 0.920493 41 1 0 -5.093692 -0.310199 -3.178595 42 1 0 -3.674694 1.985490 2.323012 43 1 0 3.095481 -1.143379 3.228635 44 1 0 -3.115068 4.364814 -1.054117 45 1 0 5.135321 -1.024796 2.246441 46 1 0 3.117412 -0.064978 -1.421965 47 1 0 7.289516 -0.391292 1.238481 48 1 0 5.290754 0.562730 -2.449525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531282 4.239657 6.295503 0.000000 5 N 4.975447 3.364461 6.045411 2.987523 0.000000 6 N 2.561246 5.341375 8.682216 3.078008 4.876973 7 N 5.885777 4.488829 6.301696 2.864231 1.349055 8 N 7.044966 4.506032 5.880875 4.817534 2.186429 9 N 9.345263 12.848214 15.736986 9.505802 11.253935 10 C 3.802579 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114851 6.351337 2.387160 3.818180 12 C 3.569760 2.876078 6.369546 2.406330 1.450887 13 C 4.990074 2.363666 4.129338 2.416664 2.826817 14 C 3.953258 4.138969 6.363685 2.815964 5.007962 15 C 1.744572 4.162244 7.820738 2.981306 4.308991 16 C 5.225165 1.351436 3.585376 3.725961 3.282200 17 C 6.219562 3.611948 3.610832 2.754446 3.633575 18 C 2.535023 6.260932 9.942680 4.323660 5.696707 19 C 6.536533 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593077 21 C 5.820143 3.387935 5.775715 4.225239 1.341441 22 C 1.715290 6.012017 10.129731 5.047092 5.832910 23 C 7.480436 3.588236 1.340386 4.991880 4.852381 24 C 3.981070 7.642238 11.096851 5.128683 6.701276 25 C 7.009083 4.999093 6.173608 4.079902 2.086752 26 C 4.698521 8.732675 12.401770 6.498246 7.843681 27 C 4.972875 8.058162 11.025041 4.852115 6.793058 28 C 6.073787 10.007770 13.503489 7.428401 8.888505 29 C 6.290303 9.423058 12.245513 6.034563 7.973481 30 C 6.755980 10.316436 13.431506 7.228065 8.945071 31 C 8.189681 11.715358 14.696607 8.467161 10.206964 32 H 2.789429 2.388254 6.068833 3.304396 4.041813 33 H 3.266454 3.868691 7.410784 2.536627 2.078904 34 H 3.217332 2.282700 6.429236 3.350206 2.061176 35 H 4.400423 4.969109 6.902006 2.509083 5.191868 36 H 4.818664 3.953004 5.428986 3.121187 5.134179 37 H 3.891876 4.676210 7.063298 3.836923 5.915731 38 H 5.159579 4.537287 6.320088 0.973348 2.547326 39 H 6.418892 4.489447 4.494679 2.348217 3.909467 40 H 6.953990 2.580216 2.608357 5.832385 4.986595 41 H 8.325986 5.190396 2.590270 4.773604 5.423668 42 H 5.677657 2.969942 5.834053 4.872675 2.128591 43 H 2.451436 6.818927 11.089979 6.079184 6.630698 44 H 7.964952 5.998197 6.591708 4.683113 3.127517 45 H 4.424200 8.706082 12.639435 6.988188 8.073253 46 H 4.904730 7.434147 10.098594 3.923699 6.121039 47 H 6.774717 10.869667 14.500007 8.468427 9.801510 48 H 7.116442 9.900641 12.364507 6.202359 8.288932 6 7 8 9 10 6 N 0.000000 7 N 5.225367 0.000000 8 N 7.050157 2.253778 0.000000 9 N 7.614843 10.960617 13.052171 0.000000 10 C 3.212870 2.969908 4.411968 10.374923 0.000000 11 C 2.488272 4.469071 5.834427 10.046924 1.555573 12 C 3.591318 2.427730 3.601601 10.460366 1.547726 13 C 4.647683 3.294080 4.151064 11.797869 1.531821 14 C 2.992462 5.403118 6.896003 10.062937 2.546799 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514759 4.082666 4.243379 12.911669 2.561610 17 C 5.450046 3.619080 4.525492 12.160043 2.551310 18 C 1.380652 6.098841 7.853454 6.862630 4.405065 19 C 6.840151 4.972804 4.702720 14.201489 3.854650 20 C 6.787305 4.587939 4.959952 13.510320 3.842446 21 C 6.101803 2.198885 1.322839 12.518707 3.526179 22 C 2.315789 6.493407 7.948676 7.761834 4.760167 23 C 7.360924 5.157996 5.022156 14.445912 4.320777 24 C 2.460618 6.875490 8.792232 5.387744 5.526992 25 C 6.532722 1.321998 1.355526 12.113183 4.072703 26 C 3.739844 8.073413 9.902980 4.831536 6.815478 27 C 2.842025 6.699687 8.797368 4.832310 5.589242 28 C 4.878044 8.965967 10.884195 3.509087 7.921402 29 C 4.226322 7.747134 9.885399 3.508827 6.890295 30 C 5.071021 8.819114 10.875255 2.595990 7.952601 31 C 6.474973 9.978723 12.060623 1.158044 9.282785 32 H 3.328704 4.933725 5.913551 10.941292 2.140817 33 H 3.035377 2.721085 4.204861 9.489718 2.159668 34 H 3.997088 3.302526 3.914461 11.067885 2.200609 35 H 2.751840 5.337171 7.093656 9.272182 2.809908 36 H 4.032464 5.492060 6.787169 11.025292 2.769115 37 H 3.215181 6.409161 7.848754 10.085235 3.494348 38 H 3.798359 2.055043 4.152640 9.742042 1.936748 39 H 5.212521 3.576124 4.907177 11.445996 2.725016 40 H 7.583198 5.776630 5.184801 15.052154 4.715175 41 H 7.523302 5.202403 5.604458 13.909090 4.717944 42 H 6.401423 3.226317 2.155155 13.074524 3.916597 43 H 3.358685 7.323995 8.676292 7.724991 5.770628 44 H 7.265870 2.101910 2.150981 12.362341 4.910846 45 H 4.092490 8.464274 10.135944 5.635980 7.100351 46 H 2.469690 5.934537 8.094126 5.651556 4.806130 47 H 5.842811 9.922848 11.778931 3.488853 8.902483 48 H 4.861612 7.895684 10.096844 3.487799 7.224807 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494033 17 C 3.548538 3.660879 1.395490 3.583320 4.888722 18 C 3.670966 4.424893 5.880403 4.269850 2.216357 19 C 4.441315 4.372700 2.449605 4.854386 5.829370 20 C 4.723048 4.816335 2.436794 4.643026 6.144895 21 C 4.797908 2.527950 3.431158 6.002965 5.393882 22 C 3.914111 4.506005 6.162179 4.777052 2.434731 23 C 5.056833 5.074227 2.788956 5.162048 6.512683 24 C 4.940031 5.572452 7.019645 5.312288 3.585315 25 C 5.598239 3.473840 4.010422 6.515942 6.180155 26 C 6.159280 6.717866 8.317079 6.569277 4.720265 27 C 5.225166 5.824440 7.024729 5.364555 4.127696 28 C 7.354382 7.857403 9.422425 7.643490 5.971432 29 C 6.588544 7.106146 8.298956 6.631580 5.513342 30 C 7.537471 8.025601 9.413564 7.669319 6.301404 31 C 8.921388 9.363565 10.722145 8.981319 7.721544 32 H 1.095004 2.806618 2.643409 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721652 1.089879 2.897609 4.203669 3.033288 35 H 2.160537 4.172178 3.510127 1.090486 2.737818 36 H 2.170087 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766272 3.750229 39 H 3.735009 3.917203 2.133553 3.577356 4.908378 40 H 5.159447 5.044433 3.426071 5.646100 6.479838 41 H 5.604018 5.735707 3.423558 5.339400 6.999065 42 H 4.941995 2.860827 3.752109 6.229906 5.528649 43 H 4.948876 5.363717 7.158856 5.825775 3.494297 44 H 6.457714 4.456933 4.797649 7.243120 7.037775 45 H 6.334180 6.888004 8.583615 6.863385 4.839165 46 H 4.580773 5.215374 6.173536 4.622912 3.727901 47 H 8.291587 8.765448 10.410256 8.612285 6.866438 48 H 7.060280 7.543285 8.550228 6.972166 6.151171 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767521 0.000000 19 C 1.383895 2.789571 7.991645 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402077 4.185356 6.869819 4.129196 4.805141 22 C 6.652100 7.247072 1.368373 8.007710 8.521402 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910846 7.745803 1.475049 9.258113 9.116969 25 C 4.534250 4.153592 7.384468 5.130807 4.785961 26 C 9.125756 9.106606 2.508056 10.487243 10.473681 27 C 8.099218 7.516205 2.484381 9.395366 8.888534 28 C 10.321735 10.101002 3.778913 11.674634 11.479442 29 C 9.422705 8.687734 3.763801 10.700499 10.047364 30 C 10.454073 9.913442 4.266665 11.770859 11.286146 31 C 11.808070 11.139147 5.704595 13.109407 12.500480 32 H 2.765947 3.846533 4.315013 3.985866 4.811425 33 H 4.123114 4.471005 3.659662 5.449165 5.722609 34 H 2.942031 4.210156 4.680646 4.229902 5.209970 35 H 4.551612 3.774510 4.071402 5.567796 4.933596 36 H 3.381411 2.958693 5.335337 4.156482 3.803198 37 H 4.574512 4.589588 4.290071 5.532187 5.540498 38 H 3.962721 2.851587 4.917864 5.012657 4.165621 39 H 3.355049 1.083638 6.547189 3.873173 2.148358 40 H 2.153591 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335474 4.693721 7.094911 3.997495 5.204963 43 H 7.567643 8.282147 2.213683 8.914742 9.544900 44 H 5.408502 4.672898 8.125112 5.877469 5.188533 45 H 9.249194 9.498267 2.735443 10.614038 10.840224 46 H 7.330525 6.551105 2.673395 8.581748 7.912435 47 H 11.257766 11.134412 4.655195 12.619606 12.511540 48 H 9.761894 8.771617 4.633867 10.984003 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756575 8.826068 0.000000 24 C 7.934348 2.536682 9.768363 0.000000 25 C 2.091511 7.702225 5.217838 8.162802 0.000000 26 C 9.018161 3.022591 11.072157 1.401365 9.328203 27 C 8.100059 3.766760 9.714107 1.400857 7.980424 28 C 10.094455 4.404391 12.174929 2.421961 10.202327 29 C 9.280837 4.948094 10.948938 2.422024 8.981820 30 C 10.212226 5.203038 12.118496 2.791754 10.044116 31 C 11.474558 6.616790 13.395521 4.229700 11.163052 32 H 4.769768 4.230506 4.838556 5.697218 5.924847 33 H 3.245751 3.817180 6.102058 4.692295 3.888668 34 H 2.642764 4.444636 5.188136 5.971814 4.134688 35 H 6.321309 4.869954 5.694295 4.863355 6.510836 36 H 5.984558 5.798473 4.302630 6.375288 6.461715 37 H 6.875155 4.677866 5.930696 5.330825 7.535785 38 H 3.770885 5.622227 5.057095 5.622971 3.251047 39 H 4.680589 7.217158 3.372270 7.354241 4.238192 40 H 4.581324 8.524387 2.163054 9.986773 5.829431 41 H 5.641946 9.388796 2.141532 9.781209 5.300234 42 H 1.081185 6.861775 4.882237 8.273530 3.152428 43 H 7.557384 1.079922 9.796674 2.941692 8.488251 44 H 3.135850 8.551600 5.751297 8.774888 1.080504 45 H 9.162757 2.726969 11.317245 2.161992 9.694710 46 H 7.454715 4.031071 8.803287 2.146683 7.218717 47 H 10.968904 5.068207 13.169580 3.406310 11.139085 48 H 9.610020 5.890342 11.100709 3.406705 9.086000 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805532 6.152491 8.075696 7.531507 8.391742 33 H 5.792477 4.971361 6.891880 6.215656 7.072729 34 H 7.002674 6.439397 8.235037 7.760659 8.567926 35 H 6.183754 4.662274 7.124169 5.845621 6.978146 36 H 7.651054 6.349274 8.708674 7.584800 8.678701 37 H 6.461501 5.534564 7.555109 6.775302 7.690697 38 H 6.961869 5.267060 7.824625 6.356985 7.560519 39 H 8.745040 6.945526 9.631507 8.025125 9.310906 40 H 11.157690 10.230739 12.393449 11.562708 12.577950 41 H 11.162462 9.422368 12.094523 10.502160 11.793652 42 H 9.287586 8.600603 10.443502 9.836076 10.691586 43 H 2.916126 4.304249 4.246808 5.302429 5.276926 44 H 9.946999 8.448520 10.720306 9.340960 10.442164 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800968 0.000000 33 H 8.398349 3.329248 0.000000 34 H 9.946614 2.562207 1.782545 0.000000 35 H 8.226727 3.061651 4.269420 4.699614 0.000000 36 H 9.963262 2.502436 4.747918 4.521913 1.777485 37 H 9.003296 2.488118 4.909125 4.831507 1.774753 38 H 8.740982 4.038715 2.567893 3.507068 3.450582 39 H 10.467895 4.300915 4.513769 4.670742 3.444588 40 H 13.942991 4.520703 6.127514 4.696285 6.453951 41 H 12.943869 5.785613 6.577214 6.217405 5.484785 42 H 12.000618 4.678428 3.636501 2.534681 6.707151 43 H 6.618996 5.166603 4.632089 5.206475 5.932551 44 H 11.472986 6.864987 4.778285 5.186482 7.124797 45 H 4.587356 6.825854 5.996993 7.006705 6.639211 46 H 4.600729 5.592506 4.467787 5.939524 3.821835 47 H 2.674337 8.951087 7.786592 9.075115 8.138910 48 H 2.673181 8.067919 6.701319 8.300550 6.073985 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801172 0.000000 39 H 3.095302 4.632523 2.390030 0.000000 40 H 4.975781 6.201093 5.988405 4.955787 0.000000 41 H 4.460383 6.230061 4.724909 2.501819 4.297649 42 H 6.205284 6.991498 4.582171 5.346274 4.212394 43 H 6.842736 5.655010 6.600548 8.272115 9.365279 44 H 7.148480 8.296886 3.768106 4.599082 6.604742 45 H 7.950838 6.661262 7.481958 9.248860 11.196669 46 H 5.533125 4.945176 4.345779 5.923628 9.468748 47 H 9.688981 8.460660 8.858892 10.691115 13.301303 48 H 7.840247 7.198999 6.449485 8.003745 11.902763 41 42 43 44 45 41 H 0.000000 42 H 6.127922 0.000000 43 H 10.431171 7.513005 0.000000 44 H 5.503099 4.168857 9.340935 0.000000 45 H 11.600619 9.310427 2.267094 10.392809 0.000000 46 H 8.400482 8.022591 4.774046 7.655205 4.295394 47 H 13.147660 11.271167 4.702795 11.667558 2.461273 48 H 10.446543 10.255760 6.322305 9.330640 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728136092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000003177 -0.000001944 2 9 0.000000492 -0.000002401 -0.000000147 3 9 -0.000000302 0.000001267 0.000000613 4 8 -0.000000338 0.000001423 0.000000688 5 7 0.000000001 -0.000001107 0.000003082 6 7 0.000000166 -0.000000188 -0.000001541 7 7 -0.000000300 0.000000171 0.000003973 8 7 -0.000000108 -0.000001233 0.000005313 9 7 -0.000000520 0.000002747 -0.000001068 10 6 -0.000000034 0.000000005 0.000000270 11 6 0.000000181 -0.000000450 -0.000001558 12 6 0.000000178 -0.000001382 0.000001472 13 6 -0.000000114 0.000000354 0.000000355 14 6 -0.000000045 0.000001032 -0.000002748 15 6 0.000000338 -0.000001060 -0.000001676 16 6 0.000000195 -0.000000861 0.000000108 17 6 -0.000000413 0.000001917 0.000000695 18 6 0.000000331 -0.000001134 -0.000001747 19 6 0.000000113 -0.000000600 0.000000246 20 6 -0.000000485 0.000002252 0.000000743 21 6 0.000000238 -0.000002041 0.000003929 22 6 0.000000698 -0.000002750 -0.000001928 23 6 -0.000000242 0.000000977 0.000000524 24 6 0.000000171 -0.000000300 -0.000001581 25 6 -0.000000318 0.000000102 0.000005207 26 6 0.000000256 -0.000001205 -0.000002015 27 6 -0.000000239 0.000001347 -0.000000938 28 6 0.000000192 -0.000000468 -0.000001680 29 6 -0.000000569 0.000002185 -0.000001007 30 6 -0.000000288 0.000001246 -0.000001264 31 6 -0.000000040 0.000002178 -0.000001342 32 1 0.000000414 -0.000001430 -0.000001939 33 1 0.000000182 -0.000001427 0.000001589 34 1 0.000000466 -0.000002583 0.000001022 35 1 -0.000000257 0.000002001 -0.000002396 36 1 -0.000000127 0.000001479 -0.000002693 37 1 0.000000117 0.000000660 -0.000004020 38 1 -0.000000412 0.000001536 0.000001868 39 1 -0.000000645 0.000002887 0.000000818 40 1 0.000000315 -0.000001595 0.000000058 41 1 -0.000000767 0.000003468 0.000000980 42 1 0.000000423 -0.000003127 0.000003440 43 1 0.000000874 -0.000003736 -0.000002056 44 1 -0.000000598 0.000001037 0.000006195 45 1 0.000000651 -0.000002419 -0.000002455 46 1 -0.000000334 0.000001998 -0.000000731 47 1 0.000000377 -0.000001024 -0.000002195 48 1 -0.000000625 0.000003430 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000085 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= 8.28D-11 DEPred=-3.86D-12 R=-2.14D+01 Trust test=-2.14D+01 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.81876897D-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: 0.29560 0.70440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 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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=-6.690377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550688 2.613048 2 9 0 -3.555463 -0.924311 1.740443 3 9 0 -6.938792 -0.986705 -1.491157 4 8 0 -0.783502 0.306833 -1.221854 5 7 0 -2.203797 2.004645 0.784508 6 7 0 1.569208 -1.036958 0.238664 7 7 0 -1.994675 2.742613 -0.325276 8 7 0 -3.829749 3.466276 0.764831 9 7 0 8.696827 0.780370 -1.731163 10 6 0 -1.506665 -0.179491 -0.116708 11 6 0 -0.867564 -1.537864 0.290944 12 6 0 -1.387747 0.834057 1.046922 13 6 0 -2.976275 -0.397508 -0.489790 14 6 0 -0.783448 -2.491114 -0.903819 15 6 0 0.498722 -1.349538 0.899589 16 6 0 -3.934629 -0.764342 0.453189 17 6 0 -3.420322 -0.237568 -1.803042 18 6 0 2.669101 -0.932657 1.066648 19 6 0 -5.270062 -0.968438 0.152973 20 6 0 -4.752092 -0.433346 -2.158068 21 6 0 -3.306631 2.438563 1.412947 22 6 0 2.416191 -1.173726 2.389662 23 6 0 -5.651859 -0.795511 -1.168848 24 6 0 3.973887 -0.574166 0.479463 25 6 0 -2.993511 3.608024 -0.292554 26 6 0 5.158059 -0.666318 1.223148 27 6 0 4.034269 -0.132086 -0.848438 28 6 0 6.375313 -0.316793 0.660594 29 6 0 5.247080 0.218446 -1.422365 30 6 0 6.420964 0.127767 -0.666399 31 6 0 7.681625 0.489244 -1.256110 32 1 0 -1.519494 -1.969446 1.057598 33 1 0 -0.343417 1.144271 1.131759 34 1 0 -1.718798 0.407343 1.993577 35 1 0 -0.125088 -2.073215 -1.666108 36 1 0 -1.773492 -2.650956 -1.336816 37 1 0 -0.383524 -3.455369 -0.583236 38 1 0 -1.026488 1.241713 -1.341698 39 1 0 -2.695104 0.039295 -2.559136 40 1 0 -5.980300 -1.248916 0.920494 41 1 0 -5.093692 -0.310201 -3.178595 42 1 0 -3.674695 1.985490 2.323011 43 1 0 3.095481 -1.143380 3.228635 44 1 0 -3.115068 4.364813 -1.054120 45 1 0 5.135322 -1.024805 2.246438 46 1 0 3.117411 -0.064969 -1.421962 47 1 0 7.289518 -0.391301 1.238478 48 1 0 5.290753 0.562739 -2.449522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531282 4.239657 6.295503 0.000000 5 N 4.975449 3.364461 6.045412 2.987523 0.000000 6 N 2.561246 5.341375 8.682216 3.078008 4.876973 7 N 5.885778 4.488829 6.301697 2.864231 1.349055 8 N 7.044968 4.506030 5.880874 4.817533 2.186429 9 N 9.345263 12.848214 15.736986 9.505802 11.253935 10 C 3.802580 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114851 6.351336 2.387160 3.818180 12 C 3.569761 2.876078 6.369546 2.406330 1.450887 13 C 4.990074 2.363666 4.129338 2.416664 2.826816 14 C 3.953257 4.138969 6.363684 2.815963 5.007962 15 C 1.744572 4.162244 7.820738 2.981307 4.308991 16 C 5.225165 1.351436 3.585376 3.725961 3.282200 17 C 6.219562 3.611948 3.610832 2.754446 3.633575 18 C 2.535022 6.260932 9.942680 4.323661 5.696708 19 C 6.536533 2.337062 2.342682 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593077 21 C 5.820144 3.387933 5.775714 4.225238 1.341441 22 C 1.715290 6.012017 10.129731 5.047093 5.832912 23 C 7.480436 3.588236 1.340386 4.991880 4.852381 24 C 3.981070 7.642238 11.096851 5.128683 6.701276 25 C 7.009084 4.999092 6.173607 4.079902 2.086752 26 C 4.698521 8.732676 12.401770 6.498247 7.843684 27 C 4.972875 8.058161 11.025041 4.852114 6.793055 28 C 6.073787 10.007771 13.503489 7.428402 8.888507 29 C 6.290303 9.423058 12.245513 6.034562 7.973479 30 C 6.755980 10.316436 13.431506 7.228065 8.945071 31 C 8.189681 11.715358 14.696607 8.467161 10.206965 32 H 2.789429 2.388254 6.068832 3.304396 4.041813 33 H 3.266456 3.868691 7.410784 2.536627 2.078904 34 H 3.217333 2.282700 6.429236 3.350206 2.061176 35 H 4.400423 4.969109 6.902005 2.509083 5.191868 36 H 4.818664 3.953005 5.428985 3.121187 5.134179 37 H 3.891875 4.676210 7.063297 3.836923 5.915731 38 H 5.159579 4.537286 6.320089 0.973348 2.547326 39 H 6.418892 4.489447 4.494679 2.348217 3.909468 40 H 6.953990 2.580216 2.608357 5.832386 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423669 42 H 5.677659 2.969940 5.834051 4.872674 2.128591 43 H 2.451436 6.818928 11.089979 6.079185 6.630699 44 H 7.964954 5.998196 6.591708 4.683112 3.127517 45 H 4.424200 8.706083 12.639435 6.988190 8.073257 46 H 4.904730 7.434146 10.098594 3.923697 6.121034 47 H 6.774717 10.869668 14.500007 8.468428 9.801514 48 H 7.116442 9.900640 12.364507 6.202357 8.288928 6 7 8 9 10 6 N 0.000000 7 N 5.225367 0.000000 8 N 7.050157 2.253778 0.000000 9 N 7.614844 10.960617 13.052171 0.000000 10 C 3.212870 2.969908 4.411967 10.374923 0.000000 11 C 2.488272 4.469071 5.834427 10.046925 1.555573 12 C 3.591318 2.427730 3.601601 10.460366 1.547726 13 C 4.647683 3.294080 4.151062 11.797869 1.531821 14 C 2.992462 5.403118 6.896002 10.062938 2.546799 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514759 4.082666 4.243377 12.911669 2.561610 17 C 5.450046 3.619081 4.525491 12.160044 2.551310 18 C 1.380652 6.098841 7.853455 6.862630 4.405066 19 C 6.840151 4.972804 4.702718 14.201489 3.854650 20 C 6.787305 4.587940 4.959951 13.510321 3.842446 21 C 6.101803 2.198885 1.322839 12.518708 3.526179 22 C 2.315789 6.493408 7.948677 7.761834 4.760167 23 C 7.360924 5.157997 5.022154 14.445912 4.320777 24 C 2.460618 6.875490 8.792232 5.387744 5.526992 25 C 6.532722 1.321998 1.355526 12.113183 4.072702 26 C 3.739844 8.073415 9.902984 4.831536 6.815479 27 C 2.842025 6.699684 8.797365 4.832311 5.589242 28 C 4.878043 8.965970 10.884199 3.509087 7.921403 29 C 4.226322 7.747131 9.885396 3.508827 6.890294 30 C 5.071021 8.819114 10.875255 2.595990 7.952601 31 C 6.474973 9.978723 12.060624 1.158044 9.282785 32 H 3.328704 4.933725 5.913550 10.941293 2.140817 33 H 3.035378 2.721085 4.204861 9.489718 2.159668 34 H 3.997088 3.302525 3.914461 11.067885 2.200609 35 H 2.751840 5.337171 7.093655 9.272182 2.809908 36 H 4.032465 5.492060 6.787168 11.025293 2.769115 37 H 3.215181 6.409160 7.848754 10.085236 3.494348 38 H 3.798359 2.055043 4.152640 9.742042 1.936748 39 H 5.212520 3.576124 4.907176 11.445996 2.725016 40 H 7.583198 5.776630 5.184799 15.052154 4.715175 41 H 7.523302 5.202404 5.604457 13.909091 4.717944 42 H 6.401423 3.226317 2.155155 13.074524 3.916597 43 H 3.358685 7.323996 8.676294 7.724990 5.770628 44 H 7.265870 2.101910 2.150981 12.362341 4.910846 45 H 4.092490 8.464279 10.135950 5.635981 7.100352 46 H 2.469691 5.934531 8.094120 5.651556 4.806129 47 H 5.842811 9.922852 11.778936 3.488853 8.902484 48 H 4.861612 7.895679 10.096839 3.487799 7.224806 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507533 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840983 4.494033 17 C 3.548538 3.660879 1.395490 3.583319 4.888722 18 C 3.670966 4.424893 5.880404 4.269850 2.216357 19 C 4.441315 4.372700 2.449605 4.854386 5.829370 20 C 4.723048 4.816336 2.436794 4.643025 6.144895 21 C 4.797908 2.527950 3.431157 6.002964 5.393883 22 C 3.914111 4.506006 6.162179 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162048 6.512682 24 C 4.940031 5.572452 7.019645 5.312287 3.585315 25 C 5.598239 3.473839 4.010421 6.515942 6.180155 26 C 6.159280 6.717869 8.317079 6.569275 4.720265 27 C 5.225167 5.824438 7.024728 5.364557 4.127696 28 C 7.354381 7.857405 9.422425 7.643489 5.971432 29 C 6.588545 7.106144 8.298955 6.631581 5.513342 30 C 7.537471 8.025601 9.413565 7.669319 6.301404 31 C 8.921388 9.363565 10.722145 8.981319 7.721544 32 H 1.095004 2.806618 2.643409 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189658 2.642383 34 H 2.721652 1.089879 2.897609 4.203669 3.033288 35 H 2.160537 4.172178 3.510127 1.090486 2.737818 36 H 2.170087 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766272 3.750230 39 H 3.735009 3.917204 2.133553 3.577355 4.908377 40 H 5.159447 5.044433 3.426071 5.646100 6.479837 41 H 5.604017 5.735707 3.423558 5.339399 6.999064 42 H 4.941994 2.860827 3.752108 6.229905 5.528649 43 H 4.948876 5.363718 7.158857 5.825775 3.494297 44 H 6.457714 4.456933 4.797648 7.243119 7.037775 45 H 6.334179 6.888007 8.583615 6.863382 4.839164 46 H 4.580774 5.215370 6.173535 4.622916 3.727901 47 H 8.291586 8.765450 10.410257 8.612283 6.866437 48 H 7.060280 7.543282 8.550227 6.972169 6.151171 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767521 0.000000 19 C 1.383895 2.789571 7.991645 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402075 4.185355 6.869820 4.129195 4.805140 22 C 6.652101 7.247072 1.368373 8.007710 8.521403 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910846 7.745803 1.475049 9.258113 9.116969 25 C 4.534249 4.153591 7.384468 5.130807 4.785961 26 C 9.125756 9.106606 2.508056 10.487243 10.473681 27 C 8.099217 7.516204 2.484381 9.395365 8.888534 28 C 10.321736 10.101003 3.778912 11.674635 11.479442 29 C 9.422704 8.687734 3.763801 10.700498 10.047364 30 C 10.454073 9.913442 4.266665 11.770859 11.286146 31 C 11.808070 11.139148 5.704595 13.109407 12.500480 32 H 2.765947 3.846532 4.315013 3.985866 4.811424 33 H 4.123114 4.471005 3.659663 5.449165 5.722609 34 H 2.942031 4.210156 4.680646 4.229902 5.209970 35 H 4.551612 3.774509 4.071402 5.567796 4.933595 36 H 3.381411 2.958692 5.335337 4.156482 3.803197 37 H 4.574511 4.589588 4.290071 5.532187 5.540497 38 H 3.962721 2.851588 4.917865 5.012657 4.165622 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153591 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335472 4.693720 7.094912 3.997493 5.204961 43 H 7.567643 8.282148 2.213683 8.914742 9.544901 44 H 5.408501 4.672898 8.125112 5.877468 5.188533 45 H 9.249195 9.498267 2.735442 10.614038 10.840224 46 H 7.330524 6.551104 2.673395 8.581747 7.912435 47 H 11.257767 11.134413 4.655195 12.619606 12.511541 48 H 9.761893 8.771617 4.633867 10.984002 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756574 8.826068 0.000000 24 C 7.934348 2.536681 9.768363 0.000000 25 C 2.091511 7.702226 5.217837 8.162803 0.000000 26 C 9.018165 3.022591 11.072157 1.401365 9.328207 27 C 8.100057 3.766760 9.714107 1.400857 7.980421 28 C 10.094458 4.404391 12.174929 2.421961 10.202330 29 C 9.280835 4.948093 10.948938 2.422024 8.981817 30 C 10.212226 5.203038 12.118496 2.791754 10.044116 31 C 11.474558 6.616790 13.395522 4.229701 11.163052 32 H 4.769767 4.230506 4.838556 5.697218 5.924846 33 H 3.245751 3.817181 6.102058 4.692295 3.888668 34 H 2.642764 4.444637 5.188136 5.971814 4.134688 35 H 6.321309 4.869954 5.694295 4.863355 6.510835 36 H 5.984557 5.798473 4.302629 6.375288 6.461714 37 H 6.875154 4.677865 5.930695 5.330825 7.535784 38 H 3.770885 5.622227 5.057095 5.622971 3.251047 39 H 4.680588 7.217158 3.372270 7.354241 4.238191 40 H 4.581323 8.524387 2.163054 9.986773 5.829431 41 H 5.641945 9.388797 2.141532 9.781209 5.300233 42 H 1.081185 6.861777 4.882235 8.273531 3.152428 43 H 7.557386 1.079922 9.796675 2.941692 8.488253 44 H 3.135850 8.551601 5.751297 8.774889 1.080504 45 H 9.162762 2.726970 11.317245 2.161992 9.694715 46 H 7.454710 4.031071 8.803286 2.146683 7.218711 47 H 10.968908 5.068207 13.169580 3.406310 11.139090 48 H 9.610016 5.890341 11.100709 3.406705 9.085995 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455195 1.437947 32 H 6.805532 6.152491 8.075695 7.531508 8.391742 33 H 5.792480 4.971358 6.891882 6.215654 7.072729 34 H 7.002676 6.439395 8.235038 7.760657 8.567926 35 H 6.183753 4.662276 7.124168 5.845623 6.978147 36 H 7.651052 6.349276 8.708673 7.584802 8.678702 37 H 6.461499 5.534567 7.555107 6.775304 7.690697 38 H 6.961871 5.267058 7.824627 6.356984 7.560519 39 H 8.745041 6.945526 9.631507 8.025125 9.310906 40 H 11.157691 10.230739 12.393449 11.562707 12.577950 41 H 11.162462 9.422368 12.094523 10.502160 11.793652 42 H 9.287590 8.600601 10.443505 9.836074 10.691587 43 H 2.916126 4.304249 4.246808 5.302428 5.276925 44 H 9.947003 8.448517 10.720309 9.340958 10.442164 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398349 3.329249 0.000000 34 H 9.946613 2.562207 1.782545 0.000000 35 H 8.226728 3.061651 4.269420 4.699614 0.000000 36 H 9.963262 2.502436 4.747918 4.521913 1.777485 37 H 9.003296 2.488118 4.909125 4.831507 1.774753 38 H 8.740982 4.038715 2.567892 3.507068 3.450582 39 H 10.467895 4.300914 4.513769 4.670742 3.444588 40 H 13.942991 4.520702 6.127514 4.696285 6.453951 41 H 12.943870 5.785612 6.577214 6.217406 5.484784 42 H 12.000619 4.678427 3.636501 2.534681 6.707150 43 H 6.618996 5.166603 4.632090 5.206476 5.932551 44 H 11.472986 6.864987 4.778285 5.186482 7.124796 45 H 4.587357 6.825853 5.996998 7.006708 6.639208 46 H 4.600729 5.592507 4.467782 5.939520 3.821840 47 H 2.674337 8.951086 7.786595 9.075117 8.138908 48 H 2.673181 8.067919 6.701315 8.300547 6.073988 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801172 0.000000 39 H 3.095301 4.632522 2.390030 0.000000 40 H 4.975781 6.201092 5.988405 4.955787 0.000000 41 H 4.460382 6.230060 4.724909 2.501819 4.297649 42 H 6.205283 6.991497 4.582171 5.346273 4.212393 43 H 6.842735 5.655009 6.600549 8.272116 9.365279 44 H 7.148479 8.296886 3.768105 4.599081 6.604741 45 H 7.950835 6.661257 7.481961 9.248861 11.196669 46 H 5.533128 4.945181 4.345775 5.923628 9.468747 47 H 9.688979 8.460657 8.858894 10.691116 13.301303 48 H 7.840250 7.199002 6.449482 8.003745 11.902762 41 42 43 44 45 41 H 0.000000 42 H 6.127920 0.000000 43 H 10.431171 7.513007 0.000000 44 H 5.503099 4.168857 9.340937 0.000000 45 H 11.600619 9.310432 2.267095 10.392815 0.000000 46 H 8.400482 8.022587 4.774045 7.655199 4.295394 47 H 13.147661 11.271171 4.702796 11.667564 2.461274 48 H 10.446544 10.255757 6.322304 9.330635 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728210680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3501 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2310 1082. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000757 -0.000003145 -0.000001982 2 9 0.000000494 -0.000002419 -0.000000140 3 9 -0.000000287 0.000001277 0.000000614 4 8 -0.000000327 0.000001409 0.000000679 5 7 0.000000031 -0.000001170 0.000003103 6 7 0.000000126 -0.000000215 -0.000001564 7 7 -0.000000278 0.000000216 0.000003898 8 7 -0.000000032 -0.000001243 0.000005289 9 7 -0.000000444 0.000002754 -0.000001106 10 6 0.000000004 -0.000000002 0.000000260 11 6 0.000000191 -0.000000446 -0.000001553 12 6 0.000000201 -0.000001417 0.000001464 13 6 -0.000000096 0.000000361 0.000000359 14 6 -0.000000040 0.000001021 -0.000002751 15 6 0.000000319 -0.000001081 -0.000001661 16 6 0.000000158 -0.000000876 0.000000146 17 6 -0.000000444 0.000001927 0.000000647 18 6 0.000000313 -0.000001128 -0.000001695 19 6 0.000000108 -0.000000607 0.000000221 20 6 -0.000000501 0.000002257 0.000000759 21 6 0.000000139 -0.000001969 0.000003909 22 6 0.000000680 -0.000002757 -0.000001891 23 6 -0.000000232 0.000000976 0.000000523 24 6 0.000000147 -0.000000306 -0.000001579 25 6 -0.000000388 0.000000117 0.000005291 26 6 0.000000389 -0.000001124 -0.000001968 27 6 -0.000000185 0.000001331 -0.000001081 28 6 0.000000212 -0.000000311 -0.000001967 29 6 -0.000000260 0.000002112 -0.000000864 30 6 -0.000000094 0.000001300 -0.000001361 31 6 -0.000000578 0.000002034 -0.000001091 32 1 0.000000410 -0.000001427 -0.000001933 33 1 0.000000192 -0.000001425 0.000001591 34 1 0.000000456 -0.000002590 0.000001029 35 1 -0.000000257 0.000002005 -0.000002395 36 1 -0.000000130 0.000001476 -0.000002695 37 1 0.000000116 0.000000664 -0.000004021 38 1 -0.000000428 0.000001545 0.000001878 39 1 -0.000000632 0.000002900 0.000000822 40 1 0.000000322 -0.000001599 0.000000057 41 1 -0.000000764 0.000003476 0.000000986 42 1 0.000000425 -0.000003138 0.000003443 43 1 0.000000880 -0.000003729 -0.000002055 44 1 -0.000000584 0.000001024 0.000006209 45 1 0.000000626 -0.000002389 -0.000002411 46 1 -0.000000363 0.000001958 -0.000000742 47 1 0.000000310 -0.000000995 -0.000002178 48 1 -0.000000662 0.000003369 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001706 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 0.000000019 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= -6.68D-11 DEPred=-6.69D-12 R= 9.99D+00 Trust test= 9.99D+00 RLast= 8.92D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.87474965D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A47 2.20333 -0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13833 -0.00000 0.00000 -0.00000 -0.00000 -3.13833 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90006 0.00000 0.00000 -0.00000 -0.00000 -2.90006 D6 -0.82120 -0.00000 0.00000 -0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 0.00000 -0.00000 -0.00000 1.30089 D8 3.02895 0.00000 0.00000 0.00000 0.00000 3.02895 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00000 0.00000 -1.01990 D11 1.05743 0.00000 0.00000 0.00000 0.00000 1.05744 D12 3.12680 0.00000 0.00000 0.00000 0.00000 3.12680 D13 1.96643 0.00000 0.00000 0.00001 0.00001 1.96644 D14 -2.23942 0.00000 0.00000 0.00001 0.00001 -2.23941 D15 -0.17006 0.00000 0.00000 0.00001 0.00001 -0.17005 D16 -0.01984 -0.00000 0.00000 0.00000 0.00000 -0.01984 D17 3.12892 0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 -0.00000 -0.00000 -3.01906 D19 0.12971 -0.00000 0.00000 -0.00000 -0.00000 0.12970 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92874 D31 1.22457 0.00000 0.00000 0.00000 0.00000 1.22457 D32 -3.00910 -0.00000 0.00000 0.00000 0.00000 -3.00910 D33 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D34 -0.84151 0.00000 0.00000 0.00000 0.00000 -0.84151 D35 1.20801 0.00000 0.00000 0.00000 0.00000 1.20801 D36 1.16520 -0.00000 0.00000 0.00000 0.00000 1.16520 D37 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D38 -0.91516 -0.00000 0.00000 0.00000 0.00000 -0.91516 D39 1.29056 -0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 0.00000 0.00000 0.00000 0.00000 -0.78987 D41 -2.90113 0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 -0.00000 0.00000 0.00000 0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85339 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 0.00000 0.00000 0.00000 0.00000 1.25940 D48 -3.04263 0.00000 0.00000 0.00000 0.00000 -3.04263 D49 0.10022 0.00000 0.00000 0.00000 0.00000 0.10022 D50 1.18224 -0.00000 0.00000 0.00000 0.00000 1.18224 D51 -1.95810 -0.00000 0.00000 0.00000 0.00000 -1.95810 D52 -0.93657 -0.00000 0.00000 0.00000 0.00000 -0.93657 D53 2.20627 0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08735 -0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06299 -0.00000 0.00000 -0.00000 -0.00000 -1.06299 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05320 0.00000 0.00000 -0.00000 -0.00000 1.05320 D62 -1.03913 -0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86190 -0.00000 0.00000 -0.00000 -0.00000 1.86190 D64 -1.28299 -0.00000 0.00000 -0.00000 -0.00000 -1.28299 D65 -2.25668 0.00000 0.00000 -0.00000 -0.00000 -2.25668 D66 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0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95716 0.00000 0.00000 0.00002 0.00002 -2.95714 D90 0.18451 0.00000 0.00000 0.00002 0.00002 0.18453 D91 0.19260 0.00000 0.00000 0.00002 0.00002 0.19262 D92 -2.94893 0.00000 0.00000 0.00002 0.00002 -2.94890 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00000 0.00000 0.02109 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12436 -0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.260957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550680 2.613050 2 9 0 -3.555464 -0.924305 1.740444 3 9 0 -6.938792 -0.986715 -1.491157 4 8 0 -0.783503 0.306831 -1.221857 5 7 0 -2.203799 2.004646 0.784503 6 7 0 1.569208 -1.036957 0.238664 7 7 0 -1.994682 2.742610 -0.325284 8 7 0 -3.829746 3.466283 0.764833 9 7 0 8.696829 0.780365 -1.731161 10 6 0 -1.506665 -0.179491 -0.116710 11 6 0 -0.867564 -1.537863 0.290945 12 6 0 -1.387747 0.834060 1.046918 13 6 0 -2.976276 -0.397509 -0.489790 14 6 0 -0.783447 -2.491115 -0.903816 15 6 0 0.498722 -1.349535 0.899590 16 6 0 -3.934629 -0.764341 0.453189 17 6 0 -3.420323 -0.237575 -1.803044 18 6 0 2.669100 -0.932654 1.066648 19 6 0 -5.270062 -0.968439 0.152974 20 6 0 -4.752092 -0.433356 -2.158070 21 6 0 -3.306627 2.438571 1.412949 22 6 0 2.416190 -1.173719 2.389664 23 6 0 -5.651859 -0.795518 -1.168848 24 6 0 3.973887 -0.574164 0.479464 25 6 0 -2.993514 3.608024 -0.292558 26 6 0 5.158062 -0.666340 1.223142 27 6 0 4.034267 -0.132063 -0.848429 28 6 0 6.375316 -0.316816 0.660588 29 6 0 5.247078 0.218469 -1.422356 30 6 0 6.420964 0.127766 -0.666398 31 6 0 7.681626 0.489241 -1.256108 32 1 0 -1.519494 -1.969444 1.057599 33 1 0 -0.343417 1.144275 1.131754 34 1 0 -1.718797 0.407347 1.993575 35 1 0 -0.125087 -2.073217 -1.666105 36 1 0 -1.773491 -2.650959 -1.336812 37 1 0 -0.383522 -3.455369 -0.583231 38 1 0 -1.026492 1.241711 -1.341704 39 1 0 -2.695105 0.039285 -2.559139 40 1 0 -5.980300 -1.248916 0.920496 41 1 0 -5.093692 -0.310215 -3.178596 42 1 0 -3.674685 1.985502 2.323017 43 1 0 3.095480 -1.143369 3.228636 44 1 0 -3.115075 4.364811 -1.054126 45 1 0 5.135326 -1.024847 2.246425 46 1 0 3.117406 -0.064927 -1.421948 47 1 0 7.289523 -0.391343 1.238466 48 1 0 5.290750 0.562780 -2.449507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531282 4.239657 6.295503 0.000000 5 N 4.975447 3.364458 6.045414 2.987524 0.000000 6 N 2.561247 5.341376 8.682216 3.078010 4.876974 7 N 5.885778 4.488824 6.301694 2.864231 1.349055 8 N 7.044964 4.506031 5.880888 4.817538 2.186429 9 N 9.345262 12.848214 15.736988 9.505804 11.253937 10 C 3.802579 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114853 6.351335 2.387160 3.818180 12 C 3.569759 2.876077 6.369548 2.406330 1.450887 13 C 4.990074 2.363666 4.129338 2.416664 2.826817 14 C 3.953258 4.138971 6.363682 2.815963 5.007962 15 C 1.744572 4.162245 7.820737 2.981307 4.308991 16 C 5.225164 1.351436 3.585376 3.725961 3.282200 17 C 6.219561 3.611948 3.610832 2.754446 3.633578 18 C 2.535022 6.260932 9.942680 4.323662 5.696708 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373672 4.107476 2.352155 4.144160 4.593080 21 C 5.820140 3.387935 5.775728 4.225242 1.341441 22 C 1.715290 6.012017 10.129730 5.047093 5.832911 23 C 7.480435 3.588236 1.340386 4.991881 4.852383 24 C 3.981070 7.642238 11.096851 5.128685 6.701277 25 C 7.009083 4.999089 6.173612 4.079905 2.086752 26 C 4.698521 8.732679 12.401771 6.498252 7.843696 27 C 4.972874 8.058159 11.025042 4.852111 6.793045 28 C 6.073787 10.007773 13.503490 7.428407 8.888518 29 C 6.290302 9.423056 12.245514 6.034560 7.973470 30 C 6.755979 10.316437 13.431507 7.228067 8.945073 31 C 8.189680 11.715358 14.696608 8.467163 10.206966 32 H 2.789429 2.388256 6.068830 3.304396 4.041813 33 H 3.266455 3.868691 7.410785 2.536626 2.078904 34 H 3.217330 2.282699 6.429238 3.350206 2.061176 35 H 4.400424 4.969111 6.902004 2.509083 5.191868 36 H 4.818664 3.953007 5.428983 3.121187 5.134180 37 H 3.891876 4.676213 7.063296 3.836923 5.915731 38 H 5.159580 4.537285 6.320087 0.973348 2.547328 39 H 6.418891 4.489447 4.494679 2.348217 3.909471 40 H 6.953988 2.580216 2.608357 5.832385 4.986594 41 H 8.325985 5.190396 2.590270 4.773604 5.423672 42 H 5.677653 2.969947 5.834071 4.872679 2.128590 43 H 2.451437 6.818927 11.089978 6.079185 6.630697 44 H 7.964953 5.998193 6.591710 4.683115 3.127517 45 H 4.424200 8.706087 12.639434 6.988196 8.073277 46 H 4.904729 7.434141 10.098594 3.923689 6.121012 47 H 6.774717 10.869672 14.500009 8.468435 9.801531 48 H 7.116441 9.900637 12.364508 6.202353 8.288912 6 7 8 9 10 6 N 0.000000 7 N 5.225369 0.000000 8 N 7.050159 2.253778 0.000000 9 N 7.614844 10.960625 13.052173 0.000000 10 C 3.212871 2.969906 4.411972 10.374925 0.000000 11 C 2.488272 4.469070 5.834430 10.046925 1.555573 12 C 3.591318 2.427730 3.601601 10.460367 1.547726 13 C 4.647684 3.294076 4.151070 11.797871 1.531821 14 C 2.992461 5.403116 6.896007 10.062937 2.546799 15 C 1.296329 4.946013 6.476566 8.869401 2.534452 16 C 5.514760 4.082661 4.243383 12.911670 2.561610 17 C 5.450046 3.619078 4.525504 12.160046 2.551310 18 C 1.380652 6.098845 7.853454 6.862629 4.405066 19 C 6.840151 4.972799 4.702728 14.201490 3.854650 20 C 6.787305 4.587937 4.959966 13.510323 3.842446 21 C 6.101804 2.198885 1.322839 12.518707 3.526183 22 C 2.315789 6.493410 7.948674 7.761833 4.760167 23 C 7.360924 5.157993 5.022168 14.445914 4.320777 24 C 2.460618 6.875495 8.792232 5.387744 5.526993 25 C 6.532725 1.321998 1.355526 12.113189 4.072704 26 C 3.739842 8.073433 9.902995 4.831535 6.815483 27 C 2.842027 6.699676 8.797352 4.832310 5.589239 28 C 4.878042 8.965986 10.884209 3.509087 7.921407 29 C 4.226323 7.747125 9.885385 3.508827 6.890293 30 C 5.071021 8.819120 10.875255 2.595990 7.952602 31 C 6.474973 9.978730 12.060624 1.158044 9.282786 32 H 3.328704 4.933723 5.913553 10.941292 2.140817 33 H 3.035378 2.721087 4.204859 9.489718 2.159667 34 H 3.997087 3.302526 3.914461 11.067884 2.200609 35 H 2.751840 5.337170 7.093661 9.272182 2.809908 36 H 4.032464 5.492058 6.787175 11.025293 2.769115 37 H 3.215180 6.409159 7.848758 10.085234 3.494348 38 H 3.798362 2.055043 4.152644 9.742047 1.936747 39 H 5.212520 3.576124 4.907190 11.445999 2.725016 40 H 7.583198 5.776625 5.184806 15.052155 4.715175 41 H 7.523301 5.202402 5.604474 13.909093 4.717944 42 H 6.401422 3.226317 2.155155 13.074520 3.916602 43 H 3.358685 7.323998 8.676288 7.724988 5.770628 44 H 7.265874 2.101910 2.150981 12.362350 4.910847 45 H 4.092486 8.464304 10.135970 5.635981 7.100358 46 H 2.469695 5.934508 8.094096 5.651556 4.806122 47 H 5.842809 9.922875 11.778954 3.488853 8.902489 48 H 4.861615 7.895664 10.096819 3.487798 7.224802 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840984 4.494033 17 C 3.548537 3.660880 1.395490 3.583317 4.888722 18 C 3.670965 4.424893 5.880404 4.269849 2.216357 19 C 4.441314 4.372700 2.449605 4.854386 5.829369 20 C 4.723046 4.816337 2.436794 4.643023 6.144894 21 C 4.797911 2.527950 3.431166 6.002969 5.393882 22 C 3.914111 4.506005 6.162179 4.777052 2.434731 23 C 5.056832 5.074228 2.788956 5.162046 6.512682 24 C 4.940031 5.572453 7.019646 5.312287 3.585315 25 C 5.598240 3.473840 4.010423 6.515944 6.180156 26 C 6.159278 6.717877 8.317082 6.569268 4.720263 27 C 5.225169 5.824429 7.024727 5.364565 4.127698 28 C 7.354380 7.857412 9.422428 7.643483 5.971431 29 C 6.588547 7.106137 8.298955 6.631588 5.513343 30 C 7.537471 8.025602 9.413566 7.669319 6.301404 31 C 8.921388 9.363566 10.722147 8.981319 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721651 1.089879 2.897610 4.203669 3.033287 35 H 2.160537 4.172178 3.510127 1.090486 2.737818 36 H 2.170087 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750231 39 H 3.735007 3.917205 2.133553 3.577352 4.908376 40 H 5.159447 5.044433 3.426071 5.646101 6.479837 41 H 5.604015 5.735709 3.423558 5.339396 6.999063 42 H 4.941998 2.860827 3.752120 6.229912 5.528648 43 H 4.948876 5.363716 7.158856 5.825776 3.494297 44 H 6.457715 4.456933 4.797649 7.243121 7.037776 45 H 6.334175 6.888022 8.583619 6.863369 4.839161 46 H 4.580778 5.215351 6.173531 4.622932 3.727904 47 H 8.291584 8.765462 10.410261 8.612274 6.866436 48 H 7.060284 7.543269 8.550225 6.972180 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767521 0.000000 19 C 1.383896 2.789571 7.991645 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402083 4.185367 6.869818 4.129205 4.805154 22 C 6.652100 7.247071 1.368373 8.007709 8.521402 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910847 7.745804 1.475049 9.258113 9.116969 25 C 4.534249 4.153597 7.384470 5.130808 4.785967 26 C 9.125758 9.106608 2.508055 10.487244 10.473682 27 C 8.099216 7.516204 2.484381 9.395365 8.888534 28 C 10.321738 10.101005 3.778912 11.674636 11.479444 29 C 9.422703 8.687735 3.763801 10.700498 10.047365 30 C 10.454074 9.913444 4.266664 11.770860 11.286148 31 C 11.808071 11.139150 5.704594 13.109408 12.500482 32 H 2.765947 3.846531 4.315013 3.985865 4.811422 33 H 4.123114 4.471006 3.659663 5.449165 5.722610 34 H 2.942032 4.210157 4.680645 4.229903 5.209972 35 H 4.551613 3.774508 4.071402 5.567796 4.933593 36 H 3.381413 2.958690 5.335336 4.156482 3.803195 37 H 4.574513 4.589586 4.290070 5.532187 5.540495 38 H 3.962720 2.851587 4.917868 5.012655 4.165621 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153591 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400547 1.083203 42 H 3.335485 4.693735 7.094907 3.997510 5.204979 43 H 7.567643 8.282147 2.213683 8.914741 9.544900 44 H 5.408500 4.672902 8.125116 5.877467 5.188537 45 H 9.249198 9.498269 2.735442 10.614039 10.840225 46 H 7.330520 6.551102 2.673395 8.581745 7.912434 47 H 11.257770 11.134416 4.655195 12.619609 12.511543 48 H 9.761891 8.771617 4.633867 10.984002 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837635 0.000000 23 C 4.756587 8.826067 0.000000 24 C 7.934347 2.536681 9.768363 0.000000 25 C 2.091511 7.702226 5.217841 8.162806 0.000000 26 C 9.018173 3.022592 11.072158 1.401365 9.328222 27 C 8.100044 3.766758 9.714107 1.400857 7.980410 28 C 10.094465 4.404391 12.174931 2.421961 10.202345 29 C 9.280823 4.948091 10.948939 2.422024 8.981809 30 C 10.212225 5.203037 12.118497 2.791754 10.044121 31 C 11.474557 6.616789 13.395523 4.229700 11.163058 32 H 4.769770 4.230507 4.838555 5.697217 5.924847 33 H 3.245749 3.817181 6.102058 4.692295 3.888668 34 H 2.642764 4.444635 5.188138 5.971813 4.134688 35 H 6.321313 4.869954 5.694294 4.863355 6.510838 36 H 5.984564 5.798473 4.302628 6.375288 6.461717 37 H 6.875158 4.677865 5.930694 5.330823 7.535786 38 H 3.770889 5.622230 5.057094 5.622975 3.251050 39 H 4.680600 7.217157 3.372270 7.354242 4.238199 40 H 4.581331 8.524386 2.163054 9.986774 5.829430 41 H 5.641960 9.388796 2.141532 9.781210 5.300242 42 H 1.081185 6.861770 4.882254 8.273527 3.152428 43 H 7.557380 1.079922 9.796674 2.941691 8.488251 44 H 3.135850 8.551602 5.751298 8.774894 1.080504 45 H 9.162779 2.726973 11.317246 2.161991 9.694740 46 H 7.454686 4.031068 8.803285 2.146684 7.218687 47 H 10.968922 5.068208 13.169582 3.406310 11.139113 48 H 9.609997 5.890339 11.100709 3.406705 9.085977 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152493 8.075694 7.531510 8.391742 33 H 5.792491 4.971346 6.891891 6.215644 7.072729 34 H 7.002682 6.439386 8.235043 7.760649 8.567925 35 H 6.183746 4.662285 7.124163 5.845631 6.978147 36 H 7.651046 6.349284 8.708668 7.584809 8.678702 37 H 6.461487 5.534578 7.555097 6.775313 7.690696 38 H 6.961882 5.267053 7.824637 6.356981 7.560524 39 H 8.745043 6.945526 9.631510 8.025126 9.310908 40 H 11.157692 10.230738 12.393450 11.562707 12.577951 41 H 11.162463 9.422369 12.094524 10.502162 11.793654 42 H 9.287594 8.600587 10.443509 9.836061 10.691582 43 H 2.916128 4.304245 4.246809 5.302425 5.276923 44 H 9.947021 8.448507 10.720327 9.340950 10.442171 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800968 0.000000 33 H 8.398349 3.329249 0.000000 34 H 9.946612 2.562207 1.782545 0.000000 35 H 8.226728 3.061651 4.269419 4.699613 0.000000 36 H 9.963263 2.502436 4.747918 4.521913 1.777485 37 H 9.003295 2.488118 4.909125 4.831507 1.774753 38 H 8.740987 4.038715 2.567893 3.507069 3.450581 39 H 10.467898 4.300912 4.513770 4.670743 3.444585 40 H 13.942991 4.520702 6.127515 4.696287 6.453952 41 H 12.943872 5.785610 6.577215 6.217408 5.484782 42 H 12.000614 4.678432 3.636498 2.534680 6.707156 43 H 6.618994 5.166603 4.632089 5.206473 5.932552 44 H 11.472994 6.864987 4.778286 5.186482 7.124798 45 H 4.587357 6.825848 5.997017 7.006720 6.639196 46 H 4.600729 5.592511 4.467758 5.939504 3.821859 47 H 2.674336 8.951083 7.786610 9.075127 8.138899 48 H 2.673181 8.067923 6.701299 8.300535 6.074001 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963698 4.801171 0.000000 39 H 3.095297 4.632519 2.390030 0.000000 40 H 4.975782 6.201093 5.988404 4.955787 0.000000 41 H 4.460379 6.230057 4.724909 2.501819 4.297649 42 H 6.205293 6.991503 4.582175 5.346286 4.212408 43 H 6.842736 5.655010 6.600551 8.272115 9.365278 44 H 7.148481 8.296887 3.768108 4.599088 6.604739 45 H 7.950823 6.661237 7.481975 9.248863 11.196671 46 H 5.533144 4.945203 4.345760 5.923626 9.468745 47 H 9.688970 8.460641 8.858908 10.691119 13.301306 48 H 7.840262 7.199018 6.449474 8.003745 11.902761 41 42 43 44 45 41 H 0.000000 42 H 6.127939 0.000000 43 H 10.431170 7.512997 0.000000 44 H 5.503105 4.168857 9.340937 0.000000 45 H 11.600619 9.310444 2.267103 10.392842 0.000000 46 H 8.400482 8.022564 4.774040 7.655174 4.295394 47 H 13.147662 11.271180 4.702798 11.667589 2.461274 48 H 10.446546 10.255737 6.322299 9.330618 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6725947659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2988. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3439 3141. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2988. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1621 763. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000784 -0.000003129 -0.000001998 2 9 0.000000502 -0.000002413 -0.000000169 3 9 -0.000000313 0.000001279 0.000000613 4 8 -0.000000312 0.000001403 0.000000658 5 7 0.000000030 -0.000001223 0.000003125 6 7 0.000000095 -0.000000185 -0.000001564 7 7 -0.000000162 0.000000334 0.000003941 8 7 0.000000025 -0.000001256 0.000005281 9 7 -0.000000555 0.000002739 -0.000001063 10 6 -0.000000043 0.000000023 0.000000273 11 6 0.000000192 -0.000000421 -0.000001553 12 6 0.000000204 -0.000001432 0.000001441 13 6 -0.000000108 0.000000360 0.000000342 14 6 -0.000000031 0.000001019 -0.000002747 15 6 0.000000379 -0.000001098 -0.000001659 16 6 0.000000147 -0.000000870 0.000000186 17 6 -0.000000408 0.000001919 0.000000665 18 6 0.000000257 -0.000001117 -0.000001666 19 6 0.000000128 -0.000000603 0.000000218 20 6 -0.000000532 0.000002248 0.000000744 21 6 0.000000071 -0.000001937 0.000003873 22 6 0.000000687 -0.000002809 -0.000001883 23 6 -0.000000203 0.000000977 0.000000539 24 6 0.000000193 -0.000000309 -0.000001568 25 6 -0.000000492 0.000000025 0.000005269 26 6 0.000000399 -0.000001136 -0.000001969 27 6 -0.000000228 0.000001335 -0.000001094 28 6 0.000000134 -0.000000381 -0.000001781 29 6 -0.000000409 0.000002109 -0.000000952 30 6 -0.000000208 0.000001272 -0.000001316 31 6 -0.000000175 0.000002134 -0.000001261 32 1 0.000000397 -0.000001441 -0.000001907 33 1 0.000000211 -0.000001430 0.000001594 34 1 0.000000450 -0.000002583 0.000001024 35 1 -0.000000258 0.000002003 -0.000002394 36 1 -0.000000133 0.000001478 -0.000002696 37 1 0.000000112 0.000000663 -0.000004024 38 1 -0.000000431 0.000001553 0.000001882 39 1 -0.000000633 0.000002910 0.000000821 40 1 0.000000319 -0.000001598 0.000000058 41 1 -0.000000761 0.000003483 0.000000981 42 1 0.000000419 -0.000003148 0.000003442 43 1 0.000000870 -0.000003737 -0.000002067 44 1 -0.000000578 0.000001019 0.000006218 45 1 0.000000627 -0.000002370 -0.000002417 46 1 -0.000000349 0.000001948 -0.000000743 47 1 0.000000341 -0.000000981 -0.000002165 48 1 -0.000000652 0.000003377 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000022 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= -5.05D-11 DEPred=-2.26D-12 R= 2.23D+01 Trust test= 2.23D+01 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.19995378D-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= 1.55663585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 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A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.392914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550685 2.613050 2 9 0 -3.555464 -0.924309 1.740444 3 9 0 -6.938791 -0.986707 -1.491157 4 8 0 -0.783502 0.306832 -1.221854 5 7 0 -2.203798 2.004646 0.784506 6 7 0 1.569208 -1.036958 0.238665 7 7 0 -1.994676 2.742613 -0.325278 8 7 0 -3.829751 3.466276 0.764827 9 7 0 8.696827 0.780369 -1.731163 10 6 0 -1.506664 -0.179491 -0.116708 11 6 0 -0.867564 -1.537863 0.290945 12 6 0 -1.387747 0.834059 1.046921 13 6 0 -2.976275 -0.397508 -0.489789 14 6 0 -0.783448 -2.491114 -0.903816 15 6 0 0.498723 -1.349537 0.899591 16 6 0 -3.934629 -0.764341 0.453189 17 6 0 -3.420322 -0.237570 -1.803042 18 6 0 2.669101 -0.932656 1.066648 19 6 0 -5.270062 -0.968437 0.152973 20 6 0 -4.752091 -0.433348 -2.158069 21 6 0 -3.306633 2.438564 1.412945 22 6 0 2.416192 -1.173724 2.389663 23 6 0 -5.651859 -0.795513 -1.168848 24 6 0 3.973888 -0.574165 0.479463 25 6 0 -2.993513 3.608022 -0.292558 26 6 0 5.158061 -0.666329 1.223145 27 6 0 4.034268 -0.132075 -0.848434 28 6 0 6.375315 -0.316804 0.660590 29 6 0 5.247079 0.218457 -1.422361 30 6 0 6.420964 0.127767 -0.666399 31 6 0 7.681625 0.489243 -1.256110 32 1 0 -1.519494 -1.969445 1.057600 33 1 0 -0.343417 1.144273 1.131758 34 1 0 -1.718798 0.407345 1.993577 35 1 0 -0.125088 -2.073216 -1.666105 36 1 0 -1.773492 -2.650957 -1.336812 37 1 0 -0.383523 -3.455369 -0.583233 38 1 0 -1.026488 1.241712 -1.341699 39 1 0 -2.695103 0.039292 -2.559137 40 1 0 -5.980300 -1.248915 0.920495 41 1 0 -5.093691 -0.310205 -3.178595 42 1 0 -3.674696 1.985492 2.323009 43 1 0 3.095482 -1.143376 3.228636 44 1 0 -3.115071 4.364810 -1.054125 45 1 0 5.135325 -1.024826 2.246431 46 1 0 3.117408 -0.064949 -1.421955 47 1 0 7.289521 -0.391322 1.238471 48 1 0 5.290751 0.562759 -2.449515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531282 4.239657 6.295503 0.000000 5 N 4.975449 3.364460 6.045411 2.987523 0.000000 6 N 2.561246 5.341376 8.682216 3.078008 4.876974 7 N 5.885778 4.488828 6.301696 2.864231 1.349055 8 N 7.044968 4.506028 5.880872 4.817533 2.186429 9 N 9.345263 12.848214 15.736986 9.505802 11.253936 10 C 3.802580 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114852 6.351336 2.387160 3.818179 12 C 3.569761 2.876078 6.369547 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826816 14 C 3.953257 4.138969 6.363683 2.815964 5.007962 15 C 1.744572 4.162245 7.820738 2.981306 4.308991 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219562 3.611948 3.610832 2.754446 3.633575 18 C 2.535022 6.260932 9.942680 4.323660 5.696708 19 C 6.536534 2.337062 2.342682 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593077 21 C 5.820144 3.387932 5.775714 4.225238 1.341441 22 C 1.715290 6.012018 10.129731 5.047093 5.832912 23 C 7.480437 3.588236 1.340386 4.991881 4.852381 24 C 3.981070 7.642238 11.096851 5.128683 6.701277 25 C 7.009084 4.999090 6.173606 4.079901 2.086752 26 C 4.698521 8.732678 12.401771 6.498248 7.843690 27 C 4.972874 8.058160 11.025040 4.852111 6.793050 28 C 6.073787 10.007772 13.503489 7.428403 8.888513 29 C 6.290303 9.423057 12.245513 6.034560 7.973474 30 C 6.755980 10.316436 13.431505 7.228065 8.945072 31 C 8.189681 11.715358 14.696607 8.467161 10.206965 32 H 2.789429 2.388254 6.068832 3.304396 4.041812 33 H 3.266456 3.868691 7.410785 2.536626 2.078904 34 H 3.217333 2.282699 6.429237 3.350206 2.061176 35 H 4.400423 4.969109 6.902004 2.509083 5.191868 36 H 4.818664 3.953004 5.428984 3.121188 5.134179 37 H 3.891875 4.676210 7.063297 3.836923 5.915731 38 H 5.159579 4.537286 6.320089 0.973348 2.547326 39 H 6.418892 4.489447 4.494679 2.348217 3.909468 40 H 6.953990 2.580216 2.608357 5.832386 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423669 42 H 5.677659 2.969939 5.834051 4.872674 2.128591 43 H 2.451436 6.818928 11.089979 6.079184 6.630700 44 H 7.964954 5.998195 6.591705 4.683112 3.127517 45 H 4.424200 8.706086 12.639435 6.988192 8.073267 46 H 4.904729 7.434143 10.098593 3.923692 6.121023 47 H 6.774717 10.869670 14.500008 8.468430 9.801522 48 H 7.116441 9.900638 12.364506 6.202354 8.288920 6 7 8 9 10 6 N 0.000000 7 N 5.225367 0.000000 8 N 7.050158 2.253778 0.000000 9 N 7.614844 10.960619 13.052173 0.000000 10 C 3.212870 2.969907 4.411967 10.374923 0.000000 11 C 2.488272 4.469071 5.834426 10.046925 1.555573 12 C 3.591318 2.427730 3.601601 10.460367 1.547726 13 C 4.647683 3.294079 4.151061 11.797869 1.531821 14 C 2.992461 5.403117 6.896001 10.062938 2.546798 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514759 4.082665 4.243376 12.911669 2.561610 17 C 5.450046 3.619080 4.525490 12.160043 2.551310 18 C 1.380652 6.098842 7.853456 6.862630 4.405066 19 C 6.840151 4.972803 4.702717 14.201489 3.854650 20 C 6.787305 4.587939 4.959950 13.510320 3.842446 21 C 6.101804 2.198885 1.322838 12.518709 3.526179 22 C 2.315789 6.493409 7.948678 7.761834 4.760168 23 C 7.360924 5.157996 5.022153 14.445912 4.320777 24 C 2.460618 6.875491 8.792234 5.387744 5.526992 25 C 6.532722 1.321998 1.355526 12.113185 4.072702 26 C 3.739843 8.073422 9.902991 4.831536 6.815481 27 C 2.842026 6.699678 8.797359 4.832310 5.589240 28 C 4.878043 8.965976 10.884206 3.509087 7.921404 29 C 4.226323 7.747126 9.885391 3.508827 6.890293 30 C 5.071021 8.819115 10.875257 2.595990 7.952601 31 C 6.474973 9.978724 12.060625 1.158044 9.282785 32 H 3.328704 4.933725 5.913549 10.941293 2.140817 33 H 3.035378 2.721085 4.204861 9.489719 2.159668 34 H 3.997088 3.302525 3.914461 11.067885 2.200609 35 H 2.751840 5.337171 7.093655 9.272182 2.809908 36 H 4.032464 5.492060 6.787167 11.025293 2.769115 37 H 3.215181 6.409160 7.848753 10.085236 3.494348 38 H 3.798359 2.055043 4.152640 9.742042 1.936748 39 H 5.212520 3.576124 4.907176 11.445995 2.725016 40 H 7.583198 5.776629 5.184797 15.052154 4.715175 41 H 7.523301 5.202403 5.604456 13.909090 4.717944 42 H 6.401423 3.226317 2.155155 13.074525 3.916596 43 H 3.358685 7.323997 8.676295 7.724990 5.770628 44 H 7.265871 2.101910 2.150981 12.362343 4.910845 45 H 4.092488 8.464290 10.135962 5.635981 7.100355 46 H 2.469693 5.934518 8.094108 5.651556 4.806125 47 H 5.842810 9.922861 11.778947 3.488853 8.902486 48 H 4.861613 7.895669 10.096829 3.487799 7.224803 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840983 4.494033 17 C 3.548538 3.660879 1.395490 3.583318 4.888722 18 C 3.670965 4.424894 5.880404 4.269850 2.216357 19 C 4.441315 4.372700 2.449605 4.854385 5.829370 20 C 4.723048 4.816336 2.436794 4.643025 6.144895 21 C 4.797907 2.527950 3.431157 6.002963 5.393883 22 C 3.914111 4.506007 6.162179 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162047 6.512682 24 C 4.940031 5.572453 7.019645 5.312287 3.585315 25 C 5.598238 3.473839 4.010420 6.515941 6.180155 26 C 6.159279 6.717873 8.317080 6.569272 4.720264 27 C 5.225168 5.824434 7.024727 5.364561 4.127697 28 C 7.354381 7.857409 9.422426 7.643486 5.971431 29 C 6.588545 7.106141 8.298954 6.631585 5.513343 30 C 7.537471 8.025602 9.413564 7.669319 6.301404 31 C 8.921388 9.363565 10.722145 8.981319 7.721544 32 H 1.095004 2.806618 2.643409 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189658 2.642384 34 H 2.721652 1.089879 2.897610 4.203669 3.033288 35 H 2.160537 4.172178 3.510126 1.090486 2.737818 36 H 2.170087 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766272 3.750230 39 H 3.735009 3.917204 2.133553 3.577355 4.908377 40 H 5.159447 5.044433 3.426071 5.646100 6.479838 41 H 5.604017 5.735708 3.423558 5.339398 6.999064 42 H 4.941994 2.860827 3.752108 6.229905 5.528649 43 H 4.948876 5.363718 7.158857 5.825775 3.494297 44 H 6.457713 4.456933 4.797647 7.243118 7.037775 45 H 6.334177 6.888015 8.583617 6.863376 4.839163 46 H 4.580776 5.215361 6.173532 4.622924 3.727902 47 H 8.291585 8.765456 10.410258 8.612279 6.866437 48 H 7.060282 7.543276 8.550225 6.972174 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767521 0.000000 19 C 1.383895 2.789571 7.991645 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402074 4.185355 6.869820 4.129194 4.805140 22 C 6.652101 7.247072 1.368373 8.007710 8.521402 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910847 7.745803 1.475049 9.258113 9.116968 25 C 4.534247 4.153590 7.384469 5.130805 4.785959 26 C 9.125757 9.106607 2.508056 10.487244 10.473681 27 C 8.099216 7.516203 2.484381 9.395364 8.888533 28 C 10.321737 10.101003 3.778912 11.674635 11.479442 29 C 9.422703 8.687733 3.763801 10.700497 10.047363 30 C 10.454073 9.913442 4.266665 11.770859 11.286146 31 C 11.808070 11.139147 5.704595 13.109407 12.500480 32 H 2.765948 3.846532 4.315013 3.985866 4.811424 33 H 4.123114 4.471005 3.659664 5.449165 5.722609 34 H 2.942031 4.210156 4.680647 4.229902 5.209970 35 H 4.551611 3.774508 4.071402 5.567795 4.933594 36 H 3.381411 2.958692 5.335336 4.156481 3.803196 37 H 4.574511 4.589587 4.290070 5.532187 5.540497 38 H 3.962721 2.851588 4.917865 5.012657 4.165622 39 H 3.355049 1.083638 6.547189 3.873173 2.148358 40 H 2.153591 3.872204 8.656415 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400548 1.083203 42 H 3.335471 4.693720 7.094912 3.997492 5.204961 43 H 7.567644 8.282147 2.213683 8.914742 9.544901 44 H 5.408499 4.672896 8.125113 5.877466 5.188531 45 H 9.249196 9.498268 2.735442 10.614039 10.840224 46 H 7.330521 6.551102 2.673395 8.581745 7.912433 47 H 11.257768 11.134413 4.655195 12.619607 12.511541 48 H 9.761891 8.771615 4.633867 10.984001 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756573 8.826068 0.000000 24 C 7.934349 2.536681 9.768363 0.000000 25 C 2.091511 7.702227 5.217835 8.162804 0.000000 26 C 9.018171 3.022592 11.072158 1.401365 9.328214 27 C 8.100052 3.766759 9.714106 1.400857 7.980415 28 C 10.094464 4.404391 12.174930 2.421961 10.202337 29 C 9.280830 4.948093 10.948938 2.422024 8.981812 30 C 10.212227 5.203037 12.118496 2.791754 10.044118 31 C 11.474559 6.616790 13.395521 4.229700 11.163054 32 H 4.769767 4.230507 4.838556 5.697218 5.924846 33 H 3.245751 3.817182 6.102058 4.692296 3.888668 34 H 2.642764 4.444638 5.188136 5.971815 4.134688 35 H 6.321308 4.869954 5.694294 4.863355 6.510834 36 H 5.984556 5.798473 4.302629 6.375288 6.461713 37 H 6.875154 4.677865 5.930695 5.330824 7.535784 38 H 3.770885 5.622227 5.057095 5.622971 3.251047 39 H 4.680588 7.217158 3.372270 7.354241 4.238191 40 H 4.581321 8.524387 2.163054 9.986774 5.829429 41 H 5.641945 9.388796 2.141532 9.781209 5.300232 42 H 1.081185 6.861778 4.882235 8.273532 3.152428 43 H 7.557387 1.079922 9.796675 2.941691 8.488253 44 H 3.135850 8.551602 5.751294 8.774891 1.080504 45 H 9.162773 2.726971 11.317245 2.161992 9.694728 46 H 7.454699 4.031070 8.803285 2.146684 7.218698 47 H 10.968918 5.068208 13.169580 3.406310 11.139101 48 H 9.610007 5.890341 11.100708 3.406705 9.085984 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805531 6.152492 8.075695 7.531509 8.391742 33 H 5.792486 4.971353 6.891887 6.215650 7.072730 34 H 7.002680 6.439392 8.235042 7.760654 8.567926 35 H 6.183750 4.662280 7.124166 5.845627 6.978147 36 H 7.651049 6.349280 8.708671 7.584805 8.678702 37 H 6.461493 5.534572 7.555103 6.775309 7.690697 38 H 6.961874 5.267054 7.824630 6.356980 7.560519 39 H 8.745041 6.945524 9.631507 8.025124 9.310906 40 H 11.157692 10.230738 12.393450 11.562707 12.577950 41 H 11.162461 9.422367 12.094523 10.502159 11.793651 42 H 9.287596 8.600596 10.443511 9.836069 10.691587 43 H 2.916127 4.304247 4.246808 5.302427 5.276924 44 H 9.947011 8.448510 10.720317 9.340952 10.442166 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800968 0.000000 33 H 8.398350 3.329249 0.000000 34 H 9.946614 2.562207 1.782545 0.000000 35 H 8.226728 3.061651 4.269420 4.699614 0.000000 36 H 9.963263 2.502436 4.747918 4.521913 1.777485 37 H 9.003296 2.488118 4.909125 4.831507 1.774753 38 H 8.740982 4.038715 2.567892 3.507068 3.450582 39 H 10.467895 4.300915 4.513769 4.670742 3.444587 40 H 13.942991 4.520702 6.127514 4.696286 6.453951 41 H 12.943869 5.785612 6.577214 6.217406 5.484783 42 H 12.000619 4.678427 3.636502 2.534681 6.707150 43 H 6.618995 5.166603 4.632090 5.206477 5.932551 44 H 11.472988 6.864986 4.778285 5.186482 7.124795 45 H 4.587357 6.825851 5.997008 7.006715 6.639202 46 H 4.600729 5.592509 4.467771 5.939513 3.821849 47 H 2.674337 8.951085 7.786602 9.075123 8.138904 48 H 2.673181 8.067921 6.701308 8.300542 6.073995 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963700 4.801172 0.000000 39 H 3.095301 4.632522 2.390030 0.000000 40 H 4.975780 6.201092 5.988405 4.955787 0.000000 41 H 4.460382 6.230060 4.724909 2.501819 4.297649 42 H 6.205282 6.991496 4.582171 5.346273 4.212392 43 H 6.842735 5.655009 6.600549 8.272115 9.365280 44 H 7.148478 8.296885 3.768105 4.599080 6.604739 45 H 7.950829 6.661248 7.481966 9.248861 11.196671 46 H 5.533136 4.945192 4.345766 5.923625 9.468745 47 H 9.688975 8.460650 8.858899 10.691116 13.301305 48 H 7.840256 7.199010 6.449476 8.003743 11.902761 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.431171 7.513007 0.000000 44 H 5.503097 4.168857 9.340938 0.000000 45 H 11.600619 9.310442 2.267099 10.392828 0.000000 46 H 8.400481 8.022576 4.774043 7.655185 4.295394 47 H 13.147660 11.271180 4.702797 11.667575 2.461274 48 H 10.446542 10.255749 6.322302 9.330624 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728811156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2336 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2884 1273. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000722 -0.000003157 -0.000001981 2 9 0.000000481 -0.000002407 -0.000000138 3 9 -0.000000291 0.000001267 0.000000615 4 8 -0.000000340 0.000001410 0.000000677 5 7 0.000000027 -0.000001103 0.000003086 6 7 0.000000179 -0.000000215 -0.000001535 7 7 -0.000000382 0.000000106 0.000003892 8 7 -0.000000082 -0.000001194 0.000005298 9 7 -0.000000417 0.000002762 -0.000001108 10 6 0.000000027 -0.000000007 0.000000274 11 6 0.000000170 -0.000000456 -0.000001559 12 6 0.000000192 -0.000001384 0.000001475 13 6 -0.000000105 0.000000354 0.000000341 14 6 -0.000000041 0.000001007 -0.000002754 15 6 0.000000275 -0.000001080 -0.000001650 16 6 0.000000185 -0.000000888 0.000000144 17 6 -0.000000444 0.000001928 0.000000657 18 6 0.000000362 -0.000001120 -0.000001712 19 6 0.000000093 -0.000000604 0.000000220 20 6 -0.000000488 0.000002252 0.000000760 21 6 0.000000232 -0.000002024 0.000003938 22 6 0.000000687 -0.000002738 -0.000001943 23 6 -0.000000232 0.000000988 0.000000519 24 6 0.000000140 -0.000000310 -0.000001585 25 6 -0.000000304 0.000000158 0.000005291 26 6 0.000000345 -0.000001150 -0.000001989 27 6 -0.000000191 0.000001343 -0.000001038 28 6 0.000000225 -0.000000340 -0.000001972 29 6 -0.000000286 0.000002142 -0.000000843 30 6 -0.000000096 0.000001302 -0.000001358 31 6 -0.000000590 0.000002029 -0.000001102 32 1 0.000000421 -0.000001419 -0.000001943 33 1 0.000000176 -0.000001428 0.000001594 34 1 0.000000464 -0.000002594 0.000001024 35 1 -0.000000256 0.000002008 -0.000002395 36 1 -0.000000128 0.000001476 -0.000002694 37 1 0.000000117 0.000000662 -0.000004021 38 1 -0.000000429 0.000001537 0.000001873 39 1 -0.000000633 0.000002891 0.000000826 40 1 0.000000320 -0.000001597 0.000000059 41 1 -0.000000764 0.000003468 0.000000988 42 1 0.000000429 -0.000003122 0.000003447 43 1 0.000000894 -0.000003727 -0.000002051 44 1 -0.000000595 0.000001033 0.000006197 45 1 0.000000628 -0.000002419 -0.000002422 46 1 -0.000000357 0.000001985 -0.000000726 47 1 0.000000323 -0.000001025 -0.000002187 48 1 -0.000000664 0.000003398 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001707 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 0.000000051 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= 5.23D-11 DEPred=-1.39D-12 R=-3.75D+01 Trust test=-3.75D+01 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-7.90887526D-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: 0.09584 0.90416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.284372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550682 2.613051 2 9 0 -3.555464 -0.924305 1.740445 3 9 0 -6.938791 -0.986713 -1.491157 4 8 0 -0.783502 0.306831 -1.221856 5 7 0 -2.203798 2.004647 0.784503 6 7 0 1.569208 -1.036957 0.238665 7 7 0 -1.994679 2.742611 -0.325283 8 7 0 -3.829749 3.466279 0.764827 9 7 0 8.696828 0.780367 -1.731162 10 6 0 -1.506665 -0.179491 -0.116709 11 6 0 -0.867564 -1.537863 0.290946 12 6 0 -1.387747 0.834060 1.046919 13 6 0 -2.976275 -0.397509 -0.489789 14 6 0 -0.783448 -2.491115 -0.903815 15 6 0 0.498723 -1.349536 0.899591 16 6 0 -3.934629 -0.764340 0.453190 17 6 0 -3.420322 -0.237574 -1.803043 18 6 0 2.669101 -0.932655 1.066649 19 6 0 -5.270062 -0.968438 0.152974 20 6 0 -4.752091 -0.433354 -2.158069 21 6 0 -3.306630 2.438568 1.412945 22 6 0 2.416191 -1.173721 2.389664 23 6 0 -5.651859 -0.795516 -1.168847 24 6 0 3.973888 -0.574164 0.479464 25 6 0 -2.993514 3.608022 -0.292561 26 6 0 5.158062 -0.666342 1.223141 27 6 0 4.034266 -0.132061 -0.848429 28 6 0 6.375317 -0.316818 0.660587 29 6 0 5.247077 0.218471 -1.422356 30 6 0 6.420964 0.127767 -0.666398 31 6 0 7.681625 0.489242 -1.256109 32 1 0 -1.519494 -1.969443 1.057601 33 1 0 -0.343417 1.144275 1.131755 34 1 0 -1.718797 0.407347 1.993575 35 1 0 -0.125088 -2.073218 -1.666104 36 1 0 -1.773492 -2.650959 -1.336810 37 1 0 -0.383523 -3.455369 -0.583230 38 1 0 -1.026490 1.241711 -1.341702 39 1 0 -2.695104 0.039287 -2.559138 40 1 0 -5.980300 -1.248914 0.920496 41 1 0 -5.093691 -0.310213 -3.178596 42 1 0 -3.674691 1.985498 2.323011 43 1 0 3.095482 -1.143372 3.228636 44 1 0 -3.115074 4.364809 -1.054129 45 1 0 5.135327 -1.024851 2.246423 46 1 0 3.117405 -0.064924 -1.421947 47 1 0 7.289524 -0.391346 1.238464 48 1 0 5.290748 0.562784 -2.449506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740727 4.679107 0.000000 4 O 4.531282 4.239657 6.295503 0.000000 5 N 4.975449 3.364458 6.045413 2.987523 0.000000 6 N 2.561247 5.341376 8.682216 3.078009 4.876974 7 N 5.885779 4.488825 6.301695 2.864231 1.349055 8 N 7.044967 4.506028 5.880879 4.817535 2.186429 9 N 9.345262 12.848214 15.736987 9.505803 11.253936 10 C 3.802580 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114852 6.351335 2.387160 3.818179 12 C 3.569761 2.876077 6.369547 2.406330 1.450887 13 C 4.990074 2.363666 4.129338 2.416664 2.826816 14 C 3.953257 4.138970 6.363682 2.815963 5.007962 15 C 1.744572 4.162245 7.820737 2.981307 4.308991 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219562 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260932 9.942680 4.323661 5.696709 19 C 6.536533 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593079 21 C 5.820143 3.387932 5.775720 4.225240 1.341441 22 C 1.715290 6.012018 10.129731 5.047093 5.832913 23 C 7.480436 3.588236 1.340386 4.991881 4.852382 24 C 3.981070 7.642238 11.096851 5.128684 6.701278 25 C 7.009085 4.999089 6.173608 4.079903 2.086752 26 C 4.698521 8.732679 12.401771 6.498251 7.843697 27 C 4.972874 8.058158 11.025041 4.852110 6.793043 28 C 6.073787 10.007774 13.503490 7.428406 8.888519 29 C 6.290302 9.423055 12.245513 6.034559 7.973468 30 C 6.755979 10.316436 13.431506 7.228066 8.945072 31 C 8.189680 11.715358 14.696607 8.467162 10.206966 32 H 2.789429 2.388255 6.068831 3.304396 4.041812 33 H 3.266457 3.868691 7.410785 2.536626 2.078904 34 H 3.217333 2.282699 6.429238 3.350206 2.061176 35 H 4.400424 4.969110 6.902004 2.509083 5.191868 36 H 4.818664 3.953006 5.428983 3.121188 5.134179 37 H 3.891875 4.676212 7.063296 3.836923 5.915731 38 H 5.159580 4.537285 6.320088 0.973348 2.547327 39 H 6.418892 4.489447 4.494679 2.348217 3.909470 40 H 6.953990 2.580216 2.608357 5.832385 4.986594 41 H 8.325985 5.190396 2.590270 4.773604 5.423671 42 H 5.677657 2.969941 5.834060 4.872676 2.128590 43 H 2.451437 6.818928 11.089979 6.079185 6.630700 44 H 7.964955 5.998193 6.591707 4.683113 3.127517 45 H 4.424200 8.706088 12.639434 6.988196 8.073279 46 H 4.904728 7.434140 10.098593 3.923687 6.121009 47 H 6.774717 10.869673 14.500008 8.468434 9.801532 48 H 7.116441 9.900636 12.364506 6.202351 8.288909 6 7 8 9 10 6 N 0.000000 7 N 5.225368 0.000000 8 N 7.050158 2.253778 0.000000 9 N 7.614844 10.960622 13.052173 0.000000 10 C 3.212870 2.969907 4.411969 10.374924 0.000000 11 C 2.488272 4.469070 5.834427 10.046925 1.555573 12 C 3.591318 2.427730 3.601601 10.460367 1.547726 13 C 4.647683 3.294077 4.151064 11.797870 1.531821 14 C 2.992461 5.403117 6.896003 10.062938 2.546798 15 C 1.296329 4.946012 6.476566 8.869401 2.534452 16 C 5.514759 4.082663 4.243378 12.911670 2.561610 17 C 5.450046 3.619079 4.525496 12.160045 2.551310 18 C 1.380652 6.098844 7.853456 6.862629 4.405066 19 C 6.840151 4.972801 4.702721 14.201490 3.854650 20 C 6.787304 4.587938 4.959957 13.510322 3.842446 21 C 6.101804 2.198885 1.322838 12.518708 3.526180 22 C 2.315789 6.493411 7.948678 7.761833 4.760168 23 C 7.360923 5.157995 5.022159 14.445913 4.320777 24 C 2.460618 6.875494 8.792233 5.387744 5.526992 25 C 6.532723 1.321998 1.355526 12.113187 4.072702 26 C 3.739842 8.073432 9.902998 4.831536 6.815483 27 C 2.842027 6.699672 8.797351 4.832310 5.589238 28 C 4.878042 8.965985 10.884212 3.509087 7.921406 29 C 4.226323 7.747122 9.885384 3.508827 6.890292 30 C 5.071021 8.819117 10.875256 2.595990 7.952601 31 C 6.474973 9.978726 12.060625 1.158044 9.282786 32 H 3.328704 4.933724 5.913550 10.941293 2.140817 33 H 3.035378 2.721086 4.204861 9.489718 2.159667 34 H 3.997087 3.302526 3.914461 11.067884 2.200609 35 H 2.751840 5.337170 7.093657 9.272183 2.809908 36 H 4.032464 5.492059 6.787170 11.025294 2.769115 37 H 3.215181 6.409160 7.848755 10.085236 3.494348 38 H 3.798360 2.055043 4.152642 9.742044 1.936748 39 H 5.212520 3.576124 4.907182 11.445997 2.725016 40 H 7.583198 5.776627 5.184800 15.052154 4.715175 41 H 7.523301 5.202403 5.604465 13.909092 4.717944 42 H 6.401423 3.226317 2.155155 13.074522 3.916599 43 H 3.358685 7.323998 8.676293 7.724988 5.770628 44 H 7.265872 2.101910 2.150981 12.362347 4.910845 45 H 4.092486 8.464304 10.135974 5.635981 7.100358 46 H 2.469695 5.934504 8.094092 5.651556 4.806121 47 H 5.842809 9.922874 11.778958 3.488853 8.902489 48 H 4.861615 7.895659 10.096817 3.487799 7.224800 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494033 17 C 3.548537 3.660880 1.395490 3.583317 4.888722 18 C 3.670965 4.424894 5.880404 4.269849 2.216357 19 C 4.441314 4.372700 2.449605 4.854385 5.829370 20 C 4.723047 4.816337 2.436794 4.643023 6.144894 21 C 4.797909 2.527950 3.431160 6.002965 5.393883 22 C 3.914111 4.506007 6.162179 4.777051 2.434731 23 C 5.056832 5.074228 2.788956 5.162046 6.512682 24 C 4.940031 5.572453 7.019645 5.312287 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180156 26 C 6.159278 6.717878 8.317082 6.569268 4.720263 27 C 5.225169 5.824428 7.024726 5.364566 4.127698 28 C 7.354380 7.857413 9.422428 7.643483 5.971431 29 C 6.588547 7.106136 8.298954 6.631589 5.513343 30 C 7.537471 8.025601 9.413565 7.669319 6.301404 31 C 8.921388 9.363565 10.722146 8.981319 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189658 2.642384 34 H 2.721652 1.089879 2.897610 4.203669 3.033288 35 H 2.160537 4.172178 3.510126 1.090486 2.737818 36 H 2.170087 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766272 3.750230 39 H 3.735008 3.917205 2.133553 3.577353 4.908377 40 H 5.159447 5.044433 3.426071 5.646100 6.479837 41 H 5.604016 5.735709 3.423558 5.339397 6.999063 42 H 4.941996 2.860827 3.752113 6.229908 5.528648 43 H 4.948876 5.363718 7.158857 5.825775 3.494297 44 H 6.457714 4.456933 4.797647 7.243119 7.037776 45 H 6.334175 6.888023 8.583619 6.863369 4.839161 46 H 4.580778 5.215349 6.173530 4.622934 3.727904 47 H 8.291584 8.765463 10.410260 8.612273 6.866436 48 H 7.060284 7.543268 8.550224 6.972182 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767521 0.000000 19 C 1.383895 2.789571 7.991645 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402077 4.185360 6.869820 4.129198 4.805146 22 C 6.652101 7.247072 1.368373 8.007710 8.521402 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910847 7.745803 1.475049 9.258113 9.116968 25 C 4.534247 4.153593 7.384471 5.130805 4.785962 26 C 9.125758 9.106608 2.508055 10.487245 10.473682 27 C 8.099215 7.516203 2.484381 9.395364 8.888533 28 C 10.321738 10.101004 3.778912 11.674636 11.479443 29 C 9.422702 8.687733 3.763801 10.700497 10.047364 30 C 10.454073 9.913443 4.266664 11.770859 11.286147 31 C 11.808071 11.139148 5.704594 13.109407 12.500481 32 H 2.765947 3.846531 4.315013 3.985866 4.811423 33 H 4.123114 4.471005 3.659664 5.449165 5.722610 34 H 2.942032 4.210157 4.680646 4.229903 5.209971 35 H 4.551612 3.774507 4.071402 5.567795 4.933593 36 H 3.381412 2.958690 5.335336 4.156481 3.803195 37 H 4.574512 4.589586 4.290070 5.532187 5.540495 38 H 3.962720 2.851587 4.917866 5.012656 4.165621 39 H 3.355049 1.083638 6.547189 3.873173 2.148358 40 H 2.153591 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400548 1.083203 42 H 3.335477 4.693727 7.094910 3.997500 5.204970 43 H 7.567644 8.282147 2.213683 8.914742 9.544900 44 H 5.408498 4.672898 8.125115 5.877465 5.188533 45 H 9.249198 9.498269 2.735442 10.614040 10.840225 46 H 7.330519 6.551100 2.673395 8.581744 7.912433 47 H 11.257770 11.134415 4.655195 12.619609 12.511542 48 H 9.761890 8.771615 4.633867 10.984000 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756579 8.826068 0.000000 24 C 7.934349 2.536681 9.768363 0.000000 25 C 2.091511 7.702228 5.217837 8.162806 0.000000 26 C 9.018177 3.022592 11.072158 1.401365 9.328223 27 C 8.100043 3.766758 9.714106 1.400857 7.980408 28 C 10.094468 4.404391 12.174930 2.421961 10.202346 29 C 9.280823 4.948091 10.948938 2.422024 8.981806 30 C 10.212226 5.203037 12.118496 2.791754 10.044119 31 C 11.474558 6.616789 13.395522 4.229700 11.163056 32 H 4.769768 4.230506 4.838555 5.697218 5.924846 33 H 3.245750 3.817182 6.102058 4.692296 3.888668 34 H 2.642764 4.444637 5.188137 5.971814 4.134688 35 H 6.321310 4.869954 5.694293 4.863355 6.510836 36 H 5.984559 5.798473 4.302628 6.375288 6.461715 37 H 6.875156 4.677864 5.930694 5.330824 7.535784 38 H 3.770887 5.622229 5.057095 5.622973 3.251048 39 H 4.680593 7.217158 3.372270 7.354241 4.238195 40 H 4.581325 8.524387 2.163054 9.986774 5.829428 41 H 5.641952 9.388796 2.141532 9.781209 5.300237 42 H 1.081185 6.861775 4.882244 8.273530 3.152428 43 H 7.557385 1.079922 9.796675 2.941691 8.488254 44 H 3.135850 8.551604 5.751295 8.774893 1.080504 45 H 9.162784 2.726973 11.317246 2.161991 9.694742 46 H 7.454684 4.031068 8.803284 2.146684 7.218683 47 H 10.968926 5.068209 13.169582 3.406310 11.139114 48 H 9.609996 5.890339 11.100708 3.406705 9.085973 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152493 8.075694 7.531510 8.391742 33 H 5.792492 4.971345 6.891892 6.215643 7.072729 34 H 7.002684 6.439386 8.235044 7.760649 8.567925 35 H 6.183746 4.662286 7.124163 5.845632 6.978148 36 H 7.651045 6.349285 8.708668 7.584809 8.678702 37 H 6.461487 5.534579 7.555097 6.775315 7.690697 38 H 6.961880 5.267050 7.824635 6.356978 7.560521 39 H 8.745042 6.945524 9.631509 8.025124 9.310907 40 H 11.157692 10.230738 12.393451 11.562706 12.577950 41 H 11.162462 9.422368 12.094524 10.502160 11.793652 42 H 9.287599 8.600587 10.443513 9.836061 10.691585 43 H 2.916129 4.304245 4.246809 5.302425 5.276923 44 H 9.947021 8.448504 10.720326 9.340946 10.442168 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398349 3.329249 0.000000 34 H 9.946613 2.562207 1.782545 0.000000 35 H 8.226729 3.061651 4.269420 4.699613 0.000000 36 H 9.963263 2.502436 4.747918 4.521913 1.777485 37 H 9.003296 2.488118 4.909125 4.831507 1.774753 38 H 8.740984 4.038715 2.567893 3.507068 3.450582 39 H 10.467896 4.300913 4.513770 4.670743 3.444585 40 H 13.942991 4.520702 6.127514 4.696286 6.453951 41 H 12.943871 5.785611 6.577215 6.217407 5.484782 42 H 12.000617 4.678429 3.636500 2.534681 6.707152 43 H 6.618994 5.166603 4.632091 5.206476 5.932552 44 H 11.472991 6.864986 4.778285 5.186482 7.124796 45 H 4.587357 6.825848 5.997019 7.006722 6.639195 46 H 4.600729 5.592512 4.467756 5.939502 3.821861 47 H 2.674336 8.951083 7.786611 9.075128 8.138899 48 H 2.673181 8.067923 6.701297 8.300534 6.074003 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801172 0.000000 39 H 3.095298 4.632520 2.390030 0.000000 40 H 4.975781 6.201093 5.988404 4.955787 0.000000 41 H 4.460379 6.230057 4.724909 2.501819 4.297649 42 H 6.205286 6.991499 4.582173 5.346279 4.212398 43 H 6.842735 5.655009 6.600550 8.272115 9.365280 44 H 7.148479 8.296886 3.768106 4.599084 6.604738 45 H 7.950822 6.661236 7.481974 9.248862 11.196672 46 H 5.533145 4.945206 4.345757 5.923624 9.468744 47 H 9.688970 8.460641 8.858906 10.691118 13.301306 48 H 7.840263 7.199020 6.449471 8.003743 11.902760 41 42 43 44 45 41 H 0.000000 42 H 6.127930 0.000000 43 H 10.431171 7.513004 0.000000 44 H 5.503101 4.168857 9.340939 0.000000 45 H 11.600619 9.310451 2.267104 10.392844 0.000000 46 H 8.400481 8.022563 4.774040 7.655170 4.295394 47 H 13.147661 11.271186 4.702799 11.667590 2.461274 48 H 10.446543 10.255737 6.322299 9.330612 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6727661661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2356 2249. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000714 -0.000003152 -0.000001996 2 9 0.000000493 -0.000002424 -0.000000131 3 9 -0.000000298 0.000001281 0.000000617 4 8 -0.000000333 0.000001412 0.000000670 5 7 -0.000000008 -0.000001111 0.000003094 6 7 0.000000191 -0.000000179 -0.000001508 7 7 -0.000000252 0.000000235 0.000003963 8 7 -0.000000090 -0.000001250 0.000005295 9 7 -0.000000468 0.000002763 -0.000001096 10 6 0.000000010 -0.000000009 0.000000267 11 6 0.000000170 -0.000000420 -0.000001551 12 6 0.000000212 -0.000001390 0.000001463 13 6 -0.000000103 0.000000353 0.000000323 14 6 -0.000000036 0.000001001 -0.000002753 15 6 0.000000281 -0.000001109 -0.000001641 16 6 0.000000172 -0.000000882 0.000000147 17 6 -0.000000435 0.000001926 0.000000662 18 6 0.000000363 -0.000001094 -0.000001727 19 6 0.000000094 -0.000000610 0.000000221 20 6 -0.000000508 0.000002256 0.000000759 21 6 0.000000189 -0.000002034 0.000003908 22 6 0.000000698 -0.000002773 -0.000001959 23 6 -0.000000221 0.000000983 0.000000513 24 6 0.000000134 -0.000000315 -0.000001592 25 6 -0.000000345 0.000000096 0.000005255 26 6 0.000000324 -0.000001106 -0.000002000 27 6 -0.000000191 0.000001292 -0.000001028 28 6 0.000000182 -0.000000335 -0.000001857 29 6 -0.000000359 0.000002090 -0.000000895 30 6 -0.000000175 0.000001288 -0.000001343 31 6 -0.000000391 0.000002072 -0.000001177 32 1 0.000000415 -0.000001426 -0.000001928 33 1 0.000000184 -0.000001435 0.000001596 34 1 0.000000457 -0.000002594 0.000001025 35 1 -0.000000255 0.000002007 -0.000002395 36 1 -0.000000128 0.000001476 -0.000002695 37 1 0.000000115 0.000000661 -0.000004023 38 1 -0.000000426 0.000001540 0.000001879 39 1 -0.000000633 0.000002904 0.000000830 40 1 0.000000321 -0.000001600 0.000000060 41 1 -0.000000764 0.000003480 0.000000990 42 1 0.000000412 -0.000003133 0.000003429 43 1 0.000000892 -0.000003734 -0.000002047 44 1 -0.000000590 0.000001038 0.000006204 45 1 0.000000632 -0.000002368 -0.000002401 46 1 -0.000000336 0.000001942 -0.000000744 47 1 0.000000337 -0.000000973 -0.000002167 48 1 -0.000000647 0.000003360 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001705 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 0.000000021 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= -1.50D-11 DEPred=-1.28D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.16171691D-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: 0.72786 0.27214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 -0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 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1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 -0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A44 2.09234 0.00000 -0.00000 0.00000 0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07638 -0.00000 -0.00000 0.00000 0.00000 2.07638 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11466 -0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 -0.00000 -0.00000 0.00000 0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 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0.00000 0.00000 -0.82120 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02895 -0.00000 -0.00000 0.00000 0.00000 3.02895 D9 0.01403 -0.00000 -0.00000 -0.00000 -0.00000 0.01403 D10 -1.01990 -0.00000 -0.00000 0.00000 0.00000 -1.01990 D11 1.05743 -0.00000 -0.00000 0.00000 0.00000 1.05743 D12 3.12680 -0.00000 -0.00000 0.00000 0.00000 3.12680 D13 1.96643 -0.00000 -0.00000 0.00000 0.00000 1.96643 D14 -2.23942 -0.00000 -0.00000 0.00000 0.00000 -2.23942 D15 -0.17005 -0.00000 -0.00000 0.00000 0.00000 -0.17005 D16 -0.01984 0.00000 -0.00000 0.00000 0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 0.00000 0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 -0.00000 -0.00000 -3.01906 D19 0.12971 -0.00000 0.00000 -0.00000 -0.00000 0.12971 D20 -0.00439 -0.00000 -0.00000 0.00000 0.00000 -0.00439 D21 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00407 D25 3.13230 -0.00000 -0.00000 0.00000 0.00000 3.13230 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 -0.00000 0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 -0.00000 -0.00000 0.00000 0.00000 -0.92874 D31 1.22457 -0.00000 -0.00000 0.00000 0.00000 1.22457 D32 -3.00910 -0.00000 -0.00000 0.00000 0.00000 -3.00910 D33 -2.99482 -0.00000 -0.00000 0.00000 0.00000 -2.99482 D34 -0.84151 -0.00000 -0.00000 0.00000 0.00000 -0.84151 D35 1.20801 -0.00000 -0.00000 0.00000 0.00000 1.20801 D36 1.16520 0.00000 -0.00000 0.00000 0.00000 1.16520 D37 -2.96467 0.00000 -0.00000 0.00000 0.00000 -2.96467 D38 -0.91516 -0.00000 -0.00000 0.00000 0.00000 -0.91516 D39 1.29056 0.00000 -0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 -0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 -0.00000 -0.00000 -0.00000 -2.90113 D42 -2.94488 0.00000 -0.00000 -0.00000 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0.00000 -3.12884 D61 1.05320 -0.00000 0.00000 0.00000 0.00000 1.05320 D62 -1.03913 -0.00000 0.00000 0.00000 0.00000 -1.03913 D63 1.86190 -0.00000 -0.00000 -0.00000 -0.00000 1.86190 D64 -1.28299 -0.00000 0.00000 0.00000 0.00000 -1.28299 D65 -2.25668 -0.00000 -0.00000 0.00000 -0.00000 -2.25668 D66 0.88162 -0.00000 0.00000 0.00000 0.00000 0.88162 D67 -0.17299 -0.00000 -0.00000 -0.00000 -0.00000 -0.17299 D68 2.96530 -0.00000 0.00000 0.00000 0.00000 2.96530 D69 0.00761 -0.00000 -0.00000 -0.00000 -0.00000 0.00761 D70 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D74 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00005 D76 -3.13276 -0.00000 -0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 -0.00000 -0.00000 -0.00000 -0.00000 -0.00400 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 -0.00000 0.00000 -0.00702 D85 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D86 -3.12664 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95713 -0.00000 -0.00000 -0.00000 -0.00000 -2.95714 D90 0.18453 -0.00000 -0.00000 -0.00000 -0.00000 0.18452 D91 0.19262 -0.00000 -0.00000 -0.00000 -0.00000 0.19261 D92 -2.94890 -0.00000 -0.00000 -0.00000 -0.00000 -2.94891 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 -0.00000 -0.00000 -0.00000 -0.00000 0.02109 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12436 0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 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=-1.327567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550683 2.613050 2 9 0 -3.555463 -0.924307 1.740444 3 9 0 -6.938792 -0.986711 -1.491156 4 8 0 -0.783503 0.306830 -1.221857 5 7 0 -2.203798 2.004646 0.784503 6 7 0 1.569208 -1.036957 0.238665 7 7 0 -1.994678 2.742611 -0.325283 8 7 0 -3.829747 3.466281 0.764829 9 7 0 8.696827 0.780369 -1.731161 10 6 0 -1.506665 -0.179492 -0.116709 11 6 0 -0.867564 -1.537864 0.290945 12 6 0 -1.387747 0.834059 1.046919 13 6 0 -2.976275 -0.397509 -0.489790 14 6 0 -0.783448 -2.491115 -0.903816 15 6 0 0.498722 -1.349536 0.899591 16 6 0 -3.934629 -0.764341 0.453190 17 6 0 -3.420323 -0.237573 -1.803043 18 6 0 2.669100 -0.932655 1.066648 19 6 0 -5.270062 -0.968438 0.152974 20 6 0 -4.752092 -0.433353 -2.158068 21 6 0 -3.306629 2.438568 1.412946 22 6 0 2.416191 -1.173722 2.389664 23 6 0 -5.651859 -0.795516 -1.168847 24 6 0 3.973887 -0.574164 0.479464 25 6 0 -2.993512 3.608023 -0.292560 26 6 0 5.158061 -0.666337 1.223143 27 6 0 4.034267 -0.132065 -0.848430 28 6 0 6.375316 -0.316813 0.660589 29 6 0 5.247078 0.218467 -1.422357 30 6 0 6.420964 0.127768 -0.666398 31 6 0 7.681625 0.489243 -1.256108 32 1 0 -1.519494 -1.969444 1.057600 33 1 0 -0.343417 1.144274 1.131755 34 1 0 -1.718798 0.407346 1.993575 35 1 0 -0.125087 -2.073218 -1.666105 36 1 0 -1.773492 -2.650959 -1.336812 37 1 0 -0.383523 -3.455370 -0.583231 38 1 0 -1.026490 1.241710 -1.341702 39 1 0 -2.695105 0.039288 -2.559138 40 1 0 -5.980300 -1.248915 0.920497 41 1 0 -5.093692 -0.310211 -3.178595 42 1 0 -3.674689 1.985499 2.323012 43 1 0 3.095481 -1.143373 3.228636 44 1 0 -3.115071 4.364811 -1.054128 45 1 0 5.135326 -1.024842 2.246426 46 1 0 3.117406 -0.064932 -1.421950 47 1 0 7.289522 -0.391338 1.238467 48 1 0 5.290749 0.562777 -2.449509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531283 4.239657 6.295503 0.000000 5 N 4.975448 3.364460 6.045413 2.987523 0.000000 6 N 2.561246 5.341375 8.682216 3.078009 4.876973 7 N 5.885778 4.488827 6.301695 2.864231 1.349055 8 N 7.044966 4.506031 5.880881 4.817535 2.186429 9 N 9.345262 12.848214 15.736987 9.505803 11.253935 10 C 3.802580 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114852 6.351336 2.387160 3.818180 12 C 3.569761 2.876078 6.369547 2.406330 1.450887 13 C 4.990074 2.363666 4.129338 2.416664 2.826817 14 C 3.953257 4.138970 6.363684 2.815963 5.007962 15 C 1.744572 4.162244 7.820737 2.981307 4.308991 16 C 5.225164 1.351436 3.585376 3.725961 3.282200 17 C 6.219562 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260932 9.942680 4.323662 5.696708 19 C 6.536533 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593079 21 C 5.820143 3.387935 5.775721 4.225240 1.341441 22 C 1.715290 6.012017 10.129731 5.047094 5.832912 23 C 7.480436 3.588236 1.340386 4.991880 4.852382 24 C 3.981070 7.642238 11.096851 5.128684 6.701276 25 C 7.009084 4.999091 6.173609 4.079903 2.086752 26 C 4.698521 8.732678 12.401771 6.498251 7.843693 27 C 4.972874 8.058158 11.025041 4.852111 6.793044 28 C 6.073787 10.007773 13.503490 7.428406 8.888516 29 C 6.290303 9.423055 12.245514 6.034560 7.973469 30 C 6.755979 10.316436 13.431507 7.228066 8.945071 31 C 8.189680 11.715358 14.696608 8.467162 10.206964 32 H 2.789429 2.388255 6.068831 3.304396 4.041813 33 H 3.266456 3.868691 7.410785 2.536627 2.078904 34 H 3.217332 2.282699 6.429237 3.350206 2.061176 35 H 4.400423 4.969110 6.902005 2.509083 5.191868 36 H 4.818664 3.953006 5.428985 3.121187 5.134179 37 H 3.891875 4.676212 7.063297 3.836923 5.915731 38 H 5.159580 4.537286 6.320088 0.973348 2.547327 39 H 6.418892 4.489447 4.494679 2.348217 3.909469 40 H 6.953989 2.580216 2.608357 5.832386 4.986595 41 H 8.325985 5.190396 2.590270 4.773604 5.423670 42 H 5.677656 2.969944 5.834061 4.872677 2.128591 43 H 2.451437 6.818927 11.089978 6.079185 6.630699 44 H 7.964954 5.998195 6.591709 4.683113 3.127517 45 H 4.424200 8.706087 12.639435 6.988195 8.073274 46 H 4.904729 7.434141 10.098594 3.923689 6.121012 47 H 6.774717 10.869671 14.500008 8.468434 9.801528 48 H 7.116441 9.900636 12.364507 6.202352 8.288911 6 7 8 9 10 6 N 0.000000 7 N 5.225367 0.000000 8 N 7.050157 2.253778 0.000000 9 N 7.614844 10.960620 13.052170 0.000000 10 C 3.212870 2.969907 4.411970 10.374924 0.000000 11 C 2.488272 4.469070 5.834428 10.046925 1.555573 12 C 3.591318 2.427730 3.601601 10.460366 1.547726 13 C 4.647684 3.294078 4.151066 11.797870 1.531821 14 C 2.992462 5.403117 6.896005 10.062938 2.546799 15 C 1.296329 4.946012 6.476566 8.869401 2.534452 16 C 5.514759 4.082664 4.243381 12.911670 2.561610 17 C 5.450046 3.619079 4.525497 12.160045 2.551310 18 C 1.380652 6.098843 7.853454 6.862629 4.405066 19 C 6.840151 4.972802 4.702724 14.201489 3.854650 20 C 6.787305 4.587938 4.959958 13.510322 3.842446 21 C 6.101803 2.198885 1.322839 12.518706 3.526181 22 C 2.315789 6.493410 7.948676 7.761834 4.760168 23 C 7.360924 5.157995 5.022161 14.445914 4.320777 24 C 2.460618 6.875492 8.792232 5.387744 5.526992 25 C 6.532723 1.321998 1.355526 12.113185 4.072703 26 C 3.739843 8.073428 9.902993 4.831536 6.815482 27 C 2.842027 6.699673 8.797352 4.832310 5.589238 28 C 4.878042 8.965981 10.884207 3.509087 7.921406 29 C 4.226323 7.747122 9.885384 3.508827 6.890292 30 C 5.071021 8.819116 10.875254 2.595990 7.952601 31 C 6.474973 9.978725 12.060622 1.158044 9.282785 32 H 3.328704 4.933724 5.913552 10.941293 2.140817 33 H 3.035377 2.721086 4.204860 9.489717 2.159668 34 H 3.997087 3.302526 3.914461 11.067883 2.200609 35 H 2.751840 5.337170 7.093658 9.272183 2.809908 36 H 4.032464 5.492059 6.787172 11.025294 2.769115 37 H 3.215181 6.409160 7.848756 10.085236 3.494348 38 H 3.798360 2.055043 4.152642 9.742044 1.936748 39 H 5.212520 3.576124 4.907183 11.445998 2.725016 40 H 7.583198 5.776628 5.184803 15.052154 4.715175 41 H 7.523302 5.202403 5.604466 13.909093 4.717944 42 H 6.401422 3.226317 2.155155 13.074520 3.916600 43 H 3.358685 7.323998 8.676292 7.724989 5.770628 44 H 7.265871 2.101910 2.150981 12.362344 4.910846 45 H 4.092487 8.464299 10.135968 5.635981 7.100357 46 H 2.469694 5.934508 8.094096 5.651556 4.806122 47 H 5.842809 9.922869 11.778951 3.488853 8.902488 48 H 4.861614 7.895661 10.096819 3.487798 7.224801 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840984 4.494033 17 C 3.548538 3.660880 1.395490 3.583318 4.888722 18 C 3.670965 4.424893 5.880404 4.269850 2.216357 19 C 4.441315 4.372700 2.449605 4.854386 5.829370 20 C 4.723047 4.816336 2.436794 4.643025 6.144894 21 C 4.797909 2.527950 3.431162 6.002967 5.393882 22 C 3.914111 4.506006 6.162179 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162047 6.512682 24 C 4.940031 5.572452 7.019645 5.312287 3.585315 25 C 5.598240 3.473840 4.010422 6.515943 6.180156 26 C 6.159278 6.717876 8.317081 6.569269 4.720263 27 C 5.225169 5.824429 7.024726 5.364565 4.127697 28 C 7.354380 7.857411 9.422427 7.643484 5.971431 29 C 6.588546 7.106136 8.298954 6.631588 5.513343 30 C 7.537471 8.025601 9.413565 7.669319 6.301404 31 C 8.921388 9.363564 10.722146 8.981319 7.721544 32 H 1.095004 2.806618 2.643408 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721652 1.089879 2.897610 4.203669 3.033287 35 H 2.160537 4.172178 3.510127 1.090486 2.737818 36 H 2.170087 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766272 3.750230 39 H 3.735008 3.917204 2.133553 3.577354 4.908377 40 H 5.159447 5.044433 3.426071 5.646101 6.479837 41 H 5.604016 5.735708 3.423558 5.339398 6.999064 42 H 4.941996 2.860827 3.752114 6.229909 5.528648 43 H 4.948876 5.363717 7.158857 5.825775 3.494297 44 H 6.457714 4.456933 4.797648 7.243120 7.037775 45 H 6.334176 6.888020 8.583618 6.863371 4.839162 46 H 4.580777 5.215352 6.173531 4.622931 3.727903 47 H 8.291584 8.765460 10.410260 8.612275 6.866436 48 H 7.060283 7.543269 8.550225 6.972180 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767521 0.000000 19 C 1.383895 2.789571 7.991645 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402079 4.185361 6.869818 4.129200 4.805147 22 C 6.652101 7.247072 1.368373 8.007710 8.521402 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910846 7.745803 1.475049 9.258113 9.116969 25 C 4.534249 4.153594 7.384469 5.130807 4.785964 26 C 9.125758 9.106608 2.508055 10.487244 10.473682 27 C 8.099215 7.516204 2.484381 9.395364 8.888534 28 C 10.321737 10.101005 3.778912 11.674636 11.479443 29 C 9.422703 8.687734 3.763801 10.700498 10.047365 30 C 10.454073 9.913443 4.266664 11.770859 11.286147 31 C 11.808071 11.139149 5.704594 13.109407 12.500481 32 H 2.765947 3.846531 4.315013 3.985865 4.811423 33 H 4.123114 4.471005 3.659663 5.449165 5.722610 34 H 2.942031 4.210156 4.680646 4.229903 5.209971 35 H 4.551613 3.774509 4.071402 5.567796 4.933595 36 H 3.381412 2.958691 5.335336 4.156483 3.803196 37 H 4.574512 4.589587 4.290070 5.532187 5.540497 38 H 3.962720 2.851587 4.917866 5.012656 4.165621 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153591 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335479 4.693727 7.094909 3.997502 5.204970 43 H 7.567643 8.282148 2.213683 8.914742 9.544900 44 H 5.408501 4.672900 8.125114 5.877468 5.188535 45 H 9.249197 9.498269 2.735442 10.614039 10.840225 46 H 7.330520 6.551102 2.673395 8.581744 7.912434 47 H 11.257769 11.134415 4.655195 12.619608 12.511543 48 H 9.761890 8.771616 4.633867 10.984001 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837637 0.000000 23 C 4.756581 8.826068 0.000000 24 C 7.934347 2.536681 9.768363 0.000000 25 C 2.091511 7.702227 5.217839 8.162804 0.000000 26 C 9.018173 3.022592 11.072158 1.401365 9.328219 27 C 8.100044 3.766758 9.714107 1.400857 7.980409 28 C 10.094465 4.404391 12.174930 2.421961 10.202341 29 C 9.280823 4.948092 10.948938 2.422024 8.981807 30 C 10.212224 5.203037 12.118497 2.791754 10.044117 31 C 11.474556 6.616789 13.395522 4.229700 11.163053 32 H 4.769769 4.230506 4.838555 5.697218 5.924847 33 H 3.245750 3.817181 6.102058 4.692295 3.888668 34 H 2.642764 4.444636 5.188137 5.971814 4.134688 35 H 6.321311 4.869954 5.694295 4.863355 6.510837 36 H 5.984560 5.798473 4.302629 6.375288 6.461716 37 H 6.875156 4.677864 5.930695 5.330824 7.535785 38 H 3.770887 5.622229 5.057095 5.622973 3.251048 39 H 4.680593 7.217158 3.372270 7.354242 4.238195 40 H 4.581327 8.524386 2.163054 9.986773 5.829431 41 H 5.641953 9.388796 2.141532 9.781210 5.300237 42 H 1.081185 6.861774 4.882245 8.273528 3.152428 43 H 7.557383 1.079922 9.796674 2.941691 8.488252 44 H 3.135850 8.551603 5.751297 8.774891 1.080504 45 H 9.162778 2.726972 11.317246 2.161991 9.694736 46 H 7.454687 4.031069 8.803285 2.146684 7.218687 47 H 10.968921 5.068208 13.169581 3.406310 11.139108 48 H 9.609998 5.890340 11.100709 3.406705 9.085975 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152493 8.075694 7.531509 8.391742 33 H 5.792489 4.971346 6.891889 6.215644 7.072728 34 H 7.002682 6.439387 8.235043 7.760650 8.567925 35 H 6.183747 4.662284 7.124163 5.845630 6.978147 36 H 7.651047 6.349283 8.708668 7.584808 8.678702 37 H 6.461489 5.534578 7.555099 6.775313 7.690698 38 H 6.961879 5.267052 7.824634 6.356979 7.560521 39 H 8.745043 6.945525 9.631509 8.025125 9.310907 40 H 11.157692 10.230738 12.393450 11.562706 12.577950 41 H 11.162463 9.422369 12.094524 10.502161 11.793653 42 H 9.287595 8.600588 10.443510 9.836062 10.691583 43 H 2.916128 4.304246 4.246809 5.302425 5.276924 44 H 9.947016 8.448505 10.720322 9.340947 10.442166 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800968 0.000000 33 H 8.398348 3.329249 0.000000 34 H 9.946612 2.562207 1.782545 0.000000 35 H 8.226729 3.061651 4.269419 4.699613 0.000000 36 H 9.963263 2.502436 4.747918 4.521913 1.777485 37 H 9.003296 2.488118 4.909125 4.831507 1.774753 38 H 8.740984 4.038715 2.567893 3.507068 3.450582 39 H 10.467897 4.300913 4.513770 4.670742 3.444587 40 H 13.942991 4.520702 6.127514 4.696286 6.453952 41 H 12.943871 5.785611 6.577215 6.217406 5.484784 42 H 12.000615 4.678430 3.636500 2.534681 6.707153 43 H 6.618994 5.166603 4.632090 5.206475 5.932551 44 H 11.472988 6.864987 4.778285 5.186482 7.124797 45 H 4.587357 6.825849 5.997014 7.006719 6.639197 46 H 4.600729 5.592511 4.467760 5.939505 3.821857 47 H 2.674336 8.951084 7.786607 9.075126 8.138900 48 H 2.673181 8.067922 6.701299 8.300536 6.074000 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801172 0.000000 39 H 3.095299 4.632521 2.390030 0.000000 40 H 4.975782 6.201093 5.988405 4.955787 0.000000 41 H 4.460381 6.230059 4.724909 2.501819 4.297649 42 H 6.205288 6.991500 4.582173 5.346279 4.212401 43 H 6.842735 5.655009 6.600550 8.272116 9.365279 44 H 7.148480 8.296887 3.768106 4.599084 6.604741 45 H 7.950825 6.661240 7.481972 9.248863 11.196671 46 H 5.533142 4.945202 4.345760 5.923626 9.468745 47 H 9.688971 8.460644 8.858904 10.691119 13.301305 48 H 7.840261 7.199018 6.449473 8.003744 11.902761 41 42 43 44 45 41 H 0.000000 42 H 6.127930 0.000000 43 H 10.431171 7.513002 0.000000 44 H 5.503102 4.168857 9.340938 0.000000 45 H 11.600619 9.310445 2.267102 10.392837 0.000000 46 H 8.400482 8.022566 4.774041 7.655174 4.295394 47 H 13.147662 11.271181 4.702798 11.667583 2.461274 48 H 10.446545 10.255739 6.322300 9.330615 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6727207582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2278 86. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000757 -0.000003174 -0.000001964 2 9 0.000000500 -0.000002411 -0.000000136 3 9 -0.000000289 0.000001270 0.000000611 4 8 -0.000000324 0.000001419 0.000000684 5 7 0.000000046 -0.000001140 0.000003110 6 7 0.000000145 -0.000000210 -0.000001535 7 7 -0.000000273 0.000000252 0.000003968 8 7 -0.000000101 -0.000001284 0.000005281 9 7 -0.000000525 0.000002730 -0.000001075 10 6 -0.000000024 0.000000013 0.000000251 11 6 0.000000194 -0.000000442 -0.000001556 12 6 0.000000197 -0.000001411 0.000001472 13 6 -0.000000084 0.000000360 0.000000365 14 6 -0.000000038 0.000001033 -0.000002741 15 6 0.000000329 -0.000001060 -0.000001675 16 6 0.000000164 -0.000000865 0.000000137 17 6 -0.000000435 0.000001918 0.000000652 18 6 0.000000345 -0.000001135 -0.000001721 19 6 0.000000104 -0.000000603 0.000000225 20 6 -0.000000497 0.000002249 0.000000750 21 6 0.000000161 -0.000001992 0.000003905 22 6 0.000000682 -0.000002738 -0.000001938 23 6 -0.000000235 0.000000981 0.000000526 24 6 0.000000165 -0.000000307 -0.000001573 25 6 -0.000000338 0.000000097 0.000005227 26 6 0.000000289 -0.000001174 -0.000002008 27 6 -0.000000220 0.000001344 -0.000000986 28 6 0.000000182 -0.000000429 -0.000001745 29 6 -0.000000503 0.000002157 -0.000000978 30 6 -0.000000265 0.000001251 -0.000001280 31 6 -0.000000112 0.000002168 -0.000001295 32 1 0.000000402 -0.000001432 -0.000001923 33 1 0.000000190 -0.000001429 0.000001586 34 1 0.000000460 -0.000002588 0.000001031 35 1 -0.000000258 0.000002004 -0.000002398 36 1 -0.000000135 0.000001477 -0.000002695 37 1 0.000000115 0.000000662 -0.000004022 38 1 -0.000000426 0.000001538 0.000001876 39 1 -0.000000638 0.000002897 0.000000818 40 1 0.000000319 -0.000001596 0.000000057 41 1 -0.000000761 0.000003472 0.000000985 42 1 0.000000421 -0.000003141 0.000003438 43 1 0.000000878 -0.000003733 -0.000002049 44 1 -0.000000597 0.000001028 0.000006208 45 1 0.000000645 -0.000002406 -0.000002434 46 1 -0.000000339 0.000001983 -0.000000736 47 1 0.000000364 -0.000001014 -0.000002182 48 1 -0.000000636 0.000003410 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000059 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= 1.14D-11 DEPred=-1.33D-12 R=-8.56D+00 Trust test=-8.56D+00 RLast= 9.53D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-7.87832289D-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: 0.29786 0.70214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 -0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 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0.00000 0.00000 1.92505 A55 2.13964 0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 -0.00000 0.00000 -0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A62 2.13462 0.00000 -0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 -0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 -0.00000 -0.00000 0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 -0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 -0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10571 0.00000 -0.00000 0.00000 0.00000 2.10571 A73 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3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.113910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550681 2.613052 2 9 0 -3.555464 -0.924306 1.740444 3 9 0 -6.938790 -0.986712 -1.491159 4 8 0 -0.783502 0.306832 -1.221854 5 7 0 -2.203800 2.004647 0.784505 6 7 0 1.569209 -1.036957 0.238666 7 7 0 -1.994678 2.742613 -0.325280 8 7 0 -3.829754 3.466276 0.764824 9 7 0 8.696828 0.780365 -1.731164 10 6 0 -1.506665 -0.179490 -0.116707 11 6 0 -0.867563 -1.537862 0.290948 12 6 0 -1.387748 0.834061 1.046921 13 6 0 -2.976275 -0.397508 -0.489789 14 6 0 -0.783448 -2.491114 -0.903813 15 6 0 0.498723 -1.349535 0.899592 16 6 0 -3.934629 -0.764340 0.453189 17 6 0 -3.420321 -0.237573 -1.803043 18 6 0 2.669101 -0.932654 1.066649 19 6 0 -5.270062 -0.968438 0.152973 20 6 0 -4.752090 -0.433352 -2.158069 21 6 0 -3.306635 2.438565 1.412943 22 6 0 2.416193 -1.173720 2.389664 23 6 0 -5.651858 -0.795516 -1.168849 24 6 0 3.973888 -0.574165 0.479463 25 6 0 -2.993515 3.608022 -0.292561 26 6 0 5.158063 -0.666342 1.223141 27 6 0 4.034266 -0.132062 -0.848429 28 6 0 6.375317 -0.316818 0.660586 29 6 0 5.247077 0.218470 -1.422357 30 6 0 6.420964 0.127766 -0.666400 31 6 0 7.681626 0.489241 -1.256111 32 1 0 -1.519493 -1.969442 1.057603 33 1 0 -0.343418 1.144276 1.131758 34 1 0 -1.718799 0.407347 1.993577 35 1 0 -0.125088 -2.073217 -1.666103 36 1 0 -1.773492 -2.650958 -1.336808 37 1 0 -0.383522 -3.455368 -0.583228 38 1 0 -1.026489 1.241712 -1.341700 39 1 0 -2.695102 0.039289 -2.559137 40 1 0 -5.980300 -1.248915 0.920495 41 1 0 -5.093689 -0.310211 -3.178596 42 1 0 -3.674698 1.985493 2.323007 43 1 0 3.095483 -1.143371 3.228637 44 1 0 -3.115074 4.364809 -1.054129 45 1 0 5.135328 -1.024850 2.246423 46 1 0 3.117405 -0.064925 -1.421947 47 1 0 7.289524 -0.391346 1.238463 48 1 0 5.290748 0.562782 -2.449508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740728 4.679107 0.000000 4 O 4.531282 4.239657 6.295503 0.000000 5 N 4.975449 3.364459 6.045412 2.987523 0.000000 6 N 2.561247 5.341377 8.682216 3.078008 4.876975 7 N 5.885778 4.488827 6.301697 2.864232 1.349055 8 N 7.044969 4.506027 5.880872 4.817533 2.186429 9 N 9.345262 12.848215 15.736986 9.505802 11.253939 10 C 3.802580 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114852 6.351336 2.387160 3.818179 12 C 3.569761 2.876077 6.369547 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826816 14 C 3.953257 4.138969 6.363682 2.815964 5.007962 15 C 1.744572 4.162246 7.820738 2.981306 4.308992 16 C 5.225166 1.351436 3.585376 3.725961 3.282199 17 C 6.219562 3.611948 3.610832 2.754446 3.633576 18 C 2.535022 6.260934 9.942680 4.323661 5.696710 19 C 6.536535 2.337062 2.342682 4.862683 4.317410 20 C 7.373674 4.107476 2.352155 4.144160 4.593078 21 C 5.820145 3.387930 5.775714 4.225238 1.341441 22 C 1.715290 6.012020 10.129732 5.047093 5.832914 23 C 7.480437 3.588236 1.340386 4.991880 4.852381 24 C 3.981070 7.642239 11.096851 5.128683 6.701279 25 C 7.009085 4.999089 6.173606 4.079902 2.086752 26 C 4.698521 8.732680 12.401771 6.498250 7.843698 27 C 4.972874 8.058159 11.025040 4.852109 6.793045 28 C 6.073787 10.007775 13.503489 7.428406 8.888521 29 C 6.290302 9.423056 12.245512 6.034558 7.973471 30 C 6.755979 10.316438 13.431505 7.228065 8.945075 31 C 8.189680 11.715359 14.696606 8.467162 10.206968 32 H 2.789429 2.388255 6.068832 3.304396 4.041812 33 H 3.266457 3.868691 7.410785 2.536626 2.078904 34 H 3.217334 2.282699 6.429237 3.350206 2.061176 35 H 4.400424 4.969109 6.902002 2.509084 5.191868 36 H 4.818664 3.953004 5.428982 3.121189 5.134179 37 H 3.891875 4.676211 7.063296 3.836923 5.915731 38 H 5.159579 4.537286 6.320088 0.973348 2.547327 39 H 6.418892 4.489447 4.494679 2.348217 3.909469 40 H 6.953991 2.580216 2.608357 5.832385 4.986594 41 H 8.325986 5.190396 2.590270 4.773604 5.423670 42 H 5.677659 2.969937 5.834051 4.872674 2.128590 43 H 2.451437 6.818930 11.089980 6.079184 6.630701 44 H 7.964955 5.998193 6.591705 4.683112 3.127517 45 H 4.424200 8.706090 12.639435 6.988195 8.073280 46 H 4.904728 7.434141 10.098591 3.923687 6.121011 47 H 6.774717 10.869674 14.500008 8.468433 9.801534 48 H 7.116441 9.900637 12.364505 6.202351 8.288912 6 7 8 9 10 6 N 0.000000 7 N 5.225368 0.000000 8 N 7.050159 2.253778 0.000000 9 N 7.614844 10.960622 13.052177 0.000000 10 C 3.212870 2.969907 4.411967 10.374924 0.000000 11 C 2.488272 4.469071 5.834426 10.046925 1.555573 12 C 3.591320 2.427730 3.601601 10.460369 1.547726 13 C 4.647683 3.294079 4.151061 11.797869 1.531821 14 C 2.992461 5.403118 6.896001 10.062937 2.546799 15 C 1.296329 4.946012 6.476566 8.869401 2.534452 16 C 5.514760 4.082664 4.243375 12.911670 2.561610 17 C 5.450045 3.619081 4.525491 12.160043 2.551310 18 C 1.380652 6.098844 7.853458 6.862629 4.405066 19 C 6.840151 4.972803 4.702716 14.201489 3.854650 20 C 6.787304 4.587940 4.959950 13.510320 3.842446 21 C 6.101805 2.198885 1.322838 12.518712 3.526178 22 C 2.315789 6.493410 7.948680 7.761834 4.760168 23 C 7.360923 5.157996 5.022153 14.445912 4.320777 24 C 2.460618 6.875494 8.792236 5.387744 5.526992 25 C 6.532724 1.321998 1.355526 12.113189 4.072702 26 C 3.739842 8.073431 9.903001 4.831536 6.815483 27 C 2.842027 6.699673 8.797354 4.832310 5.589238 28 C 4.878042 8.965985 10.884215 3.509087 7.921407 29 C 4.226323 7.747122 9.885387 3.508827 6.890292 30 C 5.071021 8.819117 10.875260 2.595990 7.952601 31 C 6.474973 9.978727 12.060629 1.158044 9.282786 32 H 3.328704 4.933724 5.913548 10.941293 2.140817 33 H 3.035380 2.721085 4.204861 9.489721 2.159668 34 H 3.997089 3.302526 3.914461 11.067887 2.200609 35 H 2.751840 5.337171 7.093654 9.272183 2.809908 36 H 4.032464 5.492060 6.787166 11.025293 2.769115 37 H 3.215180 6.409161 7.848752 10.085235 3.494348 38 H 3.798359 2.055043 4.152640 9.742044 1.936748 39 H 5.212519 3.576125 4.907177 11.445995 2.725016 40 H 7.583199 5.776628 5.184796 15.052155 4.715175 41 H 7.523300 5.202404 5.604457 13.909089 4.717944 42 H 6.401425 3.226317 2.155155 13.074528 3.916596 43 H 3.358685 7.323998 8.676297 7.724989 5.770629 44 H 7.265872 2.101910 2.150981 12.362348 4.910845 45 H 4.092486 8.464303 10.135978 5.635981 7.100358 46 H 2.469695 5.934505 8.094095 5.651556 4.806121 47 H 5.842809 9.922874 11.778962 3.488853 8.902489 48 H 4.861615 7.895660 10.096820 3.487799 7.224801 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059917 0.000000 15 C 1.507532 2.889389 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840983 4.494034 17 C 3.548537 3.660880 1.395490 3.583317 4.888722 18 C 3.670965 4.424895 5.880404 4.269849 2.216357 19 C 4.441315 4.372700 2.449605 4.854384 5.829370 20 C 4.723047 4.816336 2.436794 4.643023 6.144894 21 C 4.797907 2.527950 3.431156 6.002963 5.393883 22 C 3.914111 4.506008 6.162180 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162046 6.512682 24 C 4.940031 5.572455 7.019645 5.312287 3.585314 25 C 5.598239 3.473839 4.010420 6.515941 6.180156 26 C 6.159278 6.717879 8.317082 6.569267 4.720263 27 C 5.225169 5.824430 7.024726 5.364566 4.127697 28 C 7.354380 7.857415 9.422428 7.643482 5.971431 29 C 6.588546 7.106138 8.298953 6.631588 5.513343 30 C 7.537471 8.025603 9.413565 7.669319 6.301404 31 C 8.921388 9.363567 10.722146 8.981319 7.721544 32 H 1.095004 2.806617 2.643409 2.158948 2.117180 33 H 2.859293 1.092729 3.455205 4.189658 2.642384 34 H 2.721652 1.089879 2.897610 4.203669 3.033289 35 H 2.160537 4.172178 3.510125 1.090486 2.737818 36 H 2.170087 4.239849 2.691127 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722434 38 H 3.227511 2.449938 2.685974 3.766272 3.750230 39 H 3.735008 3.917204 2.133553 3.577354 4.908376 40 H 5.159447 5.044433 3.426071 5.646099 6.479838 41 H 5.604016 5.735708 3.423558 5.339397 6.999063 42 H 4.941993 2.860827 3.752107 6.229904 5.528649 43 H 4.948876 5.363719 7.158858 5.825775 3.494297 44 H 6.457713 4.456933 4.797647 7.243118 7.037775 45 H 6.334175 6.888024 8.583619 6.863368 4.839161 46 H 4.580778 5.215352 6.173529 4.622933 3.727904 47 H 8.291584 8.765465 10.410260 8.612273 6.866436 48 H 7.060283 7.543270 8.550223 6.972181 6.151173 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634299 6.767520 0.000000 19 C 1.383895 2.789571 7.991646 0.000000 20 C 2.756169 1.392115 8.106922 2.428071 0.000000 21 C 3.402073 4.185355 6.869823 4.129193 4.805140 22 C 6.652102 7.247072 1.368373 8.007711 8.521402 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910847 7.745802 1.475049 9.258113 9.116968 25 C 4.534247 4.153591 7.384471 5.130804 4.785960 26 C 9.125759 9.106607 2.508055 10.487245 10.473681 27 C 8.099215 7.516202 2.484381 9.395364 8.888531 28 C 10.321739 10.101003 3.778912 11.674637 11.479442 29 C 9.422703 8.687732 3.763801 10.700497 10.047362 30 C 10.454073 9.913441 4.266664 11.770859 11.286145 31 C 11.808071 11.139147 5.704594 13.109407 12.500479 32 H 2.765948 3.846532 4.315013 3.985866 4.811424 33 H 4.123114 4.471005 3.659666 5.449165 5.722610 34 H 2.942032 4.210157 4.680648 4.229903 5.209971 35 H 4.551611 3.774507 4.071402 5.567794 4.933592 36 H 3.381410 2.958691 5.335336 4.156480 3.803195 37 H 4.574511 4.589586 4.290069 5.532186 5.540496 38 H 3.962720 2.851587 4.917865 5.012656 4.165622 39 H 3.355049 1.083638 6.547189 3.873173 2.148358 40 H 2.153592 3.872204 8.656415 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400548 1.083203 42 H 3.335471 4.693720 7.094914 3.997492 5.204962 43 H 7.567645 8.282147 2.213683 8.914744 9.544901 44 H 5.408499 4.672897 8.125115 5.877465 5.188532 45 H 9.249199 9.498269 2.735442 10.614041 10.840224 46 H 7.330519 6.551099 2.673395 8.581743 7.912431 47 H 11.257771 11.134414 4.655195 12.619609 12.511542 48 H 9.761890 8.771614 4.633867 10.984000 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756574 8.826069 0.000000 24 C 7.934352 2.536681 9.768363 0.000000 25 C 2.091511 7.702229 5.217836 8.162807 0.000000 26 C 9.018181 3.022592 11.072158 1.401365 9.328224 27 C 8.100047 3.766758 9.714105 1.400857 7.980409 28 C 10.094473 4.404391 12.174930 2.421961 10.202347 29 C 9.280827 4.948091 10.948937 2.422024 8.981808 30 C 10.212230 5.203037 12.118496 2.791754 10.044121 31 C 11.474562 6.616789 13.395521 4.229700 11.163058 32 H 4.769766 4.230506 4.838556 5.697217 5.924845 33 H 3.245751 3.817183 6.102058 4.692298 3.888668 34 H 2.642764 4.444639 5.188137 5.971817 4.134688 35 H 6.321308 4.869954 5.694292 4.863355 6.510835 36 H 5.984555 5.798473 4.302627 6.375288 6.461714 37 H 6.875153 4.677864 5.930694 5.330823 7.535784 38 H 3.770885 5.622228 5.057095 5.622972 3.251047 39 H 4.680589 7.217157 3.372270 7.354240 4.238192 40 H 4.581321 8.524389 2.163054 9.986774 5.829428 41 H 5.641946 9.388796 2.141532 9.781208 5.300234 42 H 1.081185 6.861780 4.882235 8.273534 3.152428 43 H 7.557389 1.079922 9.796676 2.941691 8.488255 44 H 3.135850 8.551604 5.751295 8.774893 1.080504 45 H 9.162787 2.726973 11.317246 2.161991 9.694743 46 H 7.454687 4.031068 8.803283 2.146684 7.218684 47 H 10.968930 5.068209 13.169581 3.406310 11.139115 48 H 9.609999 5.890339 11.100706 3.406705 9.085974 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152493 8.075693 7.531510 8.391742 33 H 5.792494 4.971348 6.891894 6.215646 7.072732 34 H 7.002686 6.439388 8.235047 7.760652 8.567928 35 H 6.183746 4.662285 7.124162 5.845631 6.978147 36 H 7.651045 6.349284 8.708667 7.584809 8.678702 37 H 6.461486 5.534578 7.555096 6.775314 7.690696 38 H 6.961879 5.267050 7.824634 6.356978 7.560520 39 H 8.745041 6.945523 9.631508 8.025122 9.310905 40 H 11.157693 10.230738 12.393451 11.562706 12.577951 41 H 11.162461 9.422366 12.094522 10.502158 11.793651 42 H 9.287605 8.600592 10.443519 9.836066 10.691590 43 H 2.916129 4.304245 4.246809 5.302425 5.276923 44 H 9.947021 8.448504 10.720327 9.340947 10.442169 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800968 0.000000 33 H 8.398352 3.329248 0.000000 34 H 9.946615 2.562206 1.782545 0.000000 35 H 8.226729 3.061651 4.269421 4.699614 0.000000 36 H 9.963263 2.502435 4.747919 4.521912 1.777485 37 H 9.003295 2.488118 4.909126 4.831507 1.774753 38 H 8.740984 4.038715 2.567892 3.507068 3.450582 39 H 10.467894 4.300914 4.513770 4.670743 3.444585 40 H 13.942991 4.520703 6.127514 4.696286 6.453950 41 H 12.943868 5.785612 6.577215 6.217407 5.484781 42 H 12.000622 4.678426 3.636502 2.534681 6.707149 43 H 6.618994 5.166603 4.632092 5.206478 5.932552 44 H 11.472992 6.864986 4.778285 5.186482 7.124795 45 H 4.587357 6.825848 5.997020 7.006724 6.639195 46 H 4.600729 5.592511 4.467760 5.939505 3.821860 47 H 2.674337 8.951083 7.786613 9.075131 8.138899 48 H 2.673181 8.067923 6.701301 8.300537 6.074002 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963700 4.801172 0.000000 39 H 3.095300 4.632521 2.390030 0.000000 40 H 4.975779 6.201092 5.988405 4.955787 0.000000 41 H 4.460380 6.230058 4.724909 2.501819 4.297649 42 H 6.205281 6.991496 4.582171 5.346274 4.212391 43 H 6.842735 5.655009 6.600549 8.272115 9.365282 44 H 7.148479 8.296885 3.768106 4.599082 6.604738 45 H 7.950822 6.661235 7.481973 9.248862 11.196673 46 H 5.533145 4.945205 4.345757 5.923623 9.468744 47 H 9.688970 8.460640 8.858905 10.691117 13.301307 48 H 7.840262 7.199019 6.449471 8.003741 11.902760 41 42 43 44 45 41 H 0.000000 42 H 6.127922 0.000000 43 H 10.431171 7.513009 0.000000 44 H 5.503098 4.168857 9.340939 0.000000 45 H 11.600618 9.310456 2.267104 10.392844 0.000000 46 H 8.400479 8.022566 4.774040 7.655170 4.295394 47 H 13.147660 11.271192 4.702799 11.667590 2.461274 48 H 10.446541 10.255741 6.322299 9.330613 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728186492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000003156 -0.000001986 2 9 0.000000488 -0.000002418 -0.000000149 3 9 -0.000000298 0.000001280 0.000000617 4 8 -0.000000335 0.000001414 0.000000678 5 7 -0.000000002 -0.000001154 0.000003062 6 7 0.000000137 -0.000000200 -0.000001554 7 7 -0.000000293 0.000000165 0.000003904 8 7 -0.000000029 -0.000001187 0.000005319 9 7 -0.000000449 0.000002768 -0.000001094 10 6 0.000000017 -0.000000011 0.000000275 11 6 0.000000164 -0.000000431 -0.000001556 12 6 0.000000194 -0.000001395 0.000001462 13 6 -0.000000124 0.000000356 0.000000347 14 6 -0.000000040 0.000001005 -0.000002759 15 6 0.000000322 -0.000001081 -0.000001663 16 6 0.000000177 -0.000000874 0.000000148 17 6 -0.000000437 0.000001927 0.000000661 18 6 0.000000297 -0.000001120 -0.000001694 19 6 0.000000105 -0.000000604 0.000000218 20 6 -0.000000496 0.000002259 0.000000758 21 6 0.000000198 -0.000002009 0.000003932 22 6 0.000000698 -0.000002769 -0.000001892 23 6 -0.000000228 0.000000974 0.000000522 24 6 0.000000150 -0.000000311 -0.000001585 25 6 -0.000000380 0.000000103 0.000005273 26 6 0.000000388 -0.000001126 -0.000001969 27 6 -0.000000201 0.000001324 -0.000001080 28 6 0.000000200 -0.000000318 -0.000001929 29 6 -0.000000282 0.000002110 -0.000000865 30 6 -0.000000101 0.000001302 -0.000001356 31 6 -0.000000529 0.000002034 -0.000001127 32 1 0.000000413 -0.000001425 -0.000001934 33 1 0.000000190 -0.000001427 0.000001595 34 1 0.000000458 -0.000002593 0.000001018 35 1 -0.000000254 0.000002009 -0.000002393 36 1 -0.000000125 0.000001477 -0.000002693 37 1 0.000000117 0.000000665 -0.000004020 38 1 -0.000000424 0.000001544 0.000001876 39 1 -0.000000629 0.000002896 0.000000826 40 1 0.000000323 -0.000001598 0.000000060 41 1 -0.000000767 0.000003476 0.000000985 42 1 0.000000420 -0.000003126 0.000003445 43 1 0.000000883 -0.000003731 -0.000002060 44 1 -0.000000587 0.000001027 0.000006208 45 1 0.000000625 -0.000002385 -0.000002414 46 1 -0.000000358 0.000001952 -0.000000739 47 1 0.000000316 -0.000000990 -0.000002177 48 1 -0.000000661 0.000003370 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000026 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= -4.55D-12 DEPred=-4.11D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.24776450D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 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D103 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12436 0.00000 0.00000 -0.00000 -0.00000 3.12436 D112 -0.01068 0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.496937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757811 -1.550683 2.613050 2 9 0 -3.555462 -0.924300 1.740447 3 9 0 -6.938795 -0.986717 -1.491149 4 8 0 -0.783505 0.306825 -1.221863 5 7 0 -2.203795 2.004647 0.784495 6 7 0 1.569207 -1.036958 0.238664 7 7 0 -1.994683 2.742606 -0.325297 8 7 0 -3.829735 3.466292 0.764831 9 7 0 8.696827 0.780374 -1.731153 10 6 0 -1.506665 -0.179494 -0.116713 11 6 0 -0.867565 -1.537865 0.290944 12 6 0 -1.387745 0.834060 1.046912 13 6 0 -2.976277 -0.397511 -0.489790 14 6 0 -0.783447 -2.491118 -0.903816 15 6 0 0.498721 -1.349537 0.899590 16 6 0 -3.934629 -0.764339 0.453192 17 6 0 -3.420326 -0.237581 -1.803044 18 6 0 2.669099 -0.932655 1.066649 19 6 0 -5.270063 -0.968438 0.152979 20 6 0 -4.752096 -0.433362 -2.158067 21 6 0 -3.306617 2.438579 1.412948 22 6 0 2.416189 -1.173722 2.389664 23 6 0 -5.651862 -0.795521 -1.168842 24 6 0 3.973886 -0.574163 0.479465 25 6 0 -2.993511 3.608024 -0.292567 26 6 0 5.158062 -0.666356 1.223139 27 6 0 4.034264 -0.132043 -0.848422 28 6 0 6.375317 -0.316830 0.660586 29 6 0 5.247075 0.218491 -1.422347 30 6 0 6.420963 0.127771 -0.666393 31 6 0 7.681624 0.489248 -1.256102 32 1 0 -1.519495 -1.969444 1.057599 33 1 0 -0.343414 1.144274 1.131745 34 1 0 -1.718793 0.407350 1.993570 35 1 0 -0.125086 -2.073222 -1.666105 36 1 0 -1.773491 -2.650962 -1.336813 37 1 0 -0.383523 -3.455373 -0.583229 38 1 0 -1.026494 1.241704 -1.341712 39 1 0 -2.695109 0.039276 -2.559141 40 1 0 -5.980299 -1.248911 0.920504 41 1 0 -5.093697 -0.310225 -3.178593 42 1 0 -3.674671 1.985516 2.323020 43 1 0 3.095479 -1.143371 3.228637 44 1 0 -3.115074 4.364808 -1.054137 45 1 0 5.135328 -1.024879 2.246416 46 1 0 3.117401 -0.064894 -1.421937 47 1 0 7.289525 -0.391371 1.238460 48 1 0 5.290745 0.562817 -2.449493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445010 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531286 4.239657 6.295503 0.000000 5 N 4.975449 3.364458 6.045415 2.987524 0.000000 6 N 2.561247 5.341374 8.682217 3.078011 4.876970 7 N 5.885782 4.488822 6.301691 2.864229 1.349055 8 N 7.044965 4.506034 5.880900 4.817541 2.186429 9 N 9.345262 12.848211 15.736992 9.505805 11.253928 10 C 3.802581 2.863799 5.661158 1.407417 2.463461 11 C 2.834464 3.114854 6.351335 2.387160 3.818180 12 C 3.569761 2.876077 6.369548 2.406330 1.450887 13 C 4.990073 2.363666 4.129338 2.416665 2.826817 14 C 3.953257 4.138974 6.363685 2.815962 5.007963 15 C 1.744572 4.162243 7.820736 2.981309 4.308990 16 C 5.225162 1.351436 3.585376 3.725961 3.282199 17 C 6.219561 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260929 9.942680 4.323664 5.696705 19 C 6.536529 2.337062 2.342682 4.862683 4.317412 20 C 7.373671 4.107476 2.352155 4.144160 4.593081 21 C 5.820140 3.387940 5.775738 4.225245 1.341441 22 C 1.715290 6.012014 10.129729 5.047097 5.832911 23 C 7.480433 3.588236 1.340386 4.991881 4.852384 24 C 3.981070 7.642235 11.096852 5.128687 6.701273 25 C 7.009086 4.999089 6.173614 4.079906 2.086751 26 C 4.698521 8.732677 12.401772 6.498257 7.843699 27 C 4.972873 8.058154 11.025043 4.852109 6.793029 28 C 6.073787 10.007771 13.503492 7.428412 8.888519 29 C 6.290302 9.423051 12.245517 6.034558 7.973454 30 C 6.755979 10.316433 13.431509 7.228068 8.945065 31 C 8.189680 11.715355 14.696611 8.467164 10.206958 32 H 2.789428 2.388256 6.068828 3.304396 4.041813 33 H 3.266459 3.868691 7.410786 2.536626 2.078904 34 H 3.217330 2.282699 6.429238 3.350206 2.061176 35 H 4.400422 4.969114 6.902009 2.509082 5.191868 36 H 4.818663 3.953013 5.428987 3.121184 5.134180 37 H 3.891874 4.676216 7.063297 3.836922 5.915731 38 H 5.159584 4.537285 6.320087 0.973348 2.547328 39 H 6.418892 4.489447 4.494679 2.348216 3.909472 40 H 6.953985 2.580216 2.608357 5.832386 4.986594 41 H 8.325984 5.190396 2.590270 4.773604 5.423674 42 H 5.677650 2.969955 5.834086 4.872683 2.128591 43 H 2.451437 6.818923 11.089976 6.079189 6.630697 44 H 7.964957 5.998192 6.591711 4.683115 3.127516 45 H 4.424200 8.706087 12.639434 6.988203 8.073287 46 H 4.904728 7.434134 10.098596 3.923682 6.120987 47 H 6.774717 10.869671 14.500010 8.468441 9.801536 48 H 7.116440 9.900631 12.364511 6.202348 8.288890 6 7 8 9 10 6 N 0.000000 7 N 5.225367 0.000000 8 N 7.050155 2.253778 0.000000 9 N 7.614844 10.960620 13.052160 0.000000 10 C 3.212870 2.969904 4.411975 10.374923 0.000000 11 C 2.488272 4.469069 5.834433 10.046925 1.555573 12 C 3.591314 2.427730 3.601601 10.460360 1.547726 13 C 4.647684 3.294073 4.151077 11.797871 1.531821 14 C 2.992462 5.403114 6.896012 10.062940 2.546799 15 C 1.296329 4.946012 6.476565 8.869401 2.534452 16 C 5.514759 4.082658 4.243390 12.911669 2.561610 17 C 5.450047 3.619076 4.525514 12.160050 2.551310 18 C 1.380651 6.098845 7.853450 6.862629 4.405066 19 C 6.840150 4.972796 4.702736 14.201490 3.854650 20 C 6.787306 4.587935 4.959978 13.510328 3.842446 21 C 6.101799 2.198885 1.322839 12.518693 3.526187 22 C 2.315789 6.493414 7.948671 7.761833 4.760168 23 C 7.360924 5.157990 5.022179 14.445917 4.320777 24 C 2.460618 6.875494 8.792225 5.387744 5.526992 25 C 6.532722 1.321998 1.355525 12.113181 4.072705 26 C 3.739841 8.073440 9.902996 4.831535 6.815485 27 C 2.842029 6.699661 8.797333 4.832310 5.589235 28 C 4.878042 8.965992 10.884207 3.509087 7.921408 29 C 4.226324 7.747111 9.885365 3.508827 6.890289 30 C 5.071021 8.819116 10.875244 2.595990 7.952600 31 C 6.474973 9.978725 12.060612 1.158044 9.282785 32 H 3.328704 4.933723 5.913556 10.941293 2.140817 33 H 3.035372 2.721088 4.204858 9.489709 2.159667 34 H 3.997082 3.302526 3.914460 11.067875 2.200608 35 H 2.751840 5.337168 7.093665 9.272185 2.809908 36 H 4.032465 5.492055 6.787182 11.025296 2.769115 37 H 3.215182 6.409157 7.848763 10.085239 3.494348 38 H 3.798362 2.055042 4.152647 9.742046 1.936747 39 H 5.212522 3.576122 4.907199 11.446004 2.725015 40 H 7.583197 5.776622 5.184814 15.052154 4.715175 41 H 7.523303 5.202400 5.604487 13.909100 4.717944 42 H 6.401417 3.226317 2.155155 13.074504 3.916607 43 H 3.358685 7.324002 8.676285 7.724987 5.770629 44 H 7.265872 2.101910 2.150981 12.362343 4.910847 45 H 4.092484 8.464319 10.135979 5.635981 7.100361 46 H 2.469698 5.934483 8.094068 5.651556 4.806114 47 H 5.842808 9.922886 11.778957 3.488853 8.902491 48 H 4.861616 7.895642 10.096792 3.487799 7.224796 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059920 0.000000 15 C 1.507533 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424890 5.880404 4.269850 2.216357 19 C 4.441315 4.372701 2.449605 4.854389 5.829368 20 C 4.723046 4.816337 2.436794 4.643025 6.144894 21 C 4.797913 2.527950 3.431173 6.002974 5.393881 22 C 3.914111 4.506005 6.162179 4.777051 2.434731 23 C 5.056832 5.074228 2.788956 5.162049 6.512681 24 C 4.940031 5.572448 7.019646 5.312288 3.585314 25 C 5.598241 3.473840 4.010425 6.515946 6.180156 26 C 6.159277 6.717878 8.317083 6.569264 4.720262 27 C 5.225171 5.824415 7.024725 5.364573 4.127698 28 C 7.354379 7.857412 9.422430 7.643480 5.971430 29 C 6.588548 7.106124 8.298954 6.631595 5.513344 30 C 7.537471 8.025595 9.413566 7.669321 6.301404 31 C 8.921388 9.363558 10.722147 8.981321 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033284 35 H 2.160537 4.172176 3.510130 1.090486 2.737818 36 H 2.170088 4.239850 2.691130 1.092347 3.443567 37 H 2.162246 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449939 2.685973 3.766270 3.750233 39 H 3.735006 3.917205 2.133553 3.577351 4.908377 40 H 5.159447 5.044433 3.426071 5.646104 6.479836 41 H 5.604015 5.735709 3.423558 5.339397 6.999063 42 H 4.942002 2.860827 3.752129 6.229919 5.528646 43 H 4.948877 5.363716 7.158856 5.825775 3.494297 44 H 6.457716 4.456933 4.797649 7.243121 7.037777 45 H 6.334173 6.888029 8.583621 6.863360 4.839159 46 H 4.580781 5.215331 6.173528 4.622946 3.727905 47 H 8.291583 8.765465 10.410263 8.612268 6.866435 48 H 7.060286 7.543252 8.550223 6.972191 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383896 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402090 4.185375 6.869812 4.129214 4.805164 22 C 6.652098 7.247073 1.368373 8.007707 8.521402 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910845 7.745806 1.475049 9.258112 9.116971 25 C 4.534250 4.153600 7.384469 5.130809 4.785970 26 C 9.125758 9.106611 2.508055 10.487244 10.473685 27 C 8.099213 7.516205 2.484381 9.395363 8.888536 28 C 10.321738 10.101008 3.778912 11.674636 11.479447 29 C 9.422701 8.687737 3.763801 10.700497 10.047368 30 C 10.454072 9.913447 4.266664 11.770860 11.286151 31 C 11.808070 11.139153 5.704594 13.109408 12.500486 32 H 2.765946 3.846528 4.315013 3.985864 4.811420 33 H 4.123114 4.471006 3.659659 5.449165 5.722611 34 H 2.942031 4.210157 4.680640 4.229903 5.209972 35 H 4.551616 3.774511 4.071401 5.567800 4.933598 36 H 3.381417 2.958689 5.335336 4.156487 3.803196 37 H 4.574515 4.589586 4.290070 5.532190 5.540495 38 H 3.962719 2.851586 4.917870 5.012655 4.165620 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400547 1.083203 42 H 3.335497 4.693746 7.094900 3.997523 5.204993 43 H 7.567640 8.282148 2.213683 8.914738 9.544900 44 H 5.408499 4.672904 8.125115 5.877467 5.188539 45 H 9.249198 9.498272 2.735442 10.614039 10.840226 46 H 7.330516 6.551102 2.673395 8.581743 7.912436 47 H 11.257770 11.134420 4.655195 12.619609 12.511546 48 H 9.761888 8.771619 4.633866 10.984001 10.096334 21 22 23 24 25 21 C 0.000000 22 C 6.837631 0.000000 23 C 4.756597 8.826066 0.000000 24 C 7.934338 2.536681 9.768364 0.000000 25 C 2.091511 7.702227 5.217844 8.162803 0.000000 26 C 9.018173 3.022593 11.072159 1.401365 9.328228 27 C 8.100025 3.766757 9.714108 1.400856 7.980394 28 C 10.094462 4.404392 12.174932 2.421961 10.202349 29 C 9.280804 4.948090 10.948941 2.422024 8.981792 30 C 10.212213 5.203036 12.118499 2.791754 10.044114 31 C 11.474544 6.616788 13.395525 4.229700 11.163050 32 H 4.769774 4.230506 4.838552 5.697217 5.924848 33 H 3.245746 3.817181 6.102059 4.692289 3.888668 34 H 2.642763 4.444632 5.188138 5.971807 4.134688 35 H 6.321317 4.869953 5.694299 4.863355 6.510839 36 H 5.984571 5.798473 4.302631 6.375288 6.461719 37 H 6.875163 4.677864 5.930695 5.330825 7.535788 38 H 3.770891 5.622234 5.057094 5.622976 3.251051 39 H 4.680607 7.217160 3.372270 7.354245 4.238203 40 H 4.581339 8.524383 2.163054 9.986772 5.829431 41 H 5.641970 9.388797 2.141532 9.781213 5.300246 42 H 1.081185 6.861763 4.882269 8.273516 3.152428 43 H 7.557375 1.079922 9.796672 2.941690 8.488252 44 H 3.135850 8.551605 5.751299 8.774892 1.080504 45 H 9.162785 2.726974 11.317246 2.161991 9.694754 46 H 7.454660 4.031066 8.803286 2.146684 7.218661 47 H 10.968923 5.068209 13.169584 3.406310 11.139122 48 H 9.609972 5.890338 11.100711 3.406705 9.085952 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805528 6.152495 8.075693 7.531511 8.391742 33 H 5.792493 4.971328 6.891891 6.215627 7.072721 34 H 7.002681 6.439373 8.235041 7.760636 8.567917 35 H 6.183742 4.662293 7.124159 5.845638 6.978149 36 H 7.651042 6.349291 8.708665 7.584815 8.678704 37 H 6.461481 5.534590 7.555094 6.775325 7.690700 38 H 6.961888 5.267047 7.824643 6.356975 7.560524 39 H 8.745047 6.945528 9.631515 8.025129 9.310912 40 H 11.157690 10.230736 12.393449 11.562705 12.577949 41 H 11.162466 9.422373 12.094529 10.502167 11.793659 42 H 9.287590 8.600567 10.443502 9.836040 10.691568 43 H 2.916130 4.304242 4.246809 5.302422 5.276922 44 H 9.947029 8.448492 10.720333 9.340934 10.442166 45 H 1.084505 3.404044 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875138 2.150583 3.409203 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398340 3.329251 0.000000 34 H 9.946604 2.562209 1.782545 0.000000 35 H 8.226730 3.061651 4.269416 4.699612 0.000000 36 H 9.963265 2.502436 4.747917 4.521915 1.777485 37 H 9.003299 2.488118 4.909124 4.831507 1.774753 38 H 8.740986 4.038715 2.567894 3.507069 3.450580 39 H 10.467902 4.300910 4.513770 4.670743 3.444586 40 H 13.942990 4.520701 6.127515 4.696286 6.453956 41 H 12.943878 5.785607 6.577216 6.217408 5.484786 42 H 12.000599 4.678438 3.636495 2.534680 6.707162 43 H 6.618992 5.166603 4.632090 5.206471 5.932551 44 H 11.472988 6.864988 4.778286 5.186482 7.124799 45 H 4.587357 6.825845 5.997027 7.006724 6.639187 46 H 4.600729 5.592514 4.467731 5.939485 3.821875 47 H 2.674336 8.951082 7.786614 9.075128 8.138893 48 H 2.673181 8.067925 6.701276 8.300518 6.074013 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095294 4.632518 2.390030 0.000000 40 H 4.975788 6.201096 5.988403 4.955787 0.000000 41 H 4.460378 6.230057 4.724909 2.501819 4.297649 42 H 6.205303 6.991509 4.582178 5.346296 4.212421 43 H 6.842735 5.655009 6.600555 8.272117 9.365275 44 H 7.148481 8.296888 3.768109 4.599091 6.604739 45 H 7.950814 6.661224 7.481986 9.248867 11.196669 46 H 5.533157 4.945224 4.345746 5.923627 9.468742 47 H 9.688965 8.460634 8.858916 10.691124 13.301305 48 H 7.840272 7.199035 6.449463 8.003748 11.902759 41 42 43 44 45 41 H 0.000000 42 H 6.127953 0.000000 43 H 10.431171 7.512989 0.000000 44 H 5.503108 4.168857 9.340940 0.000000 45 H 11.600621 9.310447 2.267109 10.392858 0.000000 46 H 8.400486 8.022538 4.774037 7.655148 4.295394 47 H 13.147667 11.271178 4.702800 11.667601 2.461275 48 H 10.446551 10.255712 6.322296 9.330592 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6725149952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3097 1653. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 494 439. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000826 -0.000003133 -0.000001989 2 9 0.000000519 -0.000002415 -0.000000167 3 9 -0.000000341 0.000001273 0.000000596 4 8 -0.000000301 0.000001427 0.000000656 5 7 0.000000067 -0.000001137 0.000003165 6 7 0.000000077 -0.000000170 -0.000001577 7 7 -0.000000281 0.000000281 0.000004150 8 7 -0.000000167 -0.000001283 0.000005287 9 7 -0.000000594 0.000002720 -0.000001063 10 6 -0.000000175 0.000000046 0.000000252 11 6 0.000000213 -0.000000408 -0.000001569 12 6 0.000000164 -0.000001407 0.000001466 13 6 -0.000000112 0.000000310 0.000000354 14 6 -0.000000031 0.000001051 -0.000002716 15 6 0.000000350 -0.000001137 -0.000001659 16 6 0.000000214 -0.000000826 0.000000058 17 6 -0.000000319 0.000001899 0.000000778 18 6 0.000000357 -0.000001136 -0.000001608 19 6 0.000000156 -0.000000613 0.000000274 20 6 -0.000000510 0.000002258 0.000000683 21 6 0.000000219 -0.000002057 0.000003803 22 6 0.000000625 -0.000002785 -0.000001944 23 6 -0.000000239 0.000000975 0.000000588 24 6 0.000000188 -0.000000307 -0.000001567 25 6 -0.000000301 0.000000101 0.000005127 26 6 0.000000371 -0.000001119 -0.000001996 27 6 -0.000000180 0.000001337 -0.000001082 28 6 0.000000135 -0.000000384 -0.000001795 29 6 -0.000000454 0.000002105 -0.000000986 30 6 -0.000000273 0.000001245 -0.000001288 31 6 -0.000000093 0.000002170 -0.000001261 32 1 0.000000403 -0.000001443 -0.000001894 33 1 0.000000204 -0.000001452 0.000001587 34 1 0.000000473 -0.000002563 0.000001023 35 1 -0.000000263 0.000001990 -0.000002402 36 1 -0.000000137 0.000001479 -0.000002701 37 1 0.000000111 0.000000647 -0.000004029 38 1 -0.000000427 0.000001519 0.000001871 39 1 -0.000000667 0.000002919 0.000000801 40 1 0.000000305 -0.000001600 0.000000049 41 1 -0.000000768 0.000003486 0.000000962 42 1 0.000000418 -0.000003142 0.000003432 43 1 0.000000864 -0.000003743 -0.000002054 44 1 -0.000000610 0.000001054 0.000006216 45 1 0.000000636 -0.000002374 -0.000002391 46 1 -0.000000343 0.000001951 -0.000000755 47 1 0.000000340 -0.000000983 -0.000002154 48 1 -0.000000646 0.000003375 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000038 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= 0.00D+00 DEPred=-4.50D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.36760438D-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= 1.55663585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 -0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11793 -0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13833 -0.00000 0.00000 0.00000 0.00000 -3.13833 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90007 -0.00000 0.00000 0.00000 0.00000 -2.90006 D6 -0.82120 0.00000 0.00000 0.00000 0.00000 -0.82119 D7 1.30089 -0.00000 0.00000 0.00000 0.00000 1.30089 D8 3.02896 -0.00000 0.00000 -0.00001 -0.00001 3.02894 D9 0.01403 -0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 -0.00000 0.00000 -0.00001 -0.00001 -1.01991 D11 1.05744 -0.00000 0.00000 -0.00001 -0.00001 1.05743 D12 3.12680 -0.00000 0.00000 -0.00001 -0.00001 3.12679 D13 1.96645 -0.00000 0.00000 -0.00003 -0.00003 1.96642 D14 -2.23940 -0.00000 0.00000 -0.00003 -0.00003 -2.23943 D15 -0.17004 -0.00000 0.00000 -0.00003 -0.00003 -0.17007 D16 -0.01984 0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 0.00000 0.00000 0.00001 0.00001 -3.01905 D19 0.12970 0.00000 0.00000 0.00002 0.00002 0.12972 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D22 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D25 3.13230 0.00000 0.00000 -0.00000 -0.00000 3.13230 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13316 0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92874 -0.00000 0.00000 -0.00001 -0.00001 -0.92874 D31 1.22457 -0.00000 0.00000 -0.00001 -0.00001 1.22457 D32 -3.00910 -0.00000 0.00000 -0.00001 -0.00001 -3.00910 D33 -2.99482 -0.00000 0.00000 -0.00001 -0.00001 -2.99482 D34 -0.84151 -0.00000 0.00000 -0.00001 -0.00001 -0.84151 D35 1.20801 -0.00000 0.00000 -0.00001 -0.00001 1.20800 D36 1.16520 -0.00000 0.00000 -0.00001 -0.00001 1.16520 D37 -2.96467 -0.00000 0.00000 -0.00001 -0.00001 -2.96467 D38 -0.91515 0.00000 0.00000 -0.00001 -0.00001 -0.91516 D39 1.29056 0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 -0.00000 -0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 -0.00000 0.00000 -0.00000 -0.00000 -0.85339 D45 -0.83209 0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 -0.00000 0.00000 -0.00000 -0.00000 1.25940 D48 -3.04263 -0.00000 0.00000 -0.00000 -0.00000 -3.04263 D49 0.10022 -0.00000 0.00000 -0.00000 -0.00000 0.10022 D50 1.18224 0.00000 0.00000 -0.00000 -0.00000 1.18224 D51 -1.95810 -0.00000 0.00000 -0.00000 -0.00000 -1.95810 D52 -0.93657 0.00000 0.00000 -0.00000 -0.00000 -0.93657 D53 2.20628 0.00000 0.00000 -0.00000 -0.00000 2.20627 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08735 0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06299 -0.00000 0.00000 -0.00000 -0.00000 -1.06299 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02673 D60 -3.12884 -0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05320 -0.00000 0.00000 -0.00000 -0.00000 1.05320 D62 -1.03913 0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86190 0.00000 0.00000 -0.00000 -0.00000 1.86190 D64 -1.28299 -0.00000 0.00000 0.00000 0.00000 -1.28299 D65 -2.25667 -0.00000 0.00000 -0.00000 -0.00000 -2.25667 D66 0.88162 -0.00000 0.00000 0.00000 0.00000 0.88162 D67 -0.17299 -0.00000 0.00000 -0.00000 -0.00000 -0.17299 D68 2.96530 -0.00000 0.00000 -0.00000 -0.00000 2.96530 D69 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D70 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D71 -3.13518 -0.00000 0.00000 0.00000 0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D74 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D75 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00400 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95712 -0.00000 0.00000 -0.00003 -0.00003 -2.95715 D90 0.18454 -0.00000 0.00000 -0.00003 -0.00003 0.18452 D91 0.19263 -0.00000 0.00000 -0.00003 -0.00003 0.19261 D92 -2.94889 -0.00000 0.00000 -0.00003 -0.00003 -2.94892 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02109 -0.00000 0.00000 -0.00000 -0.00000 0.02109 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12436 -0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 -0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 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 0.000019 0.000004 NO Predicted change in Energy=-1.009160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550686 2.613052 2 9 0 -3.555464 -0.924310 1.740444 3 9 0 -6.938790 -0.986704 -1.491159 4 8 0 -0.783500 0.306833 -1.221851 5 7 0 -2.203798 2.004646 0.784508 6 7 0 1.569209 -1.036958 0.238666 7 7 0 -1.994671 2.742616 -0.325274 8 7 0 -3.829757 3.466269 0.764819 9 7 0 8.696825 0.780370 -1.731167 10 6 0 -1.506664 -0.179491 -0.116706 11 6 0 -0.867564 -1.537863 0.290948 12 6 0 -1.387748 0.834059 1.046924 13 6 0 -2.976274 -0.397507 -0.489788 14 6 0 -0.783449 -2.491114 -0.903813 15 6 0 0.498723 -1.349537 0.899592 16 6 0 -3.934629 -0.764341 0.453189 17 6 0 -3.420320 -0.237567 -1.803041 18 6 0 2.669102 -0.932656 1.066649 19 6 0 -5.270062 -0.968437 0.152972 20 6 0 -4.752089 -0.433345 -2.158069 21 6 0 -3.306639 2.438558 1.412938 22 6 0 2.416193 -1.173726 2.389664 23 6 0 -5.651857 -0.795510 -1.168849 24 6 0 3.973888 -0.574165 0.479463 25 6 0 -2.993511 3.608021 -0.292560 26 6 0 5.158062 -0.666329 1.223144 27 6 0 4.034267 -0.132075 -0.848434 28 6 0 6.375315 -0.316805 0.660588 29 6 0 5.247077 0.218457 -1.422362 30 6 0 6.420963 0.127767 -0.666401 31 6 0 7.681624 0.489244 -1.256113 32 1 0 -1.519493 -1.969444 1.057603 33 1 0 -0.343418 1.144273 1.131762 34 1 0 -1.718800 0.407345 1.993579 35 1 0 -0.125089 -2.073218 -1.666103 36 1 0 -1.773493 -2.650957 -1.336809 37 1 0 -0.383524 -3.455370 -0.583229 38 1 0 -1.026485 1.241713 -1.341695 39 1 0 -2.695102 0.039296 -2.559135 40 1 0 -5.980300 -1.248915 0.920493 41 1 0 -5.093688 -0.310200 -3.178595 42 1 0 -3.674708 1.985483 2.322998 43 1 0 3.095484 -1.143379 3.228636 44 1 0 -3.115066 4.364810 -1.054126 45 1 0 5.135327 -1.024826 2.246430 46 1 0 3.117407 -0.064948 -1.421955 47 1 0 7.289521 -0.391322 1.238469 48 1 0 5.290749 0.562760 -2.449516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740730 4.679107 0.000000 4 O 4.531281 4.239656 6.295503 0.000000 5 N 4.975451 3.364461 6.045410 2.987523 0.000000 6 N 2.561246 5.341376 8.682216 3.078006 4.876974 7 N 5.885778 4.488832 6.301701 2.864232 1.349055 8 N 7.044972 4.506026 5.880858 4.817528 2.186430 9 N 9.345263 12.848214 15.736983 9.505799 11.253935 10 C 3.802580 2.863798 5.661158 1.407417 2.463460 11 C 2.834464 3.114850 6.351337 2.387160 3.818179 12 C 3.569763 2.876078 6.369546 2.406330 1.450887 13 C 4.990076 2.363666 4.129338 2.416664 2.826816 14 C 3.953257 4.138966 6.363683 2.815965 5.007962 15 C 1.744572 4.162245 7.820738 2.981305 4.308992 16 C 5.225167 1.351436 3.585376 3.725961 3.282200 17 C 6.219564 3.611948 3.610832 2.754446 3.633573 18 C 2.535022 6.260933 9.942680 4.323659 5.696709 19 C 6.536536 2.337062 2.342682 4.862683 4.317410 20 C 7.373675 4.107476 2.352156 4.144160 4.593076 21 C 5.820149 3.387928 5.775701 4.225234 1.341441 22 C 1.715290 6.012020 10.129733 5.047092 5.832914 23 C 7.480439 3.588236 1.340386 4.991880 4.852380 24 C 3.981070 7.642239 11.096850 5.128681 6.701278 25 C 7.009086 4.999092 6.173602 4.079899 2.086752 26 C 4.698521 8.732679 12.401770 6.498246 7.843691 27 C 4.972874 8.058160 11.025039 4.852109 6.793050 28 C 6.073787 10.007773 13.503488 7.428401 8.888513 29 C 6.290303 9.423056 12.245510 6.034557 7.973474 30 C 6.755980 10.316437 13.431503 7.228062 8.945072 31 C 8.189681 11.715358 14.696604 8.467158 10.206965 32 H 2.789429 2.388253 6.068834 3.304396 4.041812 33 H 3.266457 3.868691 7.410784 2.536627 2.078904 34 H 3.217337 2.282699 6.429236 3.350206 2.061176 35 H 4.400423 4.969106 6.902003 2.509084 5.191868 36 H 4.818663 3.953000 5.428983 3.121189 5.134178 37 H 3.891874 4.676208 7.063297 3.836924 5.915730 38 H 5.159578 4.537287 6.320090 0.973348 2.547326 39 H 6.418893 4.489447 4.494679 2.348217 3.909466 40 H 6.953993 2.580216 2.608357 5.832385 4.986594 41 H 8.325988 5.190396 2.590270 4.773604 5.423667 42 H 5.677665 2.969930 5.834032 4.872669 2.128590 43 H 2.451436 6.818931 11.089981 6.079183 6.630702 44 H 7.964955 5.998197 6.591704 4.683110 3.127517 45 H 4.424200 8.706088 12.639435 6.988190 8.073269 46 H 4.904729 7.434142 10.098590 3.923690 6.121023 47 H 6.774717 10.869671 14.500007 8.468428 9.801523 48 H 7.116441 9.900637 12.364502 6.202351 8.288919 6 7 8 9 10 6 N 0.000000 7 N 5.225365 0.000000 8 N 7.050157 2.253778 0.000000 9 N 7.614843 10.960613 13.052175 0.000000 10 C 3.212870 2.969909 4.411962 10.374922 0.000000 11 C 2.488272 4.469072 5.834422 10.046924 1.555573 12 C 3.591319 2.427730 3.601600 10.460367 1.547727 13 C 4.647683 3.294083 4.151053 11.797867 1.531821 14 C 2.992462 5.403120 6.895995 10.062938 2.546799 15 C 1.296329 4.946011 6.476565 8.869401 2.534452 16 C 5.514759 4.082669 4.243368 12.911668 2.561609 17 C 5.450045 3.619083 4.525478 12.160040 2.551309 18 C 1.380652 6.098840 7.853459 6.862630 4.405066 19 C 6.840150 4.972808 4.702707 14.201487 3.854650 20 C 6.787304 4.587943 4.959935 13.510317 3.842446 21 C 6.101805 2.198885 1.322838 12.518712 3.526174 22 C 2.315789 6.493407 7.948684 7.761834 4.760168 23 C 7.360923 5.158000 5.022139 14.445909 4.320777 24 C 2.460618 6.875488 8.792236 5.387744 5.526991 25 C 6.532721 1.321998 1.355526 12.113182 4.072700 26 C 3.739843 8.073418 9.902995 4.831536 6.815481 27 C 2.842026 6.699674 8.797360 4.832310 5.589239 28 C 4.878043 8.965972 10.884209 3.509087 7.921404 29 C 4.226322 7.747122 9.885392 3.508827 6.890292 30 C 5.071021 8.819110 10.875259 2.595990 7.952600 31 C 6.474973 9.978719 12.060627 1.158044 9.282784 32 H 3.328704 4.933726 5.913545 10.941293 2.140817 33 H 3.035379 2.721083 4.204863 9.489720 2.159668 34 H 3.997090 3.302525 3.914462 11.067887 2.200609 35 H 2.751840 5.337173 7.093649 9.272183 2.809908 36 H 4.032465 5.492063 6.787158 11.025294 2.769115 37 H 3.215182 6.409162 7.848747 10.085237 3.494348 38 H 3.798356 2.055044 4.152636 9.742038 1.936748 39 H 5.212519 3.576126 4.907164 11.445992 2.725016 40 H 7.583198 5.776634 5.184789 15.052153 4.715174 41 H 7.523300 5.202407 5.604440 13.909086 4.717944 42 H 6.401425 3.226317 2.155155 13.074532 3.916590 43 H 3.358685 7.323995 8.676302 7.724990 5.770629 44 H 7.265868 2.101910 2.150981 12.362337 4.910844 45 H 4.092488 8.464286 10.135967 5.635981 7.100355 46 H 2.469693 5.934515 8.094107 5.651556 4.806124 47 H 5.842810 9.922857 11.778952 3.488854 8.902485 48 H 4.861613 7.895665 10.096828 3.487798 7.224802 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059917 0.000000 15 C 1.507532 2.889389 3.861651 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840981 4.494034 17 C 3.548539 3.660879 1.395490 3.583319 4.888722 18 C 3.670965 4.424895 5.880403 4.269850 2.216357 19 C 4.441314 4.372700 2.449605 4.854383 5.829370 20 C 4.723048 4.816335 2.436794 4.643025 6.144895 21 C 4.797904 2.527950 3.431148 6.002958 5.393883 22 C 3.914111 4.506009 6.162180 4.777051 2.434731 23 C 5.056833 5.074227 2.788956 5.162046 6.512683 24 C 4.940031 5.572454 7.019644 5.312288 3.585315 25 C 5.598237 3.473839 4.010418 6.515939 6.180155 26 C 6.159279 6.717874 8.317080 6.569272 4.720264 27 C 5.225168 5.824435 7.024725 5.364562 4.127697 28 C 7.354380 7.857410 9.422425 7.643486 5.971431 29 C 6.588545 7.106141 8.298952 6.631585 5.513343 30 C 7.537471 8.025602 9.413563 7.669319 6.301404 31 C 8.921388 9.363566 10.722143 8.981320 7.721544 32 H 1.095004 2.806617 2.643410 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189658 2.642384 34 H 2.721652 1.089879 2.897609 4.203669 3.033290 35 H 2.160537 4.172179 3.510125 1.090486 2.737818 36 H 2.170087 4.239849 2.691127 1.092347 3.443567 37 H 2.162247 4.697346 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766273 3.750228 39 H 3.735010 3.917203 2.133553 3.577357 4.908377 40 H 5.159447 5.044433 3.426071 5.646097 6.479838 41 H 5.604018 5.735707 3.423558 5.339399 6.999064 42 H 4.941989 2.860827 3.752095 6.229897 5.528650 43 H 4.948876 5.363720 7.158858 5.825775 3.494297 44 H 6.457712 4.456933 4.797646 7.243117 7.037774 45 H 6.334178 6.888016 8.583617 6.863376 4.839163 46 H 4.580776 5.215361 6.173530 4.622924 3.727902 47 H 8.291585 8.765457 10.410257 8.612279 6.866437 48 H 7.060281 7.543276 8.550223 6.972175 6.151172 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767520 0.000000 19 C 1.383895 2.789571 7.991646 0.000000 20 C 2.756169 1.392115 8.106922 2.428071 0.000000 21 C 3.402066 4.185343 6.869824 4.129183 4.805127 22 C 6.652103 7.247072 1.368373 8.007712 8.521403 23 C 2.362383 2.386055 8.617112 1.386680 1.385389 24 C 7.910847 7.745801 1.475049 9.258113 9.116967 25 C 4.534247 4.153585 7.384469 5.130804 4.785954 26 C 9.125758 9.106605 2.508056 10.487244 10.473680 27 C 8.099215 7.516201 2.484381 9.395363 8.888530 28 C 10.321737 10.101001 3.778912 11.674635 11.479440 29 C 9.422702 8.687730 3.763801 10.700496 10.047360 30 C 10.454072 9.913439 4.266664 11.770858 11.286143 31 C 11.808070 11.139144 5.704595 13.109405 12.500477 32 H 2.765948 3.846534 4.315013 3.985867 4.811426 33 H 4.123114 4.471005 3.659665 5.449165 5.722609 34 H 2.942031 4.210155 4.680650 4.229902 5.209969 35 H 4.551609 3.774508 4.071402 5.567793 4.933593 36 H 3.381408 2.958693 5.335336 4.156479 3.803197 37 H 4.574510 4.589588 4.290070 5.532185 5.540498 38 H 3.962722 2.851588 4.917862 5.012658 4.165623 39 H 3.355049 1.083638 6.547188 3.873173 2.148358 40 H 2.153592 3.872204 8.656415 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400548 1.083203 42 H 3.335457 4.693705 7.094918 3.997475 5.204944 43 H 7.567646 8.282148 2.213683 8.914744 9.544902 44 H 5.408500 4.672893 8.125112 5.877467 5.188528 45 H 9.249197 9.498267 2.735442 10.614040 10.840224 46 H 7.330520 6.551099 2.673395 8.581743 7.912430 47 H 11.257768 11.134412 4.655195 12.619607 12.511539 48 H 9.761890 8.771612 4.633867 10.983999 10.096325 21 22 23 24 25 21 C 0.000000 22 C 6.837646 0.000000 23 C 4.756561 8.826069 0.000000 24 C 7.934353 2.536681 9.768362 0.000000 25 C 2.091511 7.702229 5.217832 8.162803 0.000000 26 C 9.018177 3.022592 11.072157 1.401365 9.328213 27 C 8.100054 3.766759 9.714104 1.400857 7.980412 28 C 10.094469 4.404391 12.174929 2.421961 10.202336 29 C 9.280832 4.948093 10.948935 2.422024 8.981809 30 C 10.212231 5.203037 12.118494 2.791754 10.044115 31 C 11.474563 6.616790 13.395519 4.229700 11.163051 32 H 4.769763 4.230506 4.838558 5.697218 5.924844 33 H 3.245754 3.817183 6.102057 4.692297 3.888668 34 H 2.642765 4.444641 5.188136 5.971818 4.134688 35 H 6.321303 4.869954 5.694292 4.863355 6.510832 36 H 5.984548 5.798473 4.302627 6.375288 6.461711 37 H 6.875149 4.677864 5.930694 5.330825 7.535782 38 H 3.770882 5.622226 5.057096 5.622968 3.251044 39 H 4.680577 7.217158 3.372270 7.354239 4.238185 40 H 4.581312 8.524389 2.163054 9.986774 5.829428 41 H 5.641932 9.388797 2.141532 9.781207 5.300226 42 H 1.081185 6.861787 4.882217 8.273539 3.152428 43 H 7.557395 1.079922 9.796676 2.941692 8.488255 44 H 3.135850 8.551602 5.751294 8.774888 1.080504 45 H 9.162780 2.726971 11.317246 2.161992 9.694728 46 H 7.454699 4.031070 8.803282 2.146684 7.218695 47 H 10.968924 5.068208 13.169580 3.406310 11.139100 48 H 9.610008 5.890341 11.100705 3.406705 9.085980 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805531 6.152492 8.075695 7.531509 8.391742 33 H 5.792487 4.971354 6.891888 6.215651 7.072731 34 H 7.002683 6.439394 8.235044 7.760656 8.567929 35 H 6.183750 4.662281 7.124166 5.845627 6.978147 36 H 7.651049 6.349280 8.708671 7.584806 8.678702 37 H 6.461494 5.534573 7.555103 6.775310 7.690698 38 H 6.961871 5.267050 7.824626 6.356976 7.560515 39 H 8.745039 6.945521 9.631505 8.025120 9.310902 40 H 11.157692 10.230738 12.393450 11.562706 12.577950 41 H 11.162460 9.422364 12.094520 10.502155 11.793648 42 H 9.287605 8.600600 10.443519 9.836074 10.691594 43 H 2.916128 4.304248 4.246809 5.302427 5.276925 44 H 9.947008 8.448506 10.720313 9.340947 10.442161 45 H 1.084505 3.404045 2.133954 3.875342 3.386136 46 H 3.394477 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800968 0.000000 33 H 8.398351 3.329247 0.000000 34 H 9.946616 2.562206 1.782545 0.000000 35 H 8.226729 3.061651 4.269422 4.699614 0.000000 36 H 9.963263 2.502436 4.747919 4.521912 1.777485 37 H 9.003297 2.488118 4.909126 4.831507 1.774753 38 H 8.740978 4.038715 2.567892 3.507068 3.450583 39 H 10.467891 4.300917 4.513769 4.670742 3.444587 40 H 13.942990 4.520703 6.127514 4.696285 6.453948 41 H 12.943865 5.785614 6.577214 6.217405 5.484783 42 H 12.000626 4.678421 3.636505 2.534682 6.707143 43 H 6.618996 5.166603 4.632092 5.206481 5.932551 44 H 11.472983 6.864986 4.778285 5.186482 7.124794 45 H 4.587357 6.825851 5.997009 7.006718 6.639203 46 H 4.600729 5.592509 4.467773 5.939514 3.821850 47 H 2.674337 8.951085 7.786603 9.075126 8.138904 48 H 2.673181 8.067921 6.701309 8.300543 6.073995 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963702 4.801173 0.000000 39 H 3.095304 4.632524 2.390031 0.000000 40 H 4.975777 6.201090 5.988406 4.955788 0.000000 41 H 4.460383 6.230061 4.724910 2.501819 4.297650 42 H 6.205270 6.991489 4.582167 5.346260 4.212375 43 H 6.842735 5.655008 6.600547 8.272115 9.365283 44 H 7.148477 8.296884 3.768103 4.599075 6.604741 45 H 7.950830 6.661248 7.481963 9.248860 11.196673 46 H 5.533136 4.945193 4.345762 5.923622 9.468744 47 H 9.688975 8.460650 8.858895 10.691114 13.301306 48 H 7.840256 7.199012 6.449472 8.003739 11.902759 41 42 43 44 45 41 H 0.000000 42 H 6.127903 0.000000 43 H 10.431172 7.513019 0.000000 44 H 5.503093 4.168857 9.340939 0.000000 45 H 11.600618 9.310453 2.267100 10.392826 0.000000 46 H 8.400477 8.022578 4.774043 7.655180 4.295394 47 H 13.147658 11.271190 4.702797 11.667572 2.461274 48 H 10.446538 10.255752 6.322302 9.330618 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6731162810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003203 -0.000001958 2 9 0.000000475 -0.000002425 -0.000000090 3 9 -0.000000219 0.000001278 0.000000637 4 8 -0.000000356 0.000001396 0.000000690 5 7 0.000000026 -0.000001098 0.000003010 6 7 0.000000234 -0.000000223 -0.000001495 7 7 -0.000000326 0.000000160 0.000003729 8 7 -0.000000032 -0.000001240 0.000005273 9 7 -0.000000363 0.000002783 -0.000001114 10 6 0.000000187 -0.000000038 0.000000253 11 6 0.000000160 -0.000000491 -0.000001555 12 6 0.000000233 -0.000001395 0.000001488 13 6 -0.000000032 0.000000402 0.000000360 14 6 -0.000000044 0.000000990 -0.000002773 15 6 0.000000270 -0.000001012 -0.000001661 16 6 0.000000098 -0.000000944 0.000000246 17 6 -0.000000584 0.000001952 0.000000487 18 6 0.000000351 -0.000001116 -0.000001803 19 6 0.000000036 -0.000000603 0.000000167 20 6 -0.000000494 0.000002251 0.000000831 21 6 0.000000101 -0.000001957 0.000004036 22 6 0.000000727 -0.000002707 -0.000001947 23 6 -0.000000230 0.000001000 0.000000441 24 6 0.000000124 -0.000000315 -0.000001579 25 6 -0.000000314 0.000000144 0.000005401 26 6 0.000000280 -0.000001146 -0.000001983 27 6 -0.000000227 0.000001302 -0.000000986 28 6 0.000000236 -0.000000335 -0.000001886 29 6 -0.000000328 0.000002134 -0.000000862 30 6 -0.000000095 0.000001304 -0.000001348 31 6 -0.000000575 0.000002026 -0.000001152 32 1 0.000000406 -0.000001412 -0.000001960 33 1 0.000000164 -0.000001410 0.000001587 34 1 0.000000446 -0.000002626 0.000001053 35 1 -0.000000250 0.000002024 -0.000002391 36 1 -0.000000133 0.000001476 -0.000002693 37 1 0.000000117 0.000000680 -0.000004014 38 1 -0.000000431 0.000001557 0.000001891 39 1 -0.000000603 0.000002881 0.000000838 40 1 0.000000337 -0.000001596 0.000000065 41 1 -0.000000753 0.000003465 0.000001023 42 1 0.000000416 -0.000003137 0.000003447 43 1 0.000000909 -0.000003725 -0.000002049 44 1 -0.000000579 0.000001006 0.000006203 45 1 0.000000627 -0.000002400 -0.000002447 46 1 -0.000000348 0.000001965 -0.000000723 47 1 0.000000342 -0.000001004 -0.000002194 48 1 -0.000000649 0.000003382 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 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= -3.18D-12 DEPred=-1.01D-11 R= 3.15D-01 Trust test= 3.15D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.41697380D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63071 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 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2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11793 A64 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15753 -0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 -0.00000 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D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 0.000045 0.000004 NO Predicted change in Energy=-2.606814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757812 -1.550668 2.613056 2 9 0 -3.555464 -0.924288 1.740449 3 9 0 -6.938791 -0.986737 -1.491152 4 8 0 -0.783506 0.306824 -1.221863 5 7 0 -2.203800 2.004652 0.784488 6 7 0 1.569208 -1.036953 0.238668 7 7 0 -1.994692 2.742605 -0.325308 8 7 0 -3.829742 3.466296 0.764821 9 7 0 8.696831 0.780363 -1.731155 10 6 0 -1.506666 -0.179491 -0.116712 11 6 0 -0.867564 -1.537860 0.290951 12 6 0 -1.387747 0.834068 1.046909 13 6 0 -2.976276 -0.397513 -0.489790 14 6 0 -0.783447 -2.491119 -0.903805 15 6 0 0.498722 -1.349528 0.899595 16 6 0 -3.934630 -0.764337 0.453193 17 6 0 -3.420323 -0.237594 -1.803045 18 6 0 2.669100 -0.932649 1.066651 19 6 0 -5.270063 -0.968441 0.152979 20 6 0 -4.752092 -0.433380 -2.158069 21 6 0 -3.306620 2.438587 1.412942 22 6 0 2.416191 -1.173709 2.389668 23 6 0 -5.651859 -0.795534 -1.168844 24 6 0 3.973888 -0.574161 0.479466 25 6 0 -2.993519 3.608024 -0.292579 26 6 0 5.158070 -0.666407 1.223123 27 6 0 4.034258 -0.131992 -0.848404 28 6 0 6.375325 -0.316883 0.660570 29 6 0 5.247070 0.218540 -1.422330 30 6 0 6.420965 0.127769 -0.666393 31 6 0 7.681627 0.489241 -1.256103 32 1 0 -1.519494 -1.969436 1.057607 33 1 0 -0.343417 1.144284 1.131740 34 1 0 -1.718795 0.407361 1.993569 35 1 0 -0.125087 -2.073225 -1.666096 36 1 0 -1.773490 -2.650966 -1.336800 37 1 0 -0.383520 -3.455371 -0.583214 38 1 0 -1.026497 1.241702 -1.341717 39 1 0 -2.695105 0.039260 -2.559143 40 1 0 -5.980300 -1.248911 0.920504 41 1 0 -5.093692 -0.310252 -3.178597 42 1 0 -3.674671 1.985528 2.323017 43 1 0 3.095482 -1.143352 3.228639 44 1 0 -3.115085 4.364805 -1.054153 45 1 0 5.135340 -1.024972 2.246385 46 1 0 3.117391 -0.064803 -1.421906 47 1 0 7.289539 -0.391466 1.238430 48 1 0 5.290736 0.562905 -2.449463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531286 4.239657 6.295503 0.000000 5 N 4.975451 3.364454 6.045419 2.987525 0.000000 6 N 2.561247 5.341377 8.682215 3.078011 4.876974 7 N 5.885785 4.488816 6.301691 2.864230 1.349055 8 N 7.044966 4.506030 5.880910 4.817544 2.186429 9 N 9.345261 12.848215 15.736992 9.505809 11.253937 10 C 3.802581 2.863799 5.661158 1.407417 2.463461 11 C 2.834464 3.114856 6.351333 2.387160 3.818180 12 C 3.569763 2.876076 6.369550 2.406330 1.450888 13 C 4.990074 2.363666 4.129338 2.416664 2.826819 14 C 3.953256 4.138976 6.363679 2.815963 5.007963 15 C 1.744572 4.162246 7.820735 2.981308 4.308991 16 C 5.225164 1.351436 3.585376 3.725961 3.282199 17 C 6.219561 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260933 9.942679 4.323665 5.696711 19 C 6.536531 2.337062 2.342682 4.862683 4.317413 20 C 7.373671 4.107476 2.352155 4.144160 4.593086 21 C 5.820141 3.387936 5.775748 4.225247 1.341441 22 C 1.715290 6.012018 10.129729 5.047097 5.832915 23 C 7.480434 3.588236 1.340386 4.991880 4.852387 24 C 3.981069 7.642239 11.096851 5.128689 6.701279 25 C 7.009088 4.999084 6.173620 4.079908 2.086752 26 C 4.698521 8.732686 12.401772 6.498266 7.843729 27 C 4.972871 8.058150 11.025041 4.852101 6.793008 28 C 6.073786 10.007780 13.503492 7.428420 8.888548 29 C 6.290300 9.423048 12.245515 6.034552 7.973438 30 C 6.755978 10.316436 13.431509 7.228071 8.945073 31 C 8.189679 11.715358 14.696611 8.467167 10.206966 32 H 2.789429 2.388259 6.068826 3.304396 4.041813 33 H 3.266462 3.868690 7.410787 2.536625 2.078904 34 H 3.217332 2.282699 6.429242 3.350206 2.061176 35 H 4.400423 4.969114 6.902001 2.509082 5.191868 36 H 4.818663 3.953013 5.428979 3.121187 5.134181 37 H 3.891873 4.676219 7.063291 3.836922 5.915731 38 H 5.159586 4.537283 6.320086 0.973348 2.547329 39 H 6.418891 4.489447 4.494679 2.348217 3.909478 40 H 6.953988 2.580216 2.608357 5.832385 4.986594 41 H 8.325983 5.190396 2.590270 4.773604 5.423680 42 H 5.677650 2.969953 5.834100 4.872685 2.128590 43 H 2.451438 6.818928 11.089977 6.079188 6.630701 44 H 7.964959 5.998186 6.591715 4.683118 3.127517 45 H 4.424200 8.706101 12.639434 6.988216 8.073335 46 H 4.904725 7.434125 10.098592 3.923661 6.120939 47 H 6.774718 10.869684 14.500012 8.468453 9.801578 48 H 7.116438 9.900625 12.364509 6.202337 8.288857 6 7 8 9 10 6 N 0.000000 7 N 5.225372 0.000000 8 N 7.050159 2.253778 0.000000 9 N 7.614844 10.960632 13.052170 0.000000 10 C 3.212871 2.969904 4.411977 10.374926 0.000000 11 C 2.488272 4.469069 5.834434 10.046926 1.555573 12 C 3.591317 2.427731 3.601601 10.460366 1.547726 13 C 4.647684 3.294071 4.151081 11.797873 1.531821 14 C 2.992461 5.403114 6.896014 10.062940 2.546799 15 C 1.296329 4.946014 6.476567 8.869401 2.534452 16 C 5.514760 4.082654 4.243391 12.911672 2.561610 17 C 5.450045 3.619077 4.525523 12.160051 2.551310 18 C 1.380651 6.098853 7.853455 6.862628 4.405068 19 C 6.840151 4.972793 4.702740 14.201493 3.854650 20 C 6.787304 4.587936 4.959989 13.510328 3.842446 21 C 6.101803 2.198885 1.322839 12.518702 3.526189 22 C 2.315790 6.493419 7.948675 7.761831 4.760170 23 C 7.360923 5.157990 5.022188 14.445918 4.320777 24 C 2.460619 6.875503 8.792232 5.387743 5.526994 25 C 6.532727 1.321998 1.355526 12.113194 4.072706 26 C 3.739838 8.073475 9.903031 4.831535 6.815493 27 C 2.842033 6.699640 8.797310 4.832310 5.589228 28 C 4.878039 8.966026 10.884241 3.509086 7.921416 29 C 4.226328 7.747095 9.885345 3.508827 6.890284 30 C 5.071021 8.819126 10.875253 2.595990 7.952603 31 C 6.474973 9.978736 12.060622 1.158044 9.282788 32 H 3.328704 4.933721 5.913557 10.941293 2.140817 33 H 3.035377 2.721089 4.204857 9.489716 2.159667 34 H 3.997084 3.302526 3.914461 11.067880 2.200609 35 H 2.751840 5.337168 7.093667 9.272186 2.809907 36 H 4.032464 5.492054 6.787184 11.025297 2.769115 37 H 3.215180 6.409157 7.848765 10.085236 3.494348 38 H 3.798365 2.055042 4.152650 9.742054 1.936747 39 H 5.212519 3.576126 4.907211 11.446004 2.725015 40 H 7.583198 5.776618 5.184815 15.052156 4.715175 41 H 7.523299 5.202403 5.604501 13.909099 4.717944 42 H 6.401420 3.226317 2.155155 13.074510 3.916609 43 H 3.358684 7.324007 8.676288 7.724983 5.770630 44 H 7.265877 2.101910 2.150981 12.362358 4.910848 45 H 4.092477 8.464372 10.136035 5.635981 7.100374 46 H 2.469707 5.934430 8.094016 5.651557 4.806099 47 H 5.842804 9.922934 11.779008 3.488852 8.902503 48 H 4.861621 7.895605 10.096752 3.487799 7.224787 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840986 4.494033 17 C 3.548534 3.660883 1.395490 3.583312 4.888720 18 C 3.670965 4.424895 5.880405 4.269848 2.216357 19 C 4.441314 4.372701 2.449605 4.854386 5.829369 20 C 4.723043 4.816340 2.436794 4.643018 6.144891 21 C 4.797915 2.527950 3.431177 6.002975 5.393882 22 C 3.914111 4.506009 6.162180 4.777050 2.434731 23 C 5.056830 5.074230 2.788956 5.162043 6.512680 24 C 4.940031 5.572453 7.019647 5.312287 3.585314 25 C 5.598242 3.473840 4.010426 6.515947 6.180158 26 C 6.159273 6.717902 8.317089 6.569247 4.720259 27 C 5.225175 5.824399 7.024721 5.364590 4.127701 28 C 7.354376 7.857433 9.422435 7.643467 5.971428 29 C 6.588552 7.106111 8.298950 6.631610 5.513346 30 C 7.537472 8.025600 9.413568 7.669321 6.301404 31 C 8.921389 9.363564 10.722149 8.981321 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189657 2.642384 34 H 2.721651 1.089879 2.897612 4.203669 3.033285 35 H 2.160537 4.172177 3.510126 1.090486 2.737818 36 H 2.170087 4.239850 2.691128 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722434 38 H 3.227511 2.449939 2.685972 3.766270 3.750234 39 H 3.735003 3.917208 2.133553 3.577345 4.908374 40 H 5.159447 5.044434 3.426071 5.646102 6.479837 41 H 5.604011 5.735712 3.423558 5.339389 6.999060 42 H 4.942004 2.860827 3.752135 6.229921 5.528647 43 H 4.948877 5.363719 7.158857 5.825775 3.494298 44 H 6.457717 4.456934 4.797650 7.243123 7.037779 45 H 6.334164 6.888065 8.583628 6.863331 4.839153 46 H 4.580790 5.215294 6.173517 4.622982 3.727910 47 H 8.291578 8.765496 10.410271 8.612247 6.866432 48 H 7.060293 7.543228 8.550217 6.972217 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767521 0.000000 19 C 1.383896 2.789571 7.991645 0.000000 20 C 2.756169 1.392114 8.106922 2.428071 0.000000 21 C 3.402092 4.185384 6.869817 4.129219 4.805175 22 C 6.652101 7.247072 1.368373 8.007709 8.521401 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910847 7.745805 1.475049 9.258114 9.116970 25 C 4.534248 4.153607 7.384476 5.130809 4.785978 26 C 9.125764 9.106613 2.508055 10.487248 10.473685 27 C 8.099210 7.516201 2.484380 9.395361 8.888533 28 C 10.321744 10.101011 3.778912 11.674641 11.479448 29 C 9.422698 8.687733 3.763800 10.700495 10.047366 30 C 10.454074 9.913447 4.266663 11.770861 11.286150 31 C 11.808073 11.139153 5.704593 13.109409 12.500486 32 H 2.765947 3.846526 4.315013 3.985864 4.811417 33 H 4.123114 4.471007 3.659666 5.449166 5.722612 34 H 2.942033 4.210160 4.680644 4.229906 5.209975 35 H 4.551614 3.774504 4.071401 5.567796 4.933589 36 H 3.381415 2.958684 5.335335 4.156483 3.803188 37 H 4.574514 4.589581 4.290067 5.532187 5.540489 38 H 3.962718 2.851586 4.917874 5.012653 4.165620 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153592 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400547 1.083203 42 H 3.335502 4.693756 7.094903 3.997532 5.205006 43 H 7.567643 8.282147 2.213682 8.914741 9.544900 44 H 5.408497 4.672909 8.125123 5.877466 5.188546 45 H 9.249207 9.498275 2.735440 10.614045 10.840227 46 H 7.330508 6.551094 2.673395 8.581736 7.912430 47 H 11.257779 11.134424 4.655195 12.619615 12.511548 48 H 9.761883 8.771613 4.633866 10.983997 10.096330 21 22 23 24 25 21 C 0.000000 22 C 6.837634 0.000000 23 C 4.756606 8.826067 0.000000 24 C 7.934344 2.536680 9.768364 0.000000 25 C 2.091511 7.702232 5.217848 8.162811 0.000000 26 C 9.018204 3.022595 11.072161 1.401364 9.328265 27 C 8.100003 3.766753 9.714105 1.400856 7.980371 28 C 10.094491 4.404392 12.174934 2.421961 10.202384 29 C 9.280786 4.948086 10.948938 2.422024 8.981773 30 C 10.212220 5.203034 12.118499 2.791753 10.044124 31 C 11.474551 6.616787 13.395526 4.229700 11.163062 32 H 4.769775 4.230506 4.838551 5.697217 5.924848 33 H 3.245745 3.817186 6.102060 4.692296 3.888668 34 H 2.642763 4.444635 5.188141 5.971811 4.134688 35 H 6.321319 4.869953 5.694292 4.863355 6.510841 36 H 5.984573 5.798472 4.302625 6.375288 6.461721 37 H 6.875164 4.677861 5.930690 5.330822 7.535789 38 H 3.770894 5.622237 5.057093 5.622981 3.251053 39 H 4.680617 7.217158 3.372270 7.354244 4.238213 40 H 4.581342 8.524386 2.163054 9.986774 5.829430 41 H 5.641983 9.388795 2.141532 9.781210 5.300256 42 H 1.081185 6.861765 4.882281 8.273520 3.152428 43 H 7.557377 1.079922 9.796673 2.941688 8.488256 44 H 3.135850 8.551610 5.751302 8.774902 1.080504 45 H 9.162836 2.726980 11.317248 2.161991 9.694810 46 H 7.454612 4.031060 8.803281 2.146684 7.218606 47 H 10.968967 5.068212 13.169587 3.406310 11.139174 48 H 9.609937 5.890333 11.100708 3.406705 9.085911 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805523 6.152500 8.075689 7.531515 8.391742 33 H 5.792523 4.971307 6.891917 6.215611 7.072726 34 H 7.002702 6.439358 8.235059 7.760624 8.567920 35 H 6.183727 4.662313 7.124147 5.845655 6.978150 36 H 7.651027 6.349308 8.708652 7.584830 8.678704 37 H 6.461454 5.534613 7.555071 6.775344 7.690697 38 H 6.961908 5.267033 7.824661 6.356965 7.560530 39 H 8.745048 6.945523 9.631516 8.025125 9.310912 40 H 11.157695 10.230734 12.393454 11.562704 12.577951 41 H 11.162464 9.422370 12.094528 10.502164 11.793657 42 H 9.287618 8.600546 10.443527 9.836022 10.691572 43 H 2.916135 4.304235 4.246811 5.302414 5.276918 44 H 9.947068 8.448468 10.720371 9.340915 10.442178 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398346 3.329250 0.000000 34 H 9.946608 2.562208 1.782545 0.000000 35 H 8.226732 3.061651 4.269417 4.699613 0.000000 36 H 9.963266 2.502435 4.747918 4.521914 1.777485 37 H 9.003296 2.488118 4.909124 4.831507 1.774753 38 H 8.740993 4.038715 2.567894 3.507069 3.450580 39 H 10.467902 4.300908 4.513772 4.670746 3.444578 40 H 13.942992 4.520701 6.127515 4.696289 6.453953 41 H 12.943877 5.785604 6.577218 6.217411 5.484776 42 H 12.000604 4.678439 3.636493 2.534679 6.707164 43 H 6.618988 5.166604 4.632094 5.206473 5.932552 44 H 11.473001 6.864987 4.778286 5.186482 7.124801 45 H 4.587357 6.825835 5.997073 7.006758 6.639159 46 H 4.600729 5.592523 4.467684 5.939453 3.821917 47 H 2.674336 8.951076 7.786651 9.075155 8.138874 48 H 2.673181 8.067932 6.701246 8.300497 6.074041 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963697 4.801171 0.000000 39 H 3.095289 4.632511 2.390031 0.000000 40 H 4.975784 6.201094 5.988402 4.955787 0.000000 41 H 4.460370 6.230048 4.724908 2.501819 4.297649 42 H 6.205306 6.991511 4.582180 5.346306 4.212429 43 H 6.842735 5.655008 6.600557 8.272116 9.365278 44 H 7.148483 8.296889 3.768111 4.599100 6.604736 45 H 7.950786 6.661177 7.482014 9.248868 11.196676 46 H 5.533191 4.945273 4.345710 5.923618 9.468736 47 H 9.688945 8.460599 8.858942 10.691128 13.301312 48 H 7.840298 7.199070 6.449442 8.003742 11.902756 41 42 43 44 45 41 H 0.000000 42 H 6.127967 0.000000 43 H 10.431170 7.512989 0.000000 44 H 5.503118 4.168857 9.340944 0.000000 45 H 11.600618 9.310493 2.267125 10.392918 0.000000 46 H 8.400481 8.022494 4.774026 7.655091 4.295394 47 H 13.147666 11.271217 4.702806 11.667658 2.461276 48 H 10.446548 10.255678 6.322286 9.330549 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6721696698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3042 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2310 1082. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000775 -0.000003050 -0.000002067 2 9 0.000000536 -0.000002415 -0.000000193 3 9 -0.000000373 0.000001298 0.000000609 4 8 -0.000000276 0.000001429 0.000000639 5 7 -0.000000074 -0.000001301 0.000003120 6 7 0.000000037 -0.000000132 -0.000001515 7 7 0.000000018 0.000000482 0.000004089 8 7 0.000000111 -0.000001211 0.000005382 9 7 -0.000000661 0.000002733 -0.000001038 10 6 -0.000000146 0.000000055 0.000000294 11 6 0.000000200 -0.000000290 -0.000001526 12 6 0.000000224 -0.000001476 0.000001398 13 6 -0.000000185 0.000000355 0.000000281 14 6 -0.000000013 0.000000998 -0.000002750 15 6 0.000000449 -0.000001226 -0.000001659 16 6 0.000000154 -0.000000809 0.000000166 17 6 -0.000000318 0.000001887 0.000000755 18 6 0.000000192 -0.000001064 -0.000001679 19 6 0.000000150 -0.000000600 0.000000212 20 6 -0.000000574 0.000002236 0.000000717 21 6 0.000000077 -0.000001956 0.000003806 22 6 0.000000713 -0.000002929 -0.000001837 23 6 -0.000000156 0.000000943 0.000000575 24 6 0.000000198 -0.000000317 -0.000001584 25 6 -0.000000642 -0.000000178 0.000005116 26 6 0.000000467 -0.000001109 -0.000002006 27 6 -0.000000194 0.000001345 -0.000001149 28 6 0.000000072 -0.000000391 -0.000001814 29 6 -0.000000353 0.000002078 -0.000000906 30 6 -0.000000228 0.000001290 -0.000001369 31 6 -0.000000117 0.000002128 -0.000001232 32 1 0.000000383 -0.000001459 -0.000001850 33 1 0.000000257 -0.000001453 0.000001607 34 1 0.000000441 -0.000002558 0.000000989 35 1 -0.000000263 0.000001993 -0.000002392 36 1 -0.000000126 0.000001474 -0.000002699 37 1 0.000000109 0.000000656 -0.000004036 38 1 -0.000000436 0.000001548 0.000001880 39 1 -0.000000639 0.000002938 0.000000834 40 1 0.000000317 -0.000001598 0.000000063 41 1 -0.000000764 0.000003500 0.000000958 42 1 0.000000406 -0.000003137 0.000003426 43 1 0.000000858 -0.000003742 -0.000002054 44 1 -0.000000581 0.000001033 0.000006237 45 1 0.000000639 -0.000002353 -0.000002367 46 1 -0.000000340 0.000001945 -0.000000758 47 1 0.000000334 -0.000000968 -0.000002141 48 1 -0.000000660 0.000003376 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001708 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 0.000000050 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= 3.64D-12 DEPred=-2.61D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.13279832D-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: 0.52810 0.47190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63071 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.657407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550681 2.613053 2 9 0 -3.555462 -0.924297 1.740448 3 9 0 -6.938793 -0.986718 -1.491150 4 8 0 -0.783503 0.306825 -1.221860 5 7 0 -2.203796 2.004649 0.784495 6 7 0 1.569208 -1.036956 0.238667 7 7 0 -1.994679 2.742609 -0.325295 8 7 0 -3.829745 3.466284 0.764817 9 7 0 8.696827 0.780373 -1.731157 10 6 0 -1.506665 -0.179492 -0.116711 11 6 0 -0.867564 -1.537863 0.290949 12 6 0 -1.387745 0.834063 1.046914 13 6 0 -2.976275 -0.397510 -0.489789 14 6 0 -0.783448 -2.491119 -0.903809 15 6 0 0.498722 -1.349535 0.899593 16 6 0 -3.934629 -0.764338 0.453193 17 6 0 -3.420323 -0.237581 -1.803043 18 6 0 2.669100 -0.932654 1.066650 19 6 0 -5.270062 -0.968437 0.152979 20 6 0 -4.752093 -0.433362 -2.158067 21 6 0 -3.306626 2.438574 1.412938 22 6 0 2.416192 -1.173721 2.389665 23 6 0 -5.651860 -0.795521 -1.168843 24 6 0 3.973887 -0.574163 0.479465 25 6 0 -2.993513 3.608021 -0.292574 26 6 0 5.158065 -0.666371 1.223133 27 6 0 4.034261 -0.132028 -0.848417 28 6 0 6.375320 -0.316845 0.660580 29 6 0 5.247072 0.218505 -1.422343 30 6 0 6.420963 0.127771 -0.666395 31 6 0 7.681624 0.489248 -1.256105 32 1 0 -1.519495 -1.969441 1.057605 33 1 0 -0.343415 1.144277 1.131747 34 1 0 -1.718795 0.407353 1.993572 35 1 0 -0.125088 -2.073224 -1.666100 36 1 0 -1.773492 -2.650963 -1.336805 37 1 0 -0.383524 -3.455372 -0.583221 38 1 0 -1.026491 1.241705 -1.341710 39 1 0 -2.695106 0.039276 -2.559139 40 1 0 -5.980299 -1.248910 0.920503 41 1 0 -5.093694 -0.310226 -3.178593 42 1 0 -3.674684 1.985508 2.323007 43 1 0 3.095482 -1.143370 3.228637 44 1 0 -3.115074 4.364805 -1.054145 45 1 0 5.135333 -1.024906 2.246406 46 1 0 3.117397 -0.064869 -1.421928 47 1 0 7.289530 -0.391398 1.238449 48 1 0 5.290741 0.562843 -2.449486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531285 4.239657 6.295503 0.000000 5 N 4.975452 3.364457 6.045413 2.987523 0.000000 6 N 2.561247 5.341375 8.682215 3.078009 4.876971 7 N 5.885783 4.488824 6.301694 2.864230 1.349055 8 N 7.044970 4.506028 5.880883 4.817536 2.186429 9 N 9.345262 12.848211 15.736989 9.505803 11.253930 10 C 3.802582 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114853 6.351335 2.387160 3.818179 12 C 3.569764 2.876077 6.369548 2.406330 1.450887 13 C 4.990075 2.363666 4.129338 2.416665 2.826816 14 C 3.953256 4.138972 6.363683 2.815963 5.007962 15 C 1.744572 4.162244 7.820736 2.981308 4.308991 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260931 9.942679 4.323663 5.696708 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144161 4.593080 21 C 5.820146 3.387932 5.775724 4.225241 1.341441 22 C 1.715290 6.012017 10.129730 5.047096 5.832915 23 C 7.480435 3.588236 1.340386 4.991881 4.852383 24 C 3.981070 7.642236 11.096851 5.128685 6.701275 25 C 7.009089 4.999088 6.173609 4.079903 2.086752 26 C 4.698521 8.732680 12.401771 6.498257 7.843708 27 C 4.972873 8.058152 11.025041 4.852104 6.793022 28 C 6.073786 10.007774 13.503491 7.428411 8.888527 29 C 6.290301 9.423049 12.245514 6.034553 7.973449 30 C 6.755979 10.316434 13.431507 7.228066 8.945067 31 C 8.189680 11.715355 14.696609 8.467162 10.206960 32 H 2.789428 2.388256 6.068829 3.304396 4.041812 33 H 3.266462 3.868691 7.410785 2.536626 2.078904 34 H 3.217335 2.282699 6.429238 3.350206 2.061176 35 H 4.400422 4.969111 6.902005 2.509083 5.191868 36 H 4.818662 3.953009 5.428984 3.121187 5.134179 37 H 3.891872 4.676213 7.063296 3.836923 5.915731 38 H 5.159584 4.537285 6.320088 0.973348 2.547327 39 H 6.418893 4.489447 4.494679 2.348217 3.909471 40 H 6.953988 2.580216 2.608357 5.832386 4.986594 41 H 8.325985 5.190396 2.590270 4.773604 5.423672 42 H 5.677658 2.969943 5.834066 4.872677 2.128591 43 H 2.451437 6.818927 11.089978 6.079188 6.630702 44 H 7.964959 5.998191 6.591707 4.683113 3.127517 45 H 4.424200 8.706092 12.639434 6.988205 8.073302 46 H 4.904727 7.434130 10.098592 3.923673 6.120972 47 H 6.774717 10.869675 14.500010 8.468441 9.801548 48 H 7.116439 9.900628 12.364507 6.202342 8.288879 6 7 8 9 10 6 N 0.000000 7 N 5.225366 0.000000 8 N 7.050156 2.253778 0.000000 9 N 7.614844 10.960617 13.052165 0.000000 10 C 3.212869 2.969906 4.411970 10.374922 0.000000 11 C 2.488272 4.469070 5.834428 10.046925 1.555573 12 C 3.591315 2.427730 3.601601 10.460361 1.547726 13 C 4.647683 3.294076 4.151066 11.797869 1.531821 14 C 2.992462 5.403116 6.896005 10.062941 2.546799 15 C 1.296329 4.946013 6.476565 8.869401 2.534452 16 C 5.514758 4.082661 4.243379 12.911669 2.561610 17 C 5.450046 3.619079 4.525500 12.160046 2.551310 18 C 1.380651 6.098845 7.853454 6.862629 4.405066 19 C 6.840150 4.972800 4.702723 14.201489 3.854650 20 C 6.787305 4.587938 4.959961 13.510324 3.842446 21 C 6.101801 2.198885 1.322839 12.518699 3.526181 22 C 2.315789 6.493414 7.948679 7.761832 4.760169 23 C 7.360923 5.157994 5.022163 14.445914 4.320777 24 C 2.460618 6.875493 8.792230 5.387744 5.526992 25 C 6.532721 1.321998 1.355526 12.113181 4.072702 26 C 3.739840 8.073446 9.903011 4.831536 6.815487 27 C 2.842030 6.699651 8.797327 4.832310 5.589231 28 C 4.878041 8.965997 10.884221 3.509087 7.921409 29 C 4.226325 7.747101 9.885360 3.508827 6.890286 30 C 5.071021 8.819113 10.875249 2.595990 7.952600 31 C 6.474973 9.978722 12.060617 1.158044 9.282784 32 H 3.328704 4.933723 5.913551 10.941293 2.140817 33 H 3.035374 2.721086 4.204860 9.489711 2.159667 34 H 3.997084 3.302526 3.914461 11.067878 2.200609 35 H 2.751841 5.337169 7.093658 9.272186 2.809908 36 H 4.032465 5.492057 6.787172 11.025297 2.769115 37 H 3.215182 6.409159 7.848756 10.085240 3.494348 38 H 3.798360 2.055042 4.152642 9.742043 1.936747 39 H 5.212520 3.576124 4.907186 11.446000 2.725016 40 H 7.583197 5.776625 5.184802 15.052153 4.715175 41 H 7.523301 5.202403 5.604469 13.909095 4.717944 42 H 6.401419 3.226317 2.155155 13.074513 3.916600 43 H 3.358685 7.324002 8.676295 7.724986 5.770630 44 H 7.265871 2.101910 2.150981 12.362341 4.910845 45 H 4.092482 8.464331 10.136001 5.635981 7.100365 46 H 2.469700 5.934464 8.094052 5.651556 4.806109 47 H 5.842807 9.922894 11.778977 3.488853 8.902494 48 H 4.861617 7.895626 10.096780 3.487799 7.224792 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521234 2.530149 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840985 4.494033 17 C 3.548537 3.660881 1.395490 3.583317 4.888722 18 C 3.670965 4.424892 5.880404 4.269849 2.216357 19 C 4.441314 4.372700 2.449605 4.854387 5.829369 20 C 4.723046 4.816337 2.436794 4.643023 6.144894 21 C 4.797909 2.527950 3.431162 6.002967 5.393882 22 C 3.914111 4.506008 6.162180 4.777050 2.434731 23 C 5.056832 5.074228 2.788956 5.162047 6.512681 24 C 4.940031 5.572450 7.019645 5.312288 3.585314 25 C 5.598239 3.473840 4.010421 6.515942 6.180156 26 C 6.159276 6.717886 8.317084 6.569260 4.720261 27 C 5.225172 5.824411 7.024722 5.364578 4.127699 28 C 7.354378 7.857418 9.422430 7.643477 5.971430 29 C 6.588549 7.106120 8.298951 6.631600 5.513345 30 C 7.537471 8.025596 9.413565 7.669321 6.301404 31 C 8.921389 9.363560 10.722146 8.981322 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642383 34 H 2.721651 1.089879 2.897610 4.203669 3.033286 35 H 2.160537 4.172177 3.510127 1.090486 2.737818 36 H 2.170087 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722434 38 H 3.227511 2.449938 2.685974 3.766271 3.750231 39 H 3.735007 3.917205 2.133553 3.577352 4.908377 40 H 5.159447 5.044433 3.426071 5.646101 6.479837 41 H 5.604015 5.735709 3.423558 5.339396 6.999063 42 H 4.941997 2.860827 3.752116 6.229910 5.528647 43 H 4.948876 5.363720 7.158858 5.825774 3.494297 44 H 6.457714 4.456933 4.797646 7.243119 7.037776 45 H 6.334170 6.888040 8.583623 6.863353 4.839158 46 H 4.580783 5.215320 6.173523 4.622957 3.727907 47 H 8.291581 8.765474 10.410264 8.612263 6.866434 48 H 7.060287 7.543245 8.550219 6.972199 6.151175 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767521 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402079 4.185363 6.869818 4.129201 4.805150 22 C 6.652101 7.247073 1.368373 8.007709 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910846 7.745804 1.475049 9.258112 9.116969 25 C 4.534246 4.153594 7.384471 5.130805 4.785964 26 C 9.125760 9.106610 2.508055 10.487245 10.473684 27 C 8.099211 7.516202 2.484381 9.395361 8.888533 28 C 10.321739 10.101007 3.778912 11.674637 11.479445 29 C 9.422699 8.687732 3.763801 10.700495 10.047364 30 C 10.454072 9.913444 4.266664 11.770859 11.286148 31 C 11.808070 11.139150 5.704594 13.109407 12.500483 32 H 2.765947 3.846530 4.315013 3.985864 4.811421 33 H 4.123114 4.471006 3.659663 5.449165 5.722610 34 H 2.942031 4.210157 4.680644 4.229903 5.209972 35 H 4.551614 3.774508 4.071402 5.567797 4.933595 36 H 3.381414 2.958689 5.335336 4.156484 3.803195 37 H 4.574513 4.589586 4.290069 5.532188 5.540495 38 H 3.962720 2.851587 4.917868 5.012656 4.165621 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153591 3.872204 8.656413 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400547 1.083203 42 H 3.335480 4.693731 7.094907 3.997504 5.204975 43 H 7.567643 8.282148 2.213683 8.914741 9.544901 44 H 5.408497 4.672899 8.125116 5.877465 5.188534 45 H 9.249201 9.498272 2.735441 10.614041 10.840226 46 H 7.330512 6.551097 2.673395 8.581739 7.912431 47 H 11.257773 11.134419 4.655195 12.619611 12.511545 48 H 9.761885 8.771613 4.633866 10.983997 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756583 8.826068 0.000000 24 C 7.934344 2.536681 9.768363 0.000000 25 C 2.091511 7.702231 5.217838 8.162804 0.000000 26 C 9.018187 3.022594 11.072159 1.401365 9.328238 27 C 8.100021 3.766756 9.714105 1.400856 7.980385 28 C 10.094476 4.404392 12.174932 2.421961 10.202358 29 C 9.280801 4.948089 10.948937 2.422024 8.981784 30 C 10.212219 5.203036 12.118497 2.791754 10.044115 31 C 11.474550 6.616788 13.395523 4.229700 11.163050 32 H 4.769769 4.230506 4.838553 5.697217 5.924846 33 H 3.245749 3.817185 6.102058 4.692292 3.888669 34 H 2.642764 4.444637 5.188138 5.971810 4.134688 35 H 6.321311 4.869953 5.694295 4.863356 6.510836 36 H 5.984561 5.798472 4.302629 6.375289 6.461715 37 H 6.875157 4.677862 5.930694 5.330825 7.535784 38 H 3.770887 5.622233 5.057095 5.622974 3.251048 39 H 4.680597 7.217159 3.372270 7.354243 4.238196 40 H 4.581327 8.524386 2.163054 9.986772 5.829428 41 H 5.641956 9.388797 2.141532 9.781210 5.300238 42 H 1.081185 6.861774 4.882249 8.273525 3.152428 43 H 7.557385 1.079922 9.796674 2.941690 8.488257 44 H 3.135850 8.551608 5.751295 8.774892 1.080504 45 H 9.162807 2.726976 11.317247 2.161991 9.694770 46 H 7.454647 4.031065 8.803282 2.146684 7.218641 47 H 10.968942 5.068210 13.169584 3.406310 11.139136 48 H 9.609963 5.890337 11.100707 3.406705 9.085936 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805527 6.152496 8.075692 7.531512 8.391742 33 H 5.792502 4.971323 6.891899 6.215624 7.072723 34 H 7.002690 6.439370 8.235048 7.760634 8.567919 35 H 6.183738 4.662299 7.124157 5.845644 6.978150 36 H 7.651038 6.349296 8.708662 7.584820 8.678705 37 H 6.461475 5.534598 7.555088 6.775331 7.690701 38 H 6.961890 5.267039 7.824643 6.356967 7.560520 39 H 8.745045 6.945524 9.631512 8.025124 9.310909 40 H 11.157692 10.230734 12.393451 11.562703 12.577949 41 H 11.162464 9.422369 12.094526 10.502162 11.793655 42 H 9.287607 8.600566 10.443518 9.836040 10.691576 43 H 2.916131 4.304241 4.246810 5.302420 5.276921 44 H 9.947038 8.448481 10.720340 9.340924 10.442164 45 H 1.084505 3.404044 2.133955 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398342 3.329250 0.000000 34 H 9.946606 2.562207 1.782545 0.000000 35 H 8.226732 3.061651 4.269418 4.699613 0.000000 36 H 9.963266 2.502436 4.747918 4.521914 1.777485 37 H 9.003300 2.488118 4.909125 4.831507 1.774753 38 H 8.740983 4.038715 2.567893 3.507068 3.450581 39 H 10.467898 4.300912 4.513770 4.670743 3.444585 40 H 13.942990 4.520701 6.127515 4.696286 6.453953 41 H 12.943874 5.785609 6.577216 6.217408 5.484783 42 H 12.000607 4.678430 3.636499 2.534681 6.707154 43 H 6.618992 5.166603 4.632094 5.206476 5.932551 44 H 11.472986 6.864986 4.778286 5.186482 7.124796 45 H 4.587357 6.825842 5.997041 7.006737 6.639179 46 H 4.600729 5.592517 4.467719 5.939477 3.821888 47 H 2.674336 8.951080 7.786625 9.075137 8.138888 48 H 2.673181 8.067927 6.701269 8.300513 6.074022 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963698 4.801171 0.000000 39 H 3.095296 4.632519 2.390031 0.000000 40 H 4.975783 6.201094 5.988404 4.955787 0.000000 41 H 4.460378 6.230057 4.724909 2.501819 4.297649 42 H 6.205290 6.991501 4.582174 5.346283 4.212403 43 H 6.842735 5.655007 6.600554 8.272117 9.365278 44 H 7.148478 8.296885 3.768106 4.599085 6.604737 45 H 7.950807 6.661211 7.481990 9.248866 11.196673 46 H 5.533167 4.945240 4.345731 5.923621 9.468739 47 H 9.688960 8.460625 8.858919 10.691123 13.301307 48 H 7.840280 7.199047 6.449452 8.003742 11.902756 41 42 43 44 45 41 H 0.000000 42 H 6.127935 0.000000 43 H 10.431172 7.513002 0.000000 44 H 5.503102 4.168857 9.340943 0.000000 45 H 11.600620 9.310471 2.267113 10.392874 0.000000 46 H 8.400482 8.022528 4.774034 7.655127 4.295394 47 H 13.147664 11.271199 4.702802 11.667614 2.461275 48 H 10.446546 10.255706 6.322294 9.330574 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617400 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728004096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 -0.000003146 -0.000002023 2 9 0.000000503 -0.000002407 -0.000000109 3 9 -0.000000277 0.000001269 0.000000621 4 8 -0.000000334 0.000001403 0.000000669 5 7 0.000000041 -0.000001097 0.000003116 6 7 0.000000200 -0.000000204 -0.000001554 7 7 -0.000000382 0.000000180 0.000003916 8 7 -0.000000068 -0.000001207 0.000005335 9 7 -0.000000401 0.000002769 -0.000001123 10 6 0.000000024 0.000000008 0.000000243 11 6 0.000000199 -0.000000436 -0.000001563 12 6 0.000000197 -0.000001414 0.000001475 13 6 -0.000000062 0.000000356 0.000000343 14 6 -0.000000038 0.000001013 -0.000002739 15 6 0.000000207 -0.000001112 -0.000001597 16 6 0.000000145 -0.000000886 0.000000135 17 6 -0.000000460 0.000001918 0.000000625 18 6 0.000000413 -0.000001110 -0.000001655 19 6 0.000000084 -0.000000604 0.000000218 20 6 -0.000000498 0.000002241 0.000000764 21 6 0.000000173 -0.000002008 0.000003910 22 6 0.000000674 -0.000002753 -0.000001977 23 6 -0.000000236 0.000000998 0.000000504 24 6 0.000000105 -0.000000324 -0.000001579 25 6 -0.000000282 0.000000099 0.000005231 26 6 0.000000369 -0.000001158 -0.000002004 27 6 -0.000000150 0.000001374 -0.000001066 28 6 0.000000226 -0.000000327 -0.000002071 29 6 -0.000000217 0.000002146 -0.000000798 30 6 -0.000000038 0.000001322 -0.000001404 31 6 -0.000000743 0.000001986 -0.000001006 32 1 0.000000414 -0.000001425 -0.000001925 33 1 0.000000192 -0.000001436 0.000001594 34 1 0.000000456 -0.000002588 0.000001034 35 1 -0.000000257 0.000002006 -0.000002400 36 1 -0.000000135 0.000001476 -0.000002701 37 1 0.000000113 0.000000658 -0.000004026 38 1 -0.000000439 0.000001533 0.000001877 39 1 -0.000000630 0.000002900 0.000000827 40 1 0.000000321 -0.000001595 0.000000059 41 1 -0.000000756 0.000003470 0.000000991 42 1 0.000000434 -0.000003123 0.000003448 43 1 0.000000887 -0.000003732 -0.000002043 44 1 -0.000000603 0.000001036 0.000006208 45 1 0.000000633 -0.000002440 -0.000002401 46 1 -0.000000368 0.000002005 -0.000000732 47 1 0.000000303 -0.000001049 -0.000002178 48 1 -0.000000684 0.000003413 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000073 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= -1.32D-11 DEPred=-1.66D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.49195211D-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: 0.28191 0.71809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 -0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 -0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62045 0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 -0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 0.00000 1.79324 A8 1.79206 -0.00000 -0.00000 0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 -0.00000 0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 -0.00000 0.00000 2.13223 A28 2.11550 0.00000 -0.00000 0.00000 0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 -0.00000 0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 -0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 -0.00000 0.00000 2.07639 A47 2.20333 -0.00000 -0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 -0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 -0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 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-2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85338 0.00000 0.00000 -0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 -0.00000 0.00000 -0.00000 0.00000 1.25941 D48 -3.04263 -0.00000 0.00000 -0.00000 0.00000 -3.04263 D49 0.10022 0.00000 0.00000 -0.00000 0.00000 0.10022 D50 1.18224 0.00000 0.00000 -0.00000 0.00000 1.18224 D51 -1.95810 0.00000 0.00000 -0.00000 0.00000 -1.95809 D52 -0.93657 -0.00000 0.00000 -0.00000 0.00000 -0.93657 D53 2.20628 -0.00000 0.00000 -0.00000 0.00000 2.20628 D54 1.10613 0.00000 -0.00000 0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 -0.00000 0.00000 -0.00000 -0.99501 D56 -3.08735 0.00000 -0.00000 0.00000 -0.00000 -3.08735 D57 -1.06299 -0.00000 -0.00000 0.00000 -0.00000 -1.06299 D58 3.11906 -0.00000 -0.00000 0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 -0.00000 0.00000 -0.00000 1.02672 D60 -3.12884 0.00000 -0.00000 0.00000 -0.00000 -3.12884 D61 1.05320 0.00000 -0.00000 0.00000 -0.00000 1.05320 D62 -1.03913 0.00000 -0.00000 0.00000 -0.00000 -1.03913 D63 1.86190 0.00000 -0.00000 0.00000 0.00000 1.86191 D64 -1.28299 0.00000 -0.00000 0.00000 0.00000 -1.28299 D65 -2.25667 0.00000 -0.00000 0.00000 0.00000 -2.25667 D66 0.88162 0.00000 -0.00000 0.00000 0.00000 0.88162 D67 -0.17299 0.00000 -0.00000 0.00000 0.00000 -0.17298 D68 2.96530 0.00000 -0.00000 0.00000 0.00000 2.96531 D69 0.00761 0.00000 0.00000 -0.00000 0.00000 0.00761 D70 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D71 -3.13518 0.00000 -0.00000 0.00000 -0.00000 -3.13518 D72 -0.00234 0.00000 -0.00000 0.00000 0.00000 -0.00234 D73 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D76 -3.13276 0.00000 0.00000 -0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 0.00000 3.13596 D78 -0.00400 -0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 -0.00000 0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 -0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95711 0.00000 0.00003 0.00000 0.00003 -2.95708 D90 0.18455 0.00000 0.00002 0.00000 0.00003 0.18458 D91 0.19265 0.00000 0.00003 0.00000 0.00003 0.19268 D92 -2.94888 0.00000 0.00003 0.00000 0.00003 -2.94885 D93 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 -0.00000 0.00000 0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02109 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D105 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 -0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 -0.00000 0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13946 D111 3.12436 0.00000 -0.00000 0.00000 -0.00000 3.12436 D112 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.625686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550678 2.613055 2 9 0 -3.555462 -0.924288 1.740451 3 9 0 -6.938793 -0.986725 -1.491146 4 8 0 -0.783504 0.306822 -1.221863 5 7 0 -2.203796 2.004651 0.784487 6 7 0 1.569208 -1.036955 0.238668 7 7 0 -1.994682 2.742606 -0.325306 8 7 0 -3.829744 3.466287 0.764809 9 7 0 8.696827 0.780375 -1.731154 10 6 0 -1.506665 -0.179493 -0.116712 11 6 0 -0.867564 -1.537862 0.290951 12 6 0 -1.387744 0.834066 1.046909 13 6 0 -2.976276 -0.397512 -0.489789 14 6 0 -0.783449 -2.491121 -0.903804 15 6 0 0.498722 -1.349533 0.899595 16 6 0 -3.934629 -0.764335 0.453195 17 6 0 -3.420324 -0.237589 -1.803043 18 6 0 2.669100 -0.932653 1.066651 19 6 0 -5.270062 -0.968435 0.152983 20 6 0 -4.752094 -0.433373 -2.158066 21 6 0 -3.306623 2.438579 1.412933 22 6 0 2.416192 -1.173718 2.389667 23 6 0 -5.651860 -0.795526 -1.168840 24 6 0 3.973887 -0.574162 0.479466 25 6 0 -2.993515 3.608019 -0.292585 26 6 0 5.158069 -0.666402 1.223124 27 6 0 4.034257 -0.131995 -0.848405 28 6 0 6.375324 -0.316875 0.660572 29 6 0 5.247068 0.218540 -1.422331 30 6 0 6.420963 0.127774 -0.666392 31 6 0 7.681624 0.489250 -1.256102 32 1 0 -1.519495 -1.969438 1.057608 33 1 0 -0.343413 1.144281 1.131740 34 1 0 -1.718792 0.407360 1.993569 35 1 0 -0.125089 -2.073229 -1.666096 36 1 0 -1.773493 -2.650967 -1.336799 37 1 0 -0.383524 -3.455374 -0.583213 38 1 0 -1.026492 1.241700 -1.341716 39 1 0 -2.695106 0.039264 -2.559141 40 1 0 -5.980299 -1.248905 0.920508 41 1 0 -5.093694 -0.310241 -3.178593 42 1 0 -3.674679 1.985518 2.323004 43 1 0 3.095483 -1.143364 3.228639 44 1 0 -3.115078 4.364800 -1.054159 45 1 0 5.135339 -1.024964 2.246388 46 1 0 3.117390 -0.064812 -1.421908 47 1 0 7.289537 -0.391453 1.238433 48 1 0 5.290733 0.562902 -2.449465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531287 4.239656 6.295503 0.000000 5 N 4.975455 3.364454 6.045415 2.987524 0.000000 6 N 2.561247 5.341374 8.682215 3.078009 4.876970 7 N 5.885787 4.488819 6.301692 2.864230 1.349055 8 N 7.044972 4.506024 5.880887 4.817537 2.186429 9 N 9.345261 12.848210 15.736990 9.505804 11.253927 10 C 3.802583 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114854 6.351334 2.387160 3.818179 12 C 3.569767 2.876075 6.369549 2.406329 1.450887 13 C 4.990075 2.363666 4.129338 2.416664 2.826816 14 C 3.953255 4.138974 6.363681 2.815963 5.007962 15 C 1.744572 4.162244 7.820735 2.981309 4.308991 16 C 5.225165 1.351436 3.585376 3.725961 3.282197 17 C 6.219562 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260930 9.942679 4.323664 5.696708 19 C 6.536532 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144161 4.593082 21 C 5.820147 3.387930 5.775729 4.225242 1.341441 22 C 1.715290 6.012017 10.129729 5.047098 5.832917 23 C 7.480434 3.588236 1.340386 4.991881 4.852384 24 C 3.981069 7.642235 11.096851 5.128686 6.701274 25 C 7.009092 4.999083 6.173609 4.079904 2.086752 26 C 4.698521 8.732683 12.401772 6.498263 7.843722 27 C 4.972872 8.058147 11.025040 4.852098 6.793004 28 C 6.073786 10.007776 13.503492 7.428416 8.888539 29 C 6.290300 9.423045 12.245514 6.034549 7.973432 30 C 6.755978 10.316432 13.431508 7.228067 8.945064 31 C 8.189679 11.715354 14.696610 8.467163 10.206957 32 H 2.789428 2.388257 6.068827 3.304396 4.041812 33 H 3.266466 3.868690 7.410786 2.536625 2.078904 34 H 3.217335 2.282698 6.429240 3.350206 2.061176 35 H 4.400422 4.969113 6.902004 2.509082 5.191867 36 H 4.818661 3.953011 5.428982 3.121186 5.134179 37 H 3.891870 4.676216 7.063294 3.836923 5.915730 38 H 5.159587 4.537284 6.320088 0.973348 2.547328 39 H 6.418893 4.489447 4.494679 2.348217 3.909474 40 H 6.953987 2.580216 2.608357 5.832385 4.986592 41 H 8.325984 5.190396 2.590270 4.773604 5.423675 42 H 5.677658 2.969941 5.834073 4.872679 2.128590 43 H 2.451438 6.818927 11.089977 6.079190 6.630704 44 H 7.964962 5.998186 6.591705 4.683113 3.127517 45 H 4.424201 8.706097 12.639434 6.988213 8.073328 46 H 4.904726 7.434122 10.098591 3.923659 6.120937 47 H 6.774718 10.869679 14.500011 8.468449 9.801568 48 H 7.116438 9.900621 12.364507 6.202333 8.288851 6 7 8 9 10 6 N 0.000000 7 N 5.225367 0.000000 8 N 7.050155 2.253778 0.000000 9 N 7.614844 10.960617 13.052162 0.000000 10 C 3.212869 2.969905 4.411970 10.374922 0.000000 11 C 2.488272 4.469069 5.834428 10.046926 1.555573 12 C 3.591314 2.427730 3.601601 10.460358 1.547726 13 C 4.647683 3.294074 4.151067 11.797870 1.531821 14 C 2.992463 5.403115 6.896005 10.062943 2.546798 15 C 1.296329 4.946013 6.476565 8.869401 2.534453 16 C 5.514758 4.082657 4.243378 12.911668 2.561610 17 C 5.450045 3.619078 4.525504 12.160048 2.551310 18 C 1.380651 6.098848 7.853455 6.862628 4.405066 19 C 6.840150 4.972796 4.702723 14.201489 3.854650 20 C 6.787304 4.587937 4.959966 13.510326 3.842446 21 C 6.101799 2.198885 1.322839 12.518695 3.526182 22 C 2.315790 6.493419 7.948681 7.761831 4.760170 23 C 7.360923 5.157992 5.022166 14.445915 4.320777 24 C 2.460618 6.875495 8.792229 5.387743 5.526992 25 C 6.532722 1.321998 1.355526 12.113181 4.072702 26 C 3.739838 8.073464 9.903027 4.831535 6.815491 27 C 2.842033 6.699632 8.797307 4.832310 5.589226 28 C 4.878039 8.966012 10.884235 3.509087 7.921413 29 C 4.226327 7.747085 9.885341 3.508827 6.890281 30 C 5.071021 8.819114 10.875247 2.595990 7.952599 31 C 6.474973 9.978722 12.060614 1.158044 9.282784 32 H 3.328704 4.933722 5.913551 10.941293 2.140817 33 H 3.035373 2.721087 4.204860 9.489707 2.159667 34 H 3.997082 3.302526 3.914461 11.067873 2.200609 35 H 2.751841 5.337168 7.093659 9.272189 2.809908 36 H 4.032466 5.492056 6.787173 11.025299 2.769115 37 H 3.215183 6.409158 7.848757 10.085243 3.494348 38 H 3.798361 2.055042 4.152644 9.742044 1.936747 39 H 5.212519 3.576125 4.907192 11.446002 2.725016 40 H 7.583197 5.776622 5.184801 15.052153 4.715175 41 H 7.523300 5.202403 5.604476 13.909098 4.717944 42 H 6.401417 3.226317 2.155155 13.074506 3.916602 43 H 3.358685 7.324007 8.676296 7.724983 5.770631 44 H 7.265871 2.101910 2.150981 12.362343 4.910845 45 H 4.092478 8.464361 10.136031 5.635981 7.100372 46 H 2.469706 5.934426 8.094014 5.651556 4.806097 47 H 5.842805 9.922919 11.779001 3.488853 8.902500 48 H 4.861621 7.895596 10.096747 3.487798 7.224784 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059918 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840986 4.494033 17 C 3.548535 3.660882 1.395490 3.583315 4.888721 18 C 3.670965 4.424892 5.880404 4.269849 2.216357 19 C 4.441314 4.372701 2.449605 4.854387 5.829368 20 C 4.723045 4.816338 2.436794 4.643021 6.144893 21 C 4.797910 2.527950 3.431165 6.002968 5.393881 22 C 3.914111 4.506010 6.162180 4.777049 2.434731 23 C 5.056831 5.074229 2.788956 5.162046 6.512680 24 C 4.940031 5.572449 7.019645 5.312289 3.585314 25 C 5.598239 3.473840 4.010420 6.515942 6.180157 26 C 6.159273 6.717896 8.317087 6.569251 4.720260 27 C 5.225175 5.824396 7.024719 5.364591 4.127701 28 C 7.354376 7.857426 9.422433 7.643470 5.971429 29 C 6.588552 7.106106 8.298948 6.631611 5.513346 30 C 7.537471 8.025593 9.413565 7.669323 6.301404 31 C 8.921389 9.363557 10.722146 8.981324 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455205 4.189657 2.642384 34 H 2.721651 1.089879 2.897611 4.203669 3.033285 35 H 2.160537 4.172177 3.510127 1.090486 2.737818 36 H 2.170087 4.239849 2.691129 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722434 38 H 3.227511 2.449939 2.685973 3.766271 3.750233 39 H 3.735005 3.917206 2.133553 3.577349 4.908376 40 H 5.159447 5.044433 3.426071 5.646102 6.479836 41 H 5.604013 5.735711 3.423558 5.339393 6.999062 42 H 4.941997 2.860827 3.752119 6.229912 5.528646 43 H 4.948877 5.363721 7.158858 5.825774 3.494298 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334165 6.888059 8.583627 6.863336 4.839154 46 H 4.580789 5.215292 6.173516 4.622981 3.727910 47 H 8.291578 8.765488 10.410268 8.612252 6.866432 48 H 7.060292 7.543223 8.550214 6.972217 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767521 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402080 4.185368 6.869817 4.129203 4.805156 22 C 6.652101 7.247073 1.368373 8.007709 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910845 7.745804 1.475049 9.258112 9.116970 25 C 4.534243 4.153596 7.384473 5.130802 4.785965 26 C 9.125762 9.106613 2.508055 10.487247 10.473685 27 C 8.099207 7.516200 2.484381 9.395359 8.888532 28 C 10.321741 10.101009 3.778912 11.674638 11.479447 29 C 9.422696 8.687731 3.763801 10.700493 10.047364 30 C 10.454071 9.913445 4.266664 11.770859 11.286149 31 C 11.808069 11.139151 5.704593 13.109407 12.500484 32 H 2.765947 3.846528 4.315013 3.985864 4.811419 33 H 4.123114 4.471006 3.659663 5.449165 5.722611 34 H 2.942032 4.210159 4.680642 4.229904 5.209973 35 H 4.551615 3.774507 4.071402 5.567797 4.933593 36 H 3.381415 2.958687 5.335336 4.156484 3.803192 37 H 4.574514 4.589583 4.290069 5.532188 5.540492 38 H 3.962719 2.851587 4.917871 5.012655 4.165621 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335483 4.693737 7.094905 3.997509 5.204982 43 H 7.567643 8.282149 2.213683 8.914741 9.544901 44 H 5.408493 4.672900 8.125119 5.877461 5.188534 45 H 9.249205 9.498275 2.735441 10.614043 10.840227 46 H 7.330506 6.551093 2.673395 8.581735 7.912429 47 H 11.257776 11.134422 4.655195 12.619613 12.511547 48 H 9.761880 8.771611 4.633866 10.983994 10.096329 21 22 23 24 25 21 C 0.000000 22 C 6.837639 0.000000 23 C 4.756587 8.826067 0.000000 24 C 7.934343 2.536680 9.768363 0.000000 25 C 2.091511 7.702235 5.217838 8.162806 0.000000 26 C 9.018201 3.022595 11.072160 1.401365 9.328257 27 C 8.100001 3.766753 9.714104 1.400856 7.980365 28 C 10.094487 4.404392 12.174933 2.421961 10.202374 29 C 9.280782 4.948087 10.948937 2.422024 8.981765 30 C 10.212215 5.203034 12.118498 2.791753 10.044114 31 C 11.474546 6.616787 13.395524 4.229700 11.163050 32 H 4.769769 4.230506 4.838552 5.697217 5.924845 33 H 3.245749 3.817188 6.102059 4.692291 3.888669 34 H 2.642764 4.444636 5.188139 5.971807 4.134688 35 H 6.321313 4.869953 5.694294 4.863357 6.510836 36 H 5.984563 5.798471 4.302627 6.375289 6.461714 37 H 6.875157 4.677861 5.930692 5.330826 7.535784 38 H 3.770889 5.622236 5.057094 5.622976 3.251049 39 H 4.680602 7.217160 3.372270 7.354244 4.238200 40 H 4.581328 8.524385 2.163054 9.986772 5.829424 41 H 5.641963 9.388797 2.141532 9.781211 5.300242 42 H 1.081185 6.861772 4.882256 8.273521 3.152428 43 H 7.557385 1.079922 9.796674 2.941689 8.488260 44 H 3.135850 8.551612 5.751294 8.774895 1.080504 45 H 9.162833 2.726980 11.317247 2.161991 9.694802 46 H 7.454611 4.031062 8.803280 2.146684 7.218602 47 H 10.968962 5.068212 13.169586 3.406310 11.139163 48 H 9.609933 5.890334 11.100706 3.406705 9.085903 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152499 8.075689 7.531515 8.391743 33 H 5.792515 4.971303 6.891909 6.215606 7.072719 34 H 7.002697 6.439355 8.235053 7.760620 8.567915 35 H 6.183730 4.662313 7.124150 5.845656 6.978152 36 H 7.651030 6.349308 8.708656 7.584831 8.678707 37 H 6.461461 5.534615 7.555078 6.775347 7.690703 38 H 6.961901 5.267028 7.824653 6.356958 7.560521 39 H 8.745048 6.945523 9.631515 8.025124 9.310910 40 H 11.157693 10.230732 12.393452 11.562701 12.577948 41 H 11.162465 9.422369 12.094528 10.502163 11.793657 42 H 9.287618 8.600546 10.443526 9.836021 10.691571 43 H 2.916134 4.304236 4.246811 5.302416 5.276919 44 H 9.947058 8.448461 10.720359 9.340905 10.442166 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398338 3.329251 0.000000 34 H 9.946602 2.562208 1.782545 0.000000 35 H 8.226734 3.061651 4.269417 4.699613 0.000000 36 H 9.963268 2.502436 4.747918 4.521914 1.777485 37 H 9.003302 2.488118 4.909124 4.831507 1.774753 38 H 8.740984 4.038715 2.567893 3.507069 3.450581 39 H 10.467900 4.300910 4.513771 4.670745 3.444583 40 H 13.942989 4.520701 6.127515 4.696287 6.453954 41 H 12.943876 5.785606 6.577217 6.217409 5.484780 42 H 12.000601 4.678431 3.636498 2.534680 6.707156 43 H 6.618989 5.166603 4.632096 5.206475 5.932550 44 H 11.472987 6.864985 4.778286 5.186482 7.124796 45 H 4.587357 6.825837 5.997066 7.006753 6.639163 46 H 4.600729 5.592523 4.467683 5.939452 3.821915 47 H 2.674336 8.951077 7.786642 9.075148 8.138877 48 H 2.673181 8.067931 6.701242 8.300493 6.074042 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801171 0.000000 39 H 3.095293 4.632515 2.390031 0.000000 40 H 4.975785 6.201094 5.988403 4.955787 0.000000 41 H 4.460374 6.230053 4.724910 2.501819 4.297649 42 H 6.205293 6.991502 4.582175 5.346289 4.212406 43 H 6.842734 5.655006 6.600557 8.272118 9.365277 44 H 7.148477 8.296885 3.768107 4.599088 6.604732 45 H 7.950791 6.661185 7.482007 9.248869 11.196674 46 H 5.533189 4.945273 4.345707 5.923618 9.468735 47 H 9.688949 8.460607 8.858933 10.691126 13.301310 48 H 7.840298 7.199072 6.449435 8.003741 11.902753 41 42 43 44 45 41 H 0.000000 42 H 6.127943 0.000000 43 H 10.431171 7.513000 0.000000 44 H 5.503104 4.168857 9.340947 0.000000 45 H 11.600620 9.310493 2.267123 10.392909 0.000000 46 H 8.400481 8.022495 4.774028 7.655087 4.295394 47 H 13.147666 11.271216 4.702805 11.667644 2.461275 48 H 10.446547 10.255677 6.322288 9.330540 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728267633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000003155 -0.000002020 2 9 0.000000482 -0.000002416 -0.000000158 3 9 -0.000000318 0.000001277 0.000000609 4 8 -0.000000321 0.000001393 0.000000651 5 7 0.000000035 -0.000001132 0.000003155 6 7 0.000000058 -0.000000194 -0.000001507 7 7 -0.000000245 0.000000212 0.000003963 8 7 -0.000000042 -0.000001250 0.000005268 9 7 -0.000000527 0.000002757 -0.000001064 10 6 -0.000000012 -0.000000010 0.000000278 11 6 0.000000165 -0.000000399 -0.000001548 12 6 0.000000217 -0.000001387 0.000001461 13 6 -0.000000138 0.000000327 0.000000321 14 6 -0.000000033 0.000000983 -0.000002755 15 6 0.000000412 -0.000001079 -0.000001686 16 6 0.000000191 -0.000000893 0.000000140 17 6 -0.000000392 0.000001920 0.000000695 18 6 0.000000246 -0.000001107 -0.000001705 19 6 0.000000128 -0.000000603 0.000000240 20 6 -0.000000518 0.000002252 0.000000726 21 6 0.000000173 -0.000001990 0.000003844 22 6 0.000000694 -0.000002807 -0.000001863 23 6 -0.000000225 0.000000997 0.000000537 24 6 0.000000205 -0.000000322 -0.000001573 25 6 -0.000000427 0.000000131 0.000005307 26 6 0.000000438 -0.000001103 -0.000001969 27 6 -0.000000204 0.000001329 -0.000001148 28 6 0.000000127 -0.000000351 -0.000001853 29 6 -0.000000334 0.000002093 -0.000000885 30 6 -0.000000183 0.000001287 -0.000001335 31 6 -0.000000310 0.000002087 -0.000001218 32 1 0.000000412 -0.000001424 -0.000001920 33 1 0.000000181 -0.000001439 0.000001598 34 1 0.000000460 -0.000002585 0.000001020 35 1 -0.000000258 0.000002007 -0.000002388 36 1 -0.000000132 0.000001474 -0.000002703 37 1 0.000000110 0.000000660 -0.000004028 38 1 -0.000000437 0.000001546 0.000001877 39 1 -0.000000633 0.000002910 0.000000822 40 1 0.000000316 -0.000001598 0.000000058 41 1 -0.000000768 0.000003483 0.000000978 42 1 0.000000413 -0.000003135 0.000003439 43 1 0.000000891 -0.000003738 -0.000002054 44 1 -0.000000586 0.000001031 0.000006209 45 1 0.000000620 -0.000002373 -0.000002399 46 1 -0.000000351 0.000001944 -0.000000736 47 1 0.000000328 -0.000000981 -0.000002163 48 1 -0.000000660 0.000003370 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001706 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 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= -9.09D-13 DEPred=-3.63D-11 R= 2.51D-02 Trust test= 2.51D-02 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.02853436D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82663 0.17337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 -0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 -0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 -0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 -0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 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3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.270458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757813 -1.550683 2.613055 2 9 0 -3.555462 -0.924289 1.740451 3 9 0 -6.938794 -0.986722 -1.491145 4 8 0 -0.783504 0.306819 -1.221864 5 7 0 -2.203793 2.004651 0.784487 6 7 0 1.569207 -1.036956 0.238668 7 7 0 -1.994677 2.742606 -0.325307 8 7 0 -3.829739 3.466289 0.764808 9 7 0 8.696824 0.780382 -1.731153 10 6 0 -1.506665 -0.179494 -0.116712 11 6 0 -0.867565 -1.537864 0.290951 12 6 0 -1.387743 0.834065 1.046908 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783450 -2.491124 -0.903804 15 6 0 0.498721 -1.349535 0.899595 16 6 0 -3.934629 -0.764335 0.453195 17 6 0 -3.420325 -0.237589 -1.803043 18 6 0 2.669100 -0.932655 1.066651 19 6 0 -5.270063 -0.968434 0.152984 20 6 0 -4.752095 -0.433371 -2.158065 21 6 0 -3.306620 2.438581 1.412931 22 6 0 2.416192 -1.173723 2.389666 23 6 0 -5.651861 -0.795524 -1.168839 24 6 0 3.973886 -0.574162 0.479467 25 6 0 -2.993509 3.608021 -0.292586 26 6 0 5.158068 -0.666397 1.223126 27 6 0 4.034256 -0.131998 -0.848406 28 6 0 6.375322 -0.316869 0.660573 29 6 0 5.247067 0.218538 -1.422331 30 6 0 6.420961 0.127777 -0.666392 31 6 0 7.681622 0.489255 -1.256101 32 1 0 -1.519496 -1.969440 1.057608 33 1 0 -0.343412 1.144278 1.131740 34 1 0 -1.718792 0.407359 1.993568 35 1 0 -0.125089 -2.073232 -1.666095 36 1 0 -1.773494 -2.650969 -1.336800 37 1 0 -0.383526 -3.455377 -0.583213 38 1 0 -1.026491 1.241698 -1.341717 39 1 0 -2.695107 0.039264 -2.559141 40 1 0 -5.980300 -1.248904 0.920509 41 1 0 -5.093696 -0.310239 -3.178592 42 1 0 -3.674677 1.985519 2.323002 43 1 0 3.095483 -1.143371 3.228638 44 1 0 -3.115070 4.364802 -1.054159 45 1 0 5.135338 -1.024957 2.246390 46 1 0 3.117389 -0.064818 -1.421910 47 1 0 7.289535 -0.391443 1.238435 48 1 0 5.290732 0.562898 -2.449466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531289 4.239657 6.295503 0.000000 5 N 4.975457 3.364456 6.045415 2.987524 0.000000 6 N 2.561247 5.341374 8.682215 3.078008 4.876968 7 N 5.885788 4.488822 6.301695 2.864230 1.349055 8 N 7.044974 4.506028 5.880889 4.817537 2.186429 9 N 9.345261 12.848208 15.736989 9.505802 11.253921 10 C 3.802584 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114854 6.351334 2.387160 3.818180 12 C 3.569769 2.876076 6.369548 2.406330 1.450888 13 C 4.990076 2.363666 4.129338 2.416664 2.826817 14 C 3.953254 4.138974 6.363683 2.815963 5.007962 15 C 1.744572 4.162244 7.820736 2.981309 4.308990 16 C 5.225165 1.351436 3.585376 3.725961 3.282199 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260930 9.942679 4.323664 5.696706 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820149 3.387932 5.775729 4.225242 1.341441 22 C 1.715290 6.012017 10.129730 5.047100 5.832917 23 C 7.480435 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642235 11.096851 5.128686 6.701271 25 C 7.009094 4.999087 6.173612 4.079904 2.086752 26 C 4.698521 8.732682 12.401772 6.498262 7.843717 27 C 4.972872 8.058147 11.025040 4.852097 6.793001 28 C 6.073786 10.007775 13.503491 7.428415 8.888533 29 C 6.290300 9.423044 12.245513 6.034548 7.973428 30 C 6.755978 10.316431 13.431507 7.228065 8.945059 31 C 8.189679 11.715353 14.696609 8.467161 10.206951 32 H 2.789428 2.388257 6.068828 3.304396 4.041813 33 H 3.266467 3.868690 7.410786 2.536626 2.078904 34 H 3.217338 2.282698 6.429239 3.350206 2.061176 35 H 4.400420 4.969114 6.902007 2.509083 5.191868 36 H 4.818661 3.953012 5.428984 3.121185 5.134180 37 H 3.891868 4.676216 7.063295 3.836923 5.915731 38 H 5.159589 4.537285 6.320088 0.973348 2.547327 39 H 6.418894 4.489447 4.494679 2.348216 3.909473 40 H 6.953988 2.580216 2.608357 5.832385 4.986594 41 H 8.325985 5.190396 2.590270 4.773604 5.423674 42 H 5.677661 2.969944 5.834072 4.872679 2.128590 43 H 2.451438 6.818927 11.089978 6.079191 6.630705 44 H 7.964964 5.998190 6.591710 4.683114 3.127517 45 H 4.424201 8.706096 12.639434 6.988212 8.073322 46 H 4.904726 7.434122 10.098591 3.923659 6.120937 47 H 6.774718 10.869678 14.500011 8.468447 9.801561 48 H 7.116438 9.900620 12.364506 6.202332 8.288848 6 7 8 9 10 6 N 0.000000 7 N 5.225364 0.000000 8 N 7.050152 2.253778 0.000000 9 N 7.614844 10.960608 13.052153 0.000000 10 C 3.212868 2.969906 4.411971 10.374920 0.000000 11 C 2.488272 4.469070 5.834429 10.046926 1.555573 12 C 3.591312 2.427730 3.601601 10.460354 1.547726 13 C 4.647682 3.294076 4.151069 11.797868 1.531821 14 C 2.992464 5.403116 6.896007 10.062944 2.546799 15 C 1.296329 4.946013 6.476565 8.869401 2.534452 16 C 5.514758 4.082660 4.243382 12.911667 2.561610 17 C 5.450045 3.619080 4.525505 12.160046 2.551309 18 C 1.380651 6.098845 7.853453 6.862629 4.405066 19 C 6.840149 4.972799 4.702727 14.201488 3.854650 20 C 6.787304 4.587939 4.959967 13.510325 3.842446 21 C 6.101797 2.198885 1.322839 12.518688 3.526183 22 C 2.315790 6.493418 7.948681 7.761831 4.760171 23 C 7.360923 5.157994 5.022168 14.445914 4.320777 24 C 2.460619 6.875490 8.792225 5.387743 5.526991 25 C 6.532719 1.321998 1.355525 12.113171 4.072703 26 C 3.739839 8.073457 9.903021 4.831535 6.815490 27 C 2.842032 6.699629 8.797303 4.832310 5.589225 28 C 4.878040 8.966005 10.884228 3.509087 7.921411 29 C 4.226327 7.747080 9.885336 3.508827 6.890280 30 C 5.071021 8.819107 10.875240 2.595990 7.952598 31 C 6.474973 9.978714 12.060606 1.158044 9.282782 32 H 3.328704 4.933723 5.913552 10.941293 2.140817 33 H 3.035370 2.721087 4.204860 9.489702 2.159667 34 H 3.997081 3.302526 3.914461 11.067870 2.200609 35 H 2.751841 5.337169 7.093661 9.272189 2.809908 36 H 4.032466 5.492057 6.787175 11.025300 2.769115 37 H 3.215185 6.409159 7.848758 10.085246 3.494348 38 H 3.798359 2.055042 4.152644 9.742040 1.936747 39 H 5.212519 3.576126 4.907191 11.446000 2.725015 40 H 7.583197 5.776625 5.184805 15.052152 4.715175 41 H 7.523301 5.202405 5.604477 13.909097 4.717944 42 H 6.401416 3.226317 2.155155 13.074501 3.916602 43 H 3.358685 7.324007 8.676296 7.724984 5.770632 44 H 7.265868 2.101910 2.150981 12.362331 4.910846 45 H 4.092479 8.464353 10.136024 5.635981 7.100370 46 H 2.469705 5.934425 8.094013 5.651556 4.806097 47 H 5.842805 9.922910 11.778992 3.488853 8.902498 48 H 4.861620 7.895592 10.096743 3.487798 7.224783 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840987 4.494033 17 C 3.548536 3.660881 1.395490 3.583317 4.888721 18 C 3.670965 4.424891 5.880404 4.269849 2.216357 19 C 4.441314 4.372701 2.449605 4.854388 5.829369 20 C 4.723045 4.816338 2.436794 4.643023 6.144893 21 C 4.797910 2.527950 3.431165 6.002969 5.393881 22 C 3.914111 4.506011 6.162181 4.777049 2.434731 23 C 5.056831 5.074229 2.788956 5.162047 6.512681 24 C 4.940031 5.572446 7.019645 5.312289 3.585314 25 C 5.598240 3.473840 4.010422 6.515943 6.180156 26 C 6.159274 6.717892 8.317086 6.569253 4.720260 27 C 5.225174 5.824394 7.024718 5.364591 4.127700 28 C 7.354377 7.857422 9.422432 7.643472 5.971429 29 C 6.588551 7.106104 8.298947 6.631611 5.513346 30 C 7.537472 8.025590 9.413564 7.669324 6.301404 31 C 8.921389 9.363553 10.722144 8.981325 7.721544 32 H 1.095004 2.806619 2.643407 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033285 35 H 2.160537 4.172177 3.510129 1.090486 2.737818 36 H 2.170088 4.239849 2.691129 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750232 39 H 3.735006 3.917206 2.133553 3.577351 4.908376 40 H 5.159447 5.044433 3.426071 5.646103 6.479836 41 H 5.604014 5.735710 3.423558 5.339395 6.999063 42 H 4.941998 2.860827 3.752119 6.229912 5.528646 43 H 4.948877 5.363722 7.158859 5.825773 3.494298 44 H 6.457714 4.456933 4.797648 7.243120 7.037776 45 H 6.334166 6.888055 8.583626 6.863338 4.839155 46 H 4.580788 5.215292 6.173516 4.622979 3.727909 47 H 8.291579 8.765484 10.410267 8.612254 6.866433 48 H 7.060291 7.543222 8.550213 6.972217 6.151177 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767521 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402081 4.185368 6.869815 4.129204 4.805155 22 C 6.652101 7.247074 1.368373 8.007709 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910845 7.745804 1.475049 9.258112 9.116970 25 C 4.534247 4.153597 7.384470 5.130806 4.785968 26 C 9.125761 9.106612 2.508055 10.487246 10.473685 27 C 8.099207 7.516200 2.484381 9.395358 8.888532 28 C 10.321740 10.101009 3.778912 11.674638 11.479447 29 C 9.422695 8.687731 3.763801 10.700492 10.047364 30 C 10.454070 9.913444 4.266664 11.770858 11.286149 31 C 11.808068 11.139150 5.704594 13.109405 12.500483 32 H 2.765947 3.846528 4.315013 3.985864 4.811420 33 H 4.123114 4.471006 3.659661 5.449165 5.722611 34 H 2.942032 4.210158 4.680641 4.229903 5.209972 35 H 4.551616 3.774509 4.071401 5.567799 4.933596 36 H 3.381416 2.958688 5.335336 4.156485 3.803193 37 H 4.574514 4.589584 4.290070 5.532188 5.540494 38 H 3.962719 2.851587 4.917869 5.012655 4.165621 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335484 4.693736 7.094904 3.997509 5.204981 43 H 7.567644 8.282150 2.213683 8.914741 9.544902 44 H 5.408498 4.672902 8.125116 5.877466 5.188538 45 H 9.249204 9.498274 2.735441 10.614043 10.840227 46 H 7.330505 6.551093 2.673395 8.581734 7.912429 47 H 11.257775 11.134422 4.655195 12.619612 12.511547 48 H 9.761879 8.771610 4.633866 10.983993 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837640 0.000000 23 C 4.756588 8.826068 0.000000 24 C 7.934339 2.536680 9.768363 0.000000 25 C 2.091511 7.702234 5.217841 8.162801 0.000000 26 C 9.018195 3.022595 11.072160 1.401365 9.328249 27 C 8.099999 3.766754 9.714104 1.400856 7.980361 28 C 10.094481 4.404392 12.174933 2.421961 10.202366 29 C 9.280779 4.948088 10.948936 2.422024 8.981760 30 C 10.212210 5.203035 12.118497 2.791753 10.044106 31 C 11.474540 6.616787 13.395523 4.229700 11.163041 32 H 4.769770 4.230506 4.838552 5.697217 5.924847 33 H 3.245749 3.817188 6.102059 4.692288 3.888669 34 H 2.642764 4.444638 5.188138 5.971806 4.134688 35 H 6.321313 4.869951 5.694297 4.863357 6.510838 36 H 5.984564 5.798471 4.302629 6.375290 6.461716 37 H 6.875158 4.677860 5.930693 5.330828 7.535786 38 H 3.770888 5.622237 5.057094 5.622974 3.251049 39 H 4.680601 7.217161 3.372270 7.354243 4.238201 40 H 4.581330 8.524385 2.163054 9.986771 5.829428 41 H 5.641962 9.388798 2.141532 9.781211 5.300243 42 H 1.081185 6.861774 4.882255 8.273519 3.152428 43 H 7.557386 1.079922 9.796675 2.941689 8.488260 44 H 3.135850 8.551611 5.751298 8.774889 1.080504 45 H 9.162827 2.726979 11.317248 2.161991 9.694794 46 H 7.454611 4.031062 8.803279 2.146684 7.218601 47 H 10.968955 5.068211 13.169585 3.406310 11.139153 48 H 9.609930 5.890334 11.100705 3.406705 9.085898 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152499 8.075690 7.531515 8.391743 33 H 5.792511 4.971302 6.891904 6.215604 7.072715 34 H 7.002695 6.439355 8.235051 7.760619 8.567913 35 H 6.183731 4.662312 7.124151 5.845655 6.978153 36 H 7.651031 6.349307 8.708657 7.584830 8.678707 37 H 6.461465 5.534616 7.555082 6.775349 7.690706 38 H 6.961898 5.267026 7.824649 6.356956 7.560518 39 H 8.745047 6.945522 9.631514 8.025123 9.310909 40 H 11.157693 10.230731 12.393451 11.562700 12.577948 41 H 11.162465 9.422369 12.094527 10.502163 11.793656 42 H 9.287614 8.600544 10.443522 9.836019 10.691567 43 H 2.916134 4.304237 4.246811 5.302417 5.276919 44 H 9.947050 8.448456 10.720349 9.340899 10.442157 45 H 1.084505 3.404044 2.133955 3.875343 3.386136 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875442 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398334 3.329250 0.000000 34 H 9.946599 2.562208 1.782545 0.000000 35 H 8.226735 3.061651 4.269417 4.699613 0.000000 36 H 9.963269 2.502436 4.747917 4.521914 1.777485 37 H 9.003306 2.488118 4.909124 4.831507 1.774753 38 H 8.740980 4.038715 2.567894 3.507069 3.450581 39 H 10.467899 4.300910 4.513771 4.670743 3.444585 40 H 13.942988 4.520701 6.127515 4.696287 6.453955 41 H 12.943875 5.785607 6.577216 6.217408 5.484783 42 H 12.000596 4.678432 3.636498 2.534680 6.707156 43 H 6.618989 5.166603 4.632097 5.206477 5.932549 44 H 11.472977 6.864987 4.778286 5.186482 7.124798 45 H 4.587357 6.825838 5.997060 7.006750 6.639165 46 H 4.600729 5.592522 4.467683 5.939452 3.821913 47 H 2.674336 8.951077 7.786636 9.075145 8.138879 48 H 2.673181 8.067931 6.701240 8.300492 6.074040 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801171 0.000000 39 H 3.095293 4.632517 2.390031 0.000000 40 H 4.975786 6.201094 5.988404 4.955787 0.000000 41 H 4.460376 6.230055 4.724909 2.501819 4.297649 42 H 6.205294 6.991503 4.582175 5.346287 4.212407 43 H 6.842734 5.655005 6.600558 8.272119 9.365278 44 H 7.148479 8.296886 3.768107 4.599089 6.604737 45 H 7.950793 6.661190 7.482004 9.248868 11.196674 46 H 5.533187 4.945272 4.345706 5.923617 9.468734 47 H 9.688951 8.460612 8.858929 10.691125 13.301309 48 H 7.840297 7.199073 6.449433 8.003740 11.902752 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431172 7.513002 0.000000 44 H 5.503107 4.168857 9.340947 0.000000 45 H 11.600620 9.310489 2.267122 10.392900 0.000000 46 H 8.400481 8.022495 4.774029 7.655085 4.295394 47 H 13.147666 11.271210 4.702805 11.667633 2.461275 48 H 10.446546 10.255675 6.322289 9.330534 4.959485 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6727503572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3359 2815. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000774 -0.000003144 -0.000001983 2 9 0.000000504 -0.000002423 -0.000000172 3 9 -0.000000324 0.000001269 0.000000600 4 8 -0.000000298 0.000001444 0.000000678 5 7 0.000000055 -0.000001188 0.000003135 6 7 -0.000000008 -0.000000222 -0.000001525 7 7 -0.000000247 0.000000213 0.000003969 8 7 -0.000000061 -0.000001302 0.000005249 9 7 -0.000000545 0.000002715 -0.000001063 10 6 -0.000000091 0.000000008 0.000000260 11 6 0.000000189 -0.000000404 -0.000001540 12 6 0.000000210 -0.000001418 0.000001461 13 6 -0.000000137 0.000000343 0.000000377 14 6 -0.000000036 0.000001030 -0.000002734 15 6 0.000000475 -0.000001075 -0.000001735 16 6 0.000000210 -0.000000838 0.000000112 17 6 -0.000000376 0.000001914 0.000000712 18 6 0.000000240 -0.000001167 -0.000001698 19 6 0.000000129 -0.000000609 0.000000237 20 6 -0.000000504 0.000002260 0.000000707 21 6 0.000000183 -0.000001944 0.000003874 22 6 0.000000653 -0.000002762 -0.000001847 23 6 -0.000000231 0.000000969 0.000000567 24 6 0.000000212 -0.000000307 -0.000001559 25 6 -0.000000425 0.000000133 0.000005279 26 6 0.000000471 -0.000001130 -0.000001959 27 6 -0.000000194 0.000001383 -0.000001170 28 6 0.000000152 -0.000000359 -0.000001927 29 6 -0.000000317 0.000002120 -0.000000886 30 6 -0.000000209 0.000001261 -0.000001295 31 6 -0.000000302 0.000002122 -0.000001209 32 1 0.000000394 -0.000001430 -0.000001913 33 1 0.000000187 -0.000001428 0.000001586 34 1 0.000000464 -0.000002582 0.000001024 35 1 -0.000000260 0.000002002 -0.000002398 36 1 -0.000000135 0.000001474 -0.000002699 37 1 0.000000115 0.000000662 -0.000004029 38 1 -0.000000432 0.000001534 0.000001874 39 1 -0.000000653 0.000002908 0.000000810 40 1 0.000000313 -0.000001601 0.000000054 41 1 -0.000000767 0.000003480 0.000000972 42 1 0.000000422 -0.000003146 0.000003446 43 1 0.000000888 -0.000003729 -0.000002048 44 1 -0.000000592 0.000001025 0.000006209 45 1 0.000000616 -0.000002399 -0.000002401 46 1 -0.000000366 0.000001964 -0.000000730 47 1 0.000000320 -0.000001010 -0.000002169 48 1 -0.000000666 0.000003385 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000037 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= -5.46D-12 DEPred=-1.27D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.33538187D-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= 1.55663584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 -0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 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 0.000224 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.352811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757816 -1.550660 2.613063 2 9 0 -3.555464 -0.924274 1.740454 3 9 0 -6.938788 -0.986746 -1.491150 4 8 0 -0.783504 0.306822 -1.221863 5 7 0 -2.203802 2.004657 0.784480 6 7 0 1.569209 -1.036949 0.238672 7 7 0 -1.994696 2.742605 -0.325320 8 7 0 -3.829755 3.466288 0.764799 9 7 0 8.696832 0.780361 -1.731156 10 6 0 -1.506665 -0.179489 -0.116710 11 6 0 -0.867563 -1.537856 0.290959 12 6 0 -1.387747 0.834075 1.046906 13 6 0 -2.976275 -0.397513 -0.489788 14 6 0 -0.783448 -2.491121 -0.903791 15 6 0 0.498723 -1.349522 0.899602 16 6 0 -3.934629 -0.764331 0.453196 17 6 0 -3.420321 -0.237602 -1.803045 18 6 0 2.669102 -0.932646 1.066654 19 6 0 -5.270061 -0.968438 0.152983 20 6 0 -4.752089 -0.433392 -2.158069 21 6 0 -3.306628 2.438587 1.412927 22 6 0 2.416195 -1.173704 2.389671 23 6 0 -5.651857 -0.795540 -1.168842 24 6 0 3.973889 -0.574160 0.479468 25 6 0 -2.993530 3.608016 -0.292600 26 6 0 5.158079 -0.666460 1.223107 27 6 0 4.034252 -0.131937 -0.848386 28 6 0 6.375334 -0.316936 0.660553 29 6 0 5.247064 0.218595 -1.422312 30 6 0 6.420966 0.127769 -0.666392 31 6 0 7.681628 0.489240 -1.256103 32 1 0 -1.519493 -1.969428 1.057619 33 1 0 -0.343417 1.144294 1.131734 34 1 0 -1.718792 0.407373 1.993569 35 1 0 -0.125090 -2.073232 -1.666086 36 1 0 -1.773492 -2.650972 -1.336783 37 1 0 -0.383521 -3.455371 -0.583195 38 1 0 -1.026497 1.241699 -1.341723 39 1 0 -2.695103 0.039247 -2.559144 40 1 0 -5.980299 -1.248904 0.920509 41 1 0 -5.093688 -0.310270 -3.178598 42 1 0 -3.674678 1.985530 2.323003 43 1 0 3.095487 -1.143343 3.228642 44 1 0 -3.115098 4.364791 -1.054178 45 1 0 5.135353 -1.025070 2.246353 46 1 0 3.117379 -0.064708 -1.421875 47 1 0 7.289553 -0.391561 1.238398 48 1 0 5.290724 0.563001 -2.449431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445018 0.000000 3 F 8.740725 4.679108 0.000000 4 O 4.531287 4.239656 6.295503 0.000000 5 N 4.975457 3.364448 6.045418 2.987525 0.000000 6 N 2.561247 5.341377 8.682213 3.078009 4.876975 7 N 5.885791 4.488810 6.301688 2.864230 1.349055 8 N 7.044973 4.506015 5.880893 4.817540 2.186430 9 N 9.345259 12.848214 15.736991 9.505808 11.253939 10 C 3.802584 2.863798 5.661158 1.407417 2.463460 11 C 2.834464 3.114856 6.351331 2.387160 3.818179 12 C 3.569768 2.876074 6.369551 2.406329 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953254 4.138975 6.363674 2.815964 5.007962 15 C 1.744572 4.162247 7.820734 2.981308 4.308992 16 C 5.225167 1.351436 3.585376 3.725961 3.282195 17 C 6.219562 3.611948 3.610832 2.754446 3.633584 18 C 2.535022 6.260934 9.942678 4.323665 5.696716 19 C 6.536534 2.337062 2.342682 4.862683 4.317410 20 C 7.373672 4.107476 2.352155 4.144161 4.593087 21 C 5.820147 3.387923 5.775739 4.225245 1.341441 22 C 1.715290 6.012022 10.129730 5.047099 5.832922 23 C 7.480435 3.588236 1.340386 4.991881 4.852386 24 C 3.981069 7.642239 11.096850 5.128688 6.701283 25 C 7.009095 4.999073 6.173607 4.079906 2.086752 26 C 4.698521 8.732694 12.401772 6.498273 7.843758 27 C 4.972870 8.058144 11.025038 4.852089 6.792982 28 C 6.073786 10.007786 13.503493 7.428427 8.888573 29 C 6.290298 9.423042 12.245512 6.034543 7.973415 30 C 6.755976 10.316436 13.431508 7.228070 8.945075 31 C 8.189677 11.715358 14.696611 8.467167 10.206968 32 H 2.789428 2.388260 6.068825 3.304396 4.041810 33 H 3.266470 3.868690 7.410788 2.536623 2.078904 34 H 3.217336 2.282699 6.429245 3.350206 2.061176 35 H 4.400423 4.969113 6.901995 2.509083 5.191868 36 H 4.818660 3.953011 5.428974 3.121190 5.134180 37 H 3.891868 4.676219 7.063287 3.836923 5.915730 38 H 5.159590 4.537281 6.320086 0.973348 2.547330 39 H 6.418892 4.489447 4.494679 2.348218 3.909480 40 H 6.953990 2.580217 2.608357 5.832385 4.986591 41 H 8.325983 5.190395 2.590270 4.773605 5.423681 42 H 5.677656 2.969939 5.834090 4.872682 2.128590 43 H 2.451438 6.818932 11.089979 6.079189 6.630708 44 H 7.964966 5.998175 6.591699 4.683115 3.127517 45 H 4.424201 8.706112 12.639434 6.988228 8.073383 46 H 4.904723 7.434111 10.098587 3.923637 6.120886 47 H 6.774718 10.869693 14.500013 8.468464 9.801617 48 H 7.116436 9.900614 12.364505 6.202321 8.288816 6 7 8 9 10 6 N 0.000000 7 N 5.225374 0.000000 8 N 7.050160 2.253778 0.000000 9 N 7.614844 10.960636 13.052179 0.000000 10 C 3.212870 2.969903 4.411971 10.374926 0.000000 11 C 2.488272 4.469068 5.834428 10.046927 1.555573 12 C 3.591317 2.427730 3.601601 10.460365 1.547726 13 C 4.647683 3.294068 4.151069 11.797873 1.531821 14 C 2.992462 5.403113 6.896006 10.062944 2.546799 15 C 1.296329 4.946016 6.476567 8.869401 2.534453 16 C 5.514759 4.082649 4.243375 12.911672 2.561609 17 C 5.450043 3.619076 4.525512 12.160050 2.551309 18 C 1.380652 6.098858 7.853463 6.862628 4.405068 19 C 6.840150 4.972789 4.702722 14.201492 3.854650 20 C 6.787301 4.587934 4.959976 13.510327 3.842446 21 C 6.101803 2.198885 1.322839 12.518707 3.526184 22 C 2.315790 6.493427 7.948686 7.761829 4.760172 23 C 7.360921 5.157986 5.022171 14.445917 4.320777 24 C 2.460619 6.875509 8.792240 5.387743 5.526994 25 C 6.532728 1.321998 1.355526 12.113201 4.072702 26 C 3.739834 8.073508 9.903070 4.831535 6.815501 27 C 2.842038 6.699612 8.797283 4.832310 5.589219 28 C 4.878037 8.966055 10.884277 3.509086 7.921423 29 C 4.226331 7.747070 9.885322 3.508827 6.890277 30 C 5.071022 8.819130 10.875260 2.595990 7.952603 31 C 6.474973 9.978740 12.060630 1.158044 9.282788 32 H 3.328704 4.933719 5.913548 10.941294 2.140817 33 H 3.035378 2.721089 4.204860 9.489715 2.159667 34 H 3.997083 3.302526 3.914461 11.067877 2.200609 35 H 2.751842 5.337168 7.093661 9.272191 2.809907 36 H 4.032465 5.492054 6.787173 11.025301 2.769116 37 H 3.215180 6.409157 7.848757 10.085239 3.494348 38 H 3.798364 2.055043 4.152648 9.742054 1.936747 39 H 5.212516 3.576127 4.907203 11.446003 2.725016 40 H 7.583198 5.776613 5.184797 15.052156 4.715174 41 H 7.523296 5.202403 5.604489 13.909098 4.717944 42 H 6.401419 3.226317 2.155155 13.074514 3.916605 43 H 3.358685 7.324015 8.676300 7.724979 5.770632 44 H 7.265879 2.101910 2.150981 12.362368 4.910844 45 H 4.092470 8.464424 10.136097 5.635982 7.100386 46 H 2.469716 5.934370 8.093957 5.651557 4.806081 47 H 5.842801 9.922978 11.779062 3.488852 8.902514 48 H 4.861627 7.895560 10.096706 3.487799 7.224775 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521232 2.530150 0.000000 14 C 1.530757 3.902221 3.059916 0.000000 15 C 1.507532 2.889389 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840984 4.494034 17 C 3.548533 3.660884 1.395490 3.583309 4.888719 18 C 3.670965 4.424897 5.880405 4.269847 2.216356 19 C 4.441313 4.372702 2.449605 4.854383 5.829369 20 C 4.723041 4.816341 2.436794 4.643014 6.144890 21 C 4.797910 2.527950 3.431169 6.002969 5.393883 22 C 3.914111 4.506014 6.162182 4.777048 2.434731 23 C 5.056829 5.074231 2.788956 5.162039 6.512679 24 C 4.940031 5.572455 7.019647 5.312288 3.585314 25 C 5.598239 3.473840 4.010417 6.515942 6.180159 26 C 6.159268 6.717922 8.317094 6.569233 4.720256 27 C 5.225180 5.824378 7.024714 5.364611 4.127704 28 C 7.354373 7.857450 9.422439 7.643455 5.971426 29 C 6.588557 7.106093 8.298945 6.631628 5.513348 30 C 7.537472 8.025600 9.413567 7.669323 6.301403 31 C 8.921390 9.363563 10.722148 8.981325 7.721543 32 H 1.095004 2.806617 2.643406 2.158948 2.117180 33 H 2.859294 1.092729 3.455205 4.189658 2.642387 34 H 2.721651 1.089879 2.897614 4.203668 3.033285 35 H 2.160537 4.172177 3.510123 1.090486 2.737819 36 H 2.170087 4.239850 2.691127 1.092347 3.443567 37 H 2.162246 4.697345 4.010187 1.092017 2.722433 38 H 3.227512 2.449940 2.685971 3.766271 3.750234 39 H 3.735002 3.917209 2.133553 3.577343 4.908373 40 H 5.159447 5.044434 3.426071 5.646099 6.479837 41 H 5.604010 5.735714 3.423558 5.339385 6.999059 42 H 4.941998 2.860827 3.752127 6.229913 5.528646 43 H 4.948877 5.363724 7.158860 5.825774 3.494298 44 H 6.457713 4.456933 4.797640 7.243117 7.037780 45 H 6.334155 6.888100 8.583636 6.863302 4.839147 46 H 4.580800 5.215251 6.173505 4.623023 3.727916 47 H 8.291573 8.765523 10.410278 8.612228 6.866429 48 H 7.060300 7.543197 8.550208 6.972247 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634299 6.767520 0.000000 19 C 1.383896 2.789571 7.991645 0.000000 20 C 2.756169 1.392115 8.106921 2.428071 0.000000 21 C 3.402080 4.185378 6.869823 4.129207 4.805167 22 C 6.652104 7.247073 1.368373 8.007711 8.521402 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910848 7.745804 1.475049 9.258113 9.116968 25 C 4.534236 4.153598 7.384483 5.130796 4.785968 26 C 9.125769 9.106615 2.508054 10.487252 10.473686 27 C 8.099204 7.516196 2.484381 9.395356 8.888529 28 C 10.321748 10.101013 3.778911 11.674644 11.479448 29 C 9.422693 8.687728 3.763800 10.700491 10.047362 30 C 10.454074 9.913445 4.266663 11.770861 11.286149 31 C 11.808072 11.139152 5.704593 13.109409 12.500485 32 H 2.765947 3.846526 4.315012 3.985863 4.811417 33 H 4.123114 4.471007 3.659671 5.449166 5.722612 34 H 2.942035 4.210163 4.680645 4.229908 5.209978 35 H 4.551611 3.774498 4.071402 5.567792 4.933583 36 H 3.381412 2.958681 5.335335 4.156479 3.803184 37 H 4.574514 4.589578 4.290064 5.532185 5.540485 38 H 3.962716 2.851586 4.917876 5.012652 4.165619 39 H 3.355049 1.083638 6.547189 3.873173 2.148358 40 H 2.153592 3.872204 8.656414 1.082680 3.413385 41 H 3.839208 2.167391 8.869635 3.400548 1.083203 42 H 3.335490 4.693750 7.094908 3.997520 5.204998 43 H 7.567647 8.282149 2.213682 8.914744 9.544901 44 H 5.408484 4.672899 8.125131 5.877451 5.188533 45 H 9.249215 9.498278 2.735439 10.614050 10.840228 46 H 7.330496 6.551084 2.673395 8.581728 7.912423 47 H 11.257787 11.134428 4.655195 12.619620 12.511550 48 H 9.761874 8.771606 4.633866 10.983990 10.096325 21 22 23 24 25 21 C 0.000000 22 C 6.837643 0.000000 23 C 4.756596 8.826068 0.000000 24 C 7.934350 2.536679 9.768363 0.000000 25 C 2.091511 7.702243 5.217836 8.162819 0.000000 26 C 9.018237 3.022598 11.072162 1.401365 9.328303 27 C 8.099978 3.766749 9.714101 1.400857 7.980343 28 C 10.094521 4.404393 12.174936 2.421960 10.202420 29 C 9.280764 4.948083 10.948935 2.422023 8.981749 30 C 10.212224 5.203032 12.118498 2.791753 10.044131 31 C 11.474556 6.616785 13.395525 4.229699 11.163069 32 H 4.769768 4.230506 4.838550 5.697217 5.924842 33 H 3.245748 3.817195 6.102060 4.692299 3.888670 34 H 2.642763 4.444638 5.188144 5.971811 4.134688 35 H 6.321314 4.869953 5.694286 4.863358 6.510837 36 H 5.984565 5.798470 4.302620 6.375289 6.461713 37 H 6.875158 4.677857 5.930687 5.330821 7.535784 38 H 3.770893 5.622241 5.057092 5.622983 3.251052 39 H 4.680614 7.217159 3.372270 7.354242 4.238207 40 H 4.581329 8.524388 2.163054 9.986774 5.829416 41 H 5.641977 9.388795 2.141532 9.781208 5.300247 42 H 1.081185 6.861774 4.882271 8.273525 3.152428 43 H 7.557388 1.079922 9.796675 2.941686 8.488267 44 H 3.135850 8.551621 5.751288 8.774910 1.080504 45 H 9.162890 2.726986 11.317250 2.161991 9.694870 46 H 7.454559 4.031056 8.803274 2.146684 7.218544 47 H 10.969013 5.068214 13.169590 3.406310 11.139227 48 H 9.609895 5.890329 11.100703 3.406705 9.085863 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805518 6.152505 8.075685 7.531520 8.391743 33 H 5.792550 4.971280 6.891939 6.215589 7.072726 34 H 7.002719 6.439338 8.235073 7.760607 8.567918 35 H 6.183714 4.662337 7.124138 5.845676 6.978155 36 H 7.651013 6.349328 8.708642 7.584849 8.678708 37 H 6.461430 5.534642 7.555051 6.775369 7.690699 38 H 6.961924 5.267014 7.824676 6.356949 7.560530 39 H 8.745050 6.945518 9.631518 8.025121 9.310910 40 H 11.157699 10.230730 12.393458 11.562700 12.577951 41 H 11.162463 9.422366 12.094527 10.502161 11.793656 42 H 9.287649 8.600523 10.443555 9.836002 10.691576 43 H 2.916140 4.304228 4.246813 5.302408 5.276914 44 H 9.947109 8.448440 10.720410 9.340890 10.442186 45 H 1.084505 3.404045 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398346 3.329251 0.000000 34 H 9.946605 2.562206 1.782545 0.000000 35 H 8.226737 3.061651 4.269419 4.699612 0.000000 36 H 9.963270 2.502435 4.747919 4.521914 1.777485 37 H 9.003299 2.488119 4.909126 4.831506 1.774753 38 H 8.740994 4.038715 2.567893 3.507070 3.450581 39 H 10.467901 4.300907 4.513772 4.670749 3.444573 40 H 13.942992 4.520701 6.127516 4.696291 6.453949 41 H 12.943875 5.785603 6.577218 6.217415 5.484769 42 H 12.000608 4.678430 3.636496 2.534680 6.707158 43 H 6.618984 5.166604 4.632102 5.206477 5.932552 44 H 11.473011 6.864982 4.778288 5.186482 7.124796 45 H 4.587358 6.825825 5.997119 7.006789 6.639133 46 H 4.600729 5.592533 4.467629 5.939416 3.821964 47 H 2.674336 8.951069 7.786685 9.075178 8.138856 48 H 2.673181 8.067940 6.701208 8.300468 6.074075 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801171 0.000000 39 H 3.095288 4.632509 2.390031 0.000000 40 H 4.975779 6.201093 5.988401 4.955787 0.000000 41 H 4.460366 6.230044 4.724908 2.501819 4.297649 42 H 6.205296 6.991503 4.582179 5.346303 4.212415 43 H 6.842734 5.655004 6.600561 8.272116 9.365282 44 H 7.148475 8.296884 3.768109 4.599092 6.604721 45 H 7.950759 6.661132 7.482040 9.248871 11.196682 46 H 5.533229 4.945329 4.345668 5.923608 9.468728 47 H 9.688926 8.460567 8.858965 10.691131 13.301318 48 H 7.840329 7.199111 6.449413 8.003735 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127961 0.000000 43 H 10.431170 7.513000 0.000000 44 H 5.503106 4.168857 9.340956 0.000000 45 H 11.600617 9.310545 2.267142 10.392981 0.000000 46 H 8.400476 8.022446 4.774016 7.655027 4.295394 47 H 13.147666 11.271260 4.702812 11.667715 2.461277 48 H 10.446544 10.255640 6.322277 9.330498 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894085 0.0617400 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6725691748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 0.000001 -0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 727. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003105 -0.000002088 2 9 0.000000498 -0.000002425 -0.000000106 3 9 -0.000000293 0.000001304 0.000000639 4 8 -0.000000330 0.000001387 0.000000620 5 7 -0.000000188 -0.000001093 0.000003001 6 7 0.000000347 -0.000000112 -0.000001461 7 7 -0.000000003 0.000000442 0.000003979 8 7 0.000000095 -0.000001117 0.000005442 9 7 -0.000000487 0.000002803 -0.000001095 10 6 0.000000098 0.000000001 0.000000289 11 6 0.000000144 -0.000000322 -0.000001532 12 6 0.000000232 -0.000001398 0.000001418 13 6 -0.000000120 0.000000386 0.000000218 14 6 -0.000000020 0.000000936 -0.000002787 15 6 0.000000164 -0.000001210 -0.000001538 16 6 0.000000101 -0.000000894 0.000000262 17 6 -0.000000471 0.000001920 0.000000603 18 6 0.000000405 -0.000000971 -0.000001731 19 6 0.000000059 -0.000000603 0.000000174 20 6 -0.000000558 0.000002229 0.000000804 21 6 0.000000090 -0.000002126 0.000003947 22 6 0.000000788 -0.000002898 -0.000002011 23 6 -0.000000154 0.000000984 0.000000457 24 6 0.000000089 -0.000000336 -0.000001612 25 6 -0.000000522 -0.000000212 0.000005144 26 6 0.000000252 -0.000001111 -0.000002048 27 6 -0.000000214 0.000001252 -0.000000962 28 6 0.000000115 -0.000000380 -0.000001727 29 6 -0.000000398 0.000002063 -0.000000873 30 6 -0.000000132 0.000001345 -0.000001461 31 6 -0.000000335 0.000002041 -0.000001184 32 1 0.000000412 -0.000001444 -0.000001889 33 1 0.000000234 -0.000001456 0.000001622 34 1 0.000000429 -0.000002599 0.000001008 35 1 -0.000000251 0.000002016 -0.000002387 36 1 -0.000000120 0.000001475 -0.000002697 37 1 0.000000109 0.000000668 -0.000004027 38 1 -0.000000440 0.000001550 0.000001900 39 1 -0.000000603 0.000002921 0.000000861 40 1 0.000000331 -0.000001596 0.000000073 41 1 -0.000000754 0.000003489 0.000001008 42 1 0.000000385 -0.000003107 0.000003418 43 1 0.000000882 -0.000003741 -0.000002064 44 1 -0.000000571 0.000001037 0.000006228 45 1 0.000000649 -0.000002344 -0.000002396 46 1 -0.000000310 0.000001940 -0.000000751 47 1 0.000000365 -0.000000959 -0.000002150 48 1 -0.000000646 0.000003373 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000052 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= 4.18D-11 DEPred=-1.35D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.11219385D-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: 0.37856 0.62144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 -0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18058 0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 0.00000 2.09234 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A49 2.11466 -0.00000 -0.00000 0.00000 -0.00000 2.11466 A50 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 -0.00000 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D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D82 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D86 -3.12663 -0.00000 -0.00000 0.00000 -0.00000 -3.12663 D87 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95703 -0.00000 -0.00004 0.00000 -0.00004 -2.95706 D90 0.18463 -0.00000 -0.00004 0.00000 -0.00003 0.18460 D91 0.19273 -0.00000 -0.00004 0.00000 -0.00004 0.19269 D92 -2.94879 -0.00000 -0.00004 0.00000 -0.00004 -2.94883 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D99 -0.00205 -0.00000 -0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 0.00000 -0.00000 -0.00000 -0.00000 0.02110 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D105 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12435 0.00000 0.00000 0.00000 0.00000 3.12436 D112 -0.01068 0.00000 0.00000 0.00000 0.00000 -0.01068 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 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 0.000020 0.000004 NO Predicted change in Energy=-2.089468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550675 2.613058 2 9 0 -3.555462 -0.924284 1.740452 3 9 0 -6.938792 -0.986729 -1.491146 4 8 0 -0.783503 0.306820 -1.221863 5 7 0 -2.203797 2.004653 0.784484 6 7 0 1.569208 -1.036953 0.238670 7 7 0 -1.994683 2.742606 -0.325311 8 7 0 -3.829748 3.466285 0.764800 9 7 0 8.696827 0.780374 -1.731155 10 6 0 -1.506664 -0.179492 -0.116711 11 6 0 -0.867564 -1.537860 0.290955 12 6 0 -1.387744 0.834069 1.046908 13 6 0 -2.976275 -0.397512 -0.489788 14 6 0 -0.783449 -2.491123 -0.903798 15 6 0 0.498723 -1.349530 0.899598 16 6 0 -3.934629 -0.764333 0.453196 17 6 0 -3.420323 -0.237593 -1.803043 18 6 0 2.669101 -0.932652 1.066652 19 6 0 -5.270062 -0.968435 0.152984 20 6 0 -4.752092 -0.433377 -2.158066 21 6 0 -3.306626 2.438580 1.412927 22 6 0 2.416194 -1.173717 2.389668 23 6 0 -5.651859 -0.795529 -1.168840 24 6 0 3.973888 -0.574162 0.479467 25 6 0 -2.993518 3.608017 -0.292593 26 6 0 5.158073 -0.666423 1.223118 27 6 0 4.034255 -0.131974 -0.848398 28 6 0 6.375327 -0.316897 0.660564 29 6 0 5.247066 0.218561 -1.422324 30 6 0 6.420963 0.127774 -0.666392 31 6 0 7.681624 0.489250 -1.256102 32 1 0 -1.519494 -1.969434 1.057614 33 1 0 -0.343414 1.144285 1.131738 34 1 0 -1.718792 0.407365 1.993569 35 1 0 -0.125089 -2.073232 -1.666091 36 1 0 -1.773493 -2.650970 -1.336792 37 1 0 -0.383524 -3.455375 -0.583204 38 1 0 -1.026493 1.241699 -1.341718 39 1 0 -2.695105 0.039259 -2.559141 40 1 0 -5.980299 -1.248903 0.920509 41 1 0 -5.093692 -0.310248 -3.178594 42 1 0 -3.674682 1.985520 2.322999 43 1 0 3.095486 -1.143362 3.228639 44 1 0 -3.115082 4.364796 -1.054169 45 1 0 5.135345 -1.025003 2.246375 46 1 0 3.117385 -0.064773 -1.421895 47 1 0 7.289543 -0.391491 1.238420 48 1 0 5.290728 0.562941 -2.449452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531288 4.239656 6.295503 0.000000 5 N 4.975458 3.364453 6.045415 2.987524 0.000000 6 N 2.561247 5.341375 8.682214 3.078008 4.876970 7 N 5.885790 4.488818 6.301692 2.864230 1.349055 8 N 7.044976 4.506020 5.880882 4.817536 2.186429 9 N 9.345260 12.848210 15.736990 9.505803 11.253928 10 C 3.802585 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114854 6.351333 2.387160 3.818179 12 C 3.569770 2.876075 6.369549 2.406330 1.450887 13 C 4.990077 2.363666 4.129338 2.416664 2.826816 14 C 3.953253 4.138973 6.363680 2.815964 5.007962 15 C 1.744572 4.162245 7.820735 2.981308 4.308991 16 C 5.225167 1.351436 3.585376 3.725961 3.282197 17 C 6.219563 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260931 9.942679 4.323664 5.696711 19 C 6.536533 2.337062 2.342682 4.862683 4.317410 20 C 7.373673 4.107476 2.352155 4.144160 4.593082 21 C 5.820151 3.387926 5.775726 4.225241 1.341441 22 C 1.715290 6.012019 10.129731 5.047099 5.832921 23 C 7.480436 3.588236 1.340386 4.991881 4.852384 24 C 3.981069 7.642236 11.096851 5.128686 6.701276 25 C 7.009095 4.999080 6.173605 4.079903 2.086752 26 C 4.698521 8.732687 12.401772 6.498266 7.843734 27 C 4.972871 8.058145 11.025039 4.852093 6.792994 28 C 6.073786 10.007779 13.503492 7.428419 8.888550 29 C 6.290300 9.423043 12.245513 6.034545 7.973423 30 C 6.755977 10.316433 13.431507 7.228066 8.945066 31 C 8.189678 11.715354 14.696609 8.467162 10.206958 32 H 2.789427 2.388257 6.068828 3.304396 4.041811 33 H 3.266470 3.868690 7.410786 2.536625 2.078904 34 H 3.217339 2.282699 6.429241 3.350206 2.061176 35 H 4.400421 4.969112 6.902002 2.509083 5.191868 36 H 4.818660 3.953010 5.428980 3.121187 5.134179 37 H 3.891867 4.676216 7.063292 3.836923 5.915730 38 H 5.159589 4.537284 6.320087 0.973348 2.547328 39 H 6.418894 4.489447 4.494679 2.348217 3.909474 40 H 6.953989 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423675 42 H 5.677661 2.969938 5.834070 4.872678 2.128590 43 H 2.451438 6.818930 11.089979 6.079191 6.630708 44 H 7.964966 5.998183 6.591701 4.683113 3.127517 45 H 4.424201 8.706103 12.639434 6.988218 8.073347 46 H 4.904725 7.434117 10.098589 3.923650 6.120916 47 H 6.774718 10.869684 14.500012 8.468453 9.801584 48 H 7.116437 9.900617 12.364505 6.202327 8.288835 6 7 8 9 10 6 N 0.000000 7 N 5.225367 0.000000 8 N 7.050155 2.253778 0.000000 9 N 7.614844 10.960618 13.052165 0.000000 10 C 3.212868 2.969905 4.411969 10.374922 0.000000 11 C 2.488272 4.469069 5.834427 10.046926 1.555573 12 C 3.591314 2.427730 3.601601 10.460358 1.547726 13 C 4.647682 3.294073 4.151064 11.797870 1.531821 14 C 2.992463 5.403115 6.896003 10.062944 2.546799 15 C 1.296329 4.946014 6.476566 8.869401 2.534453 16 C 5.514758 4.082657 4.243374 12.911669 2.561610 17 C 5.450044 3.619078 4.525501 12.160047 2.551310 18 C 1.380651 6.098850 7.853458 6.862628 4.405067 19 C 6.840149 4.972796 4.702718 14.201489 3.854650 20 C 6.787303 4.587937 4.959962 13.510325 3.842446 21 C 6.101800 2.198885 1.322839 12.518697 3.526181 22 C 2.315790 6.493423 7.948686 7.761830 4.760172 23 C 7.360922 5.157991 5.022161 14.445915 4.320777 24 C 2.460619 6.875497 8.792233 5.387743 5.526992 25 C 6.532722 1.321998 1.355526 12.113183 4.072701 26 C 3.739837 8.073477 9.903043 4.831535 6.815494 27 C 2.842035 6.699621 8.797296 4.832310 5.589222 28 C 4.878038 8.966024 10.884250 3.509086 7.921416 29 C 4.226329 7.747075 9.885331 3.508827 6.890278 30 C 5.071021 8.819115 10.875250 2.595990 7.952600 31 C 6.474973 9.978724 12.060617 1.158044 9.282784 32 H 3.328704 4.933722 5.913548 10.941294 2.140817 33 H 3.035373 2.721087 4.204861 9.489707 2.159667 34 H 3.997082 3.302525 3.914461 11.067873 2.200609 35 H 2.751842 5.337169 7.093658 9.272191 2.809908 36 H 4.032466 5.492056 6.787170 11.025301 2.769115 37 H 3.215184 6.409158 7.848754 10.085244 3.494348 38 H 3.798360 2.055043 4.152643 9.742044 1.936747 39 H 5.212518 3.576125 4.907189 11.446001 2.725016 40 H 7.583197 5.776621 5.184796 15.052153 4.715175 41 H 7.523299 5.202403 5.604472 13.909097 4.717944 42 H 6.401417 3.226317 2.155155 13.074509 3.916600 43 H 3.358685 7.324011 8.676302 7.724982 5.770633 44 H 7.265872 2.101910 2.150981 12.362346 4.910844 45 H 4.092475 8.464381 10.136056 5.635981 7.100377 46 H 2.469710 5.934402 8.093990 5.651556 4.806090 47 H 5.842803 9.922937 11.779023 3.488852 8.902504 48 H 4.861623 7.895577 10.096728 3.487798 7.224779 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059917 0.000000 15 C 1.507532 2.889388 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840985 4.494033 17 C 3.548535 3.660882 1.395490 3.583314 4.888721 18 C 3.670965 4.424894 5.880404 4.269849 2.216357 19 C 4.441314 4.372701 2.449605 4.854385 5.829369 20 C 4.723044 4.816339 2.436794 4.643020 6.144893 21 C 4.797908 2.527950 3.431162 6.002966 5.393882 22 C 3.914111 4.506013 6.162182 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162044 6.512680 24 C 4.940031 5.572450 7.019645 5.312289 3.585314 25 C 5.598238 3.473840 4.010417 6.515941 6.180157 26 C 6.159272 6.717905 8.317089 6.569245 4.720259 27 C 5.225177 5.824388 7.024716 5.364599 4.127702 28 C 7.354375 7.857433 9.422435 7.643465 5.971428 29 C 6.588553 7.106100 8.298946 6.631618 5.513347 30 C 7.537472 8.025594 9.413565 7.669324 6.301404 31 C 8.921389 9.363557 10.722146 8.981325 7.721544 32 H 1.095004 2.806618 2.643407 2.158948 2.117180 33 H 2.859293 1.092729 3.455205 4.189657 2.642385 34 H 2.721651 1.089879 2.897611 4.203668 3.033285 35 H 2.160537 4.172177 3.510126 1.090486 2.737818 36 H 2.170088 4.239849 2.691128 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722434 38 H 3.227511 2.449939 2.685973 3.766271 3.750233 39 H 3.735005 3.917207 2.133553 3.577349 4.908376 40 H 5.159447 5.044433 3.426071 5.646101 6.479836 41 H 5.604013 5.735711 3.423558 5.339392 6.999062 42 H 4.941996 2.860827 3.752117 6.229909 5.528646 43 H 4.948877 5.363724 7.158860 5.825773 3.494298 44 H 6.457712 4.456933 4.797642 7.243117 7.037777 45 H 6.334162 6.888074 8.583630 6.863324 4.839152 46 H 4.580793 5.215276 6.173511 4.622997 3.727912 47 H 8.291576 8.765499 10.410271 8.612244 6.866431 48 H 7.060295 7.543211 8.550210 6.972229 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634298 6.767521 0.000000 19 C 1.383895 2.789571 7.991644 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402077 4.185366 6.869820 4.129200 4.805154 22 C 6.652102 7.247074 1.368373 8.007710 8.521403 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910846 7.745804 1.475049 9.258112 9.116969 25 C 4.534240 4.153593 7.384476 5.130799 4.785963 26 C 9.125765 9.106613 2.508055 10.487249 10.473685 27 C 8.099205 7.516198 2.484381 9.395357 8.888530 28 C 10.321743 10.101010 3.778912 11.674640 11.479447 29 C 9.422694 8.687729 3.763801 10.700491 10.047363 30 C 10.454072 9.913444 4.266663 11.770859 11.286149 31 C 11.808069 11.139150 5.704593 13.109407 12.500484 32 H 2.765947 3.846528 4.315012 3.985864 4.811419 33 H 4.123114 4.471006 3.659665 5.449166 5.722611 34 H 2.942033 4.210159 4.680643 4.229905 5.209974 35 H 4.551613 3.774505 4.071402 5.567796 4.933591 36 H 3.381414 2.958686 5.335336 4.156482 3.803191 37 H 4.574513 4.589583 4.290068 5.532187 5.540491 38 H 3.962718 2.851587 4.917872 5.012654 4.165621 39 H 3.355049 1.083638 6.547190 3.873173 2.148358 40 H 2.153592 3.872204 8.656413 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400548 1.083203 42 H 3.335480 4.693735 7.094908 3.997506 5.204980 43 H 7.567645 8.282150 2.213682 8.914743 9.544902 44 H 5.408491 4.672897 8.125122 5.877457 5.188531 45 H 9.249208 9.498276 2.735440 10.614046 10.840228 46 H 7.330501 6.551089 2.673395 8.581731 7.912426 47 H 11.257780 11.134424 4.655195 12.619615 12.511548 48 H 9.761876 8.771608 4.633866 10.983991 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756585 8.826068 0.000000 24 C 7.934345 2.536680 9.768363 0.000000 25 C 2.091511 7.702240 5.217835 8.162809 0.000000 26 C 9.018214 3.022596 11.072161 1.401365 9.328272 27 C 8.099991 3.766752 9.714102 1.400857 7.980354 28 C 10.094499 4.404393 12.174934 2.421961 10.202388 29 C 9.280774 4.948086 10.948935 2.422024 8.981755 30 C 10.212217 5.203034 12.118497 2.791753 10.044117 31 C 11.474548 6.616786 13.395523 4.229699 11.163052 32 H 4.769767 4.230506 4.838552 5.697217 5.924843 33 H 3.245750 3.817192 6.102059 4.692293 3.888669 34 H 2.642764 4.444639 5.188140 5.971808 4.134688 35 H 6.321311 4.869952 5.694292 4.863357 6.510835 36 H 5.984561 5.798470 4.302626 6.375289 6.461712 37 H 6.875156 4.677858 5.930691 5.330825 7.535783 38 H 3.770889 5.622239 5.057094 5.622977 3.251049 39 H 4.680601 7.217160 3.372270 7.354243 4.238198 40 H 4.581325 8.524387 2.163054 9.986772 5.829421 41 H 5.641961 9.388797 2.141532 9.781210 5.300239 42 H 1.081185 6.861777 4.882253 8.273524 3.152428 43 H 7.557391 1.079922 9.796675 2.941688 8.488266 44 H 3.135850 8.551617 5.751290 8.774898 1.080504 45 H 9.162855 2.726982 11.317249 2.161991 9.694826 46 H 7.454590 4.031060 8.803277 2.146684 7.218577 47 H 10.968981 5.068212 13.169587 3.406310 11.139184 48 H 9.609916 5.890332 11.100704 3.406705 9.085883 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805522 6.152501 8.075688 7.531517 8.391743 33 H 5.792527 4.971293 6.891918 6.215598 7.072720 34 H 7.002705 6.439348 8.235060 7.760614 8.567915 35 H 6.183724 4.662323 7.124146 5.845664 6.978154 36 H 7.651024 6.349316 8.708651 7.584838 8.678708 37 H 6.461451 5.534627 7.555070 6.775357 7.690704 38 H 6.961908 5.267020 7.824659 6.356952 7.560522 39 H 8.745048 6.945520 9.631516 8.025122 9.310909 40 H 11.157696 10.230730 12.393454 11.562700 12.577949 41 H 11.162464 9.422368 12.094527 10.502162 11.793656 42 H 9.287631 8.600537 10.443538 9.836013 10.691573 43 H 2.916137 4.304233 4.246812 5.302413 5.276917 44 H 9.947074 8.448449 10.720374 9.340895 10.442169 45 H 1.084505 3.404045 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398339 3.329250 0.000000 34 H 9.946602 2.562207 1.782545 0.000000 35 H 8.226736 3.061651 4.269418 4.699613 0.000000 36 H 9.963270 2.502435 4.747918 4.521914 1.777485 37 H 9.003304 2.488118 4.909125 4.831506 1.774753 38 H 8.740984 4.038715 2.567893 3.507069 3.450582 39 H 10.467899 4.300910 4.513771 4.670745 3.444581 40 H 13.942990 4.520701 6.127515 4.696288 6.453952 41 H 12.943875 5.785606 6.577217 6.217410 5.484778 42 H 12.000604 4.678428 3.636499 2.534680 6.707154 43 H 6.618988 5.166603 4.632100 5.206479 5.932550 44 H 11.472990 6.864983 4.778287 5.186482 7.124796 45 H 4.587357 6.825833 5.997085 7.006766 6.639152 46 H 4.600729 5.592526 4.467661 5.939438 3.821934 47 H 2.674336 8.951074 7.786656 9.075159 8.138870 48 H 2.673181 8.067934 6.701227 8.300482 6.074055 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963698 4.801172 0.000000 39 H 3.095293 4.632515 2.390031 0.000000 40 H 4.975782 6.201093 5.988403 4.955787 0.000000 41 H 4.460374 6.230052 4.724909 2.501819 4.297649 42 H 6.205290 6.991500 4.582175 5.346288 4.212403 43 H 6.842733 5.655004 6.600560 8.272118 9.365280 44 H 7.148475 8.296884 3.768106 4.599085 6.604728 45 H 7.950780 6.661167 7.482018 9.248869 11.196677 46 H 5.533204 4.945295 4.345690 5.923613 9.468732 47 H 9.688941 8.460594 8.858942 10.691127 13.301312 48 H 7.840310 7.199089 6.449424 8.003737 11.902750 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.431172 7.513006 0.000000 44 H 5.503101 4.168857 9.340953 0.000000 45 H 11.600619 9.310515 2.267130 10.392934 0.000000 46 H 8.400479 8.022475 4.774024 7.655061 4.295394 47 H 13.147666 11.271234 4.702807 11.667667 2.461276 48 H 10.446545 10.255662 6.322284 9.330518 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894084 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728433077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2308 2046. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000739 -0.000003160 -0.000001950 2 9 0.000000489 -0.000002414 -0.000000119 3 9 -0.000000290 0.000001278 0.000000614 4 8 -0.000000324 0.000001391 0.000000667 5 7 0.000000005 -0.000001148 0.000003140 6 7 0.000000281 -0.000000180 -0.000001519 7 7 -0.000000257 0.000000201 0.000003893 8 7 -0.000000014 -0.000001256 0.000005299 9 7 -0.000000522 0.000002748 -0.000001065 10 6 0.000000017 -0.000000017 0.000000250 11 6 0.000000128 -0.000000421 -0.000001582 12 6 0.000000210 -0.000001397 0.000001460 13 6 -0.000000109 0.000000352 0.000000350 14 6 -0.000000043 0.000000998 -0.000002757 15 6 0.000000280 -0.000001089 -0.000001647 16 6 0.000000157 -0.000000886 0.000000121 17 6 -0.000000433 0.000001925 0.000000655 18 6 0.000000324 -0.000001106 -0.000001685 19 6 0.000000105 -0.000000599 0.000000220 20 6 -0.000000498 0.000002251 0.000000749 21 6 0.000000144 -0.000001964 0.000003890 22 6 0.000000715 -0.000002761 -0.000002010 23 6 -0.000000237 0.000000984 0.000000541 24 6 0.000000142 -0.000000319 -0.000001584 25 6 -0.000000412 0.000000130 0.000005305 26 6 0.000000268 -0.000001147 -0.000002036 27 6 -0.000000217 0.000001311 -0.000000967 28 6 0.000000162 -0.000000456 -0.000001638 29 6 -0.000000598 0.000002145 -0.000001001 30 6 -0.000000321 0.000001240 -0.000001250 31 6 0.000000014 0.000002190 -0.000001371 32 1 0.000000414 -0.000001427 -0.000001920 33 1 0.000000203 -0.000001432 0.000001598 34 1 0.000000452 -0.000002598 0.000001032 35 1 -0.000000250 0.000002013 -0.000002395 36 1 -0.000000128 0.000001478 -0.000002696 37 1 0.000000116 0.000000659 -0.000004020 38 1 -0.000000436 0.000001554 0.000001878 39 1 -0.000000627 0.000002900 0.000000824 40 1 0.000000324 -0.000001594 0.000000056 41 1 -0.000000765 0.000003474 0.000000983 42 1 0.000000426 -0.000003129 0.000003433 43 1 0.000000868 -0.000003736 -0.000002067 44 1 -0.000000583 0.000001024 0.000006207 45 1 0.000000649 -0.000002409 -0.000002438 46 1 -0.000000322 0.000001992 -0.000000727 47 1 0.000000378 -0.000001017 -0.000002196 48 1 -0.000000623 0.000003426 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000055 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= -4.73D-11 DEPred=-2.09D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-7.15691489D-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: 0.44464 0.55536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 -0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 -0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 -0.00000 0.00000 -0.00000 0.00000 2.61518 R30 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 -0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71733 A1 1.56113 -0.00000 -0.00000 0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 -0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 -0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A15 1.94102 -0.00000 -0.00000 0.00000 0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 -0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91785 -0.00000 0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 0.00000 -0.00000 0.00000 0.00000 1.89556 A36 1.98878 -0.00000 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3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 -0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? 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=-1.887278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550678 2.613059 2 9 0 -3.555461 -0.924277 1.740455 3 9 0 -6.938794 -0.986734 -1.491139 4 8 0 -0.783505 0.306814 -1.221869 5 7 0 -2.203793 2.004655 0.784476 6 7 0 1.569207 -1.036953 0.238671 7 7 0 -1.994681 2.742604 -0.325323 8 7 0 -3.829739 3.466293 0.764794 9 7 0 8.696825 0.780384 -1.731150 10 6 0 -1.506665 -0.179494 -0.116713 11 6 0 -0.867565 -1.537862 0.290956 12 6 0 -1.387742 0.834070 1.046902 13 6 0 -2.976276 -0.397515 -0.489788 14 6 0 -0.783450 -2.491127 -0.903794 15 6 0 0.498722 -1.349531 0.899599 16 6 0 -3.934629 -0.764331 0.453199 17 6 0 -3.420325 -0.237601 -1.803043 18 6 0 2.669100 -0.932652 1.066653 19 6 0 -5.270062 -0.968433 0.152989 20 6 0 -4.752095 -0.433386 -2.158064 21 6 0 -3.306618 2.438588 1.412921 22 6 0 2.416193 -1.173719 2.389669 23 6 0 -5.651861 -0.795533 -1.168835 24 6 0 3.973886 -0.574160 0.479469 25 6 0 -2.993512 3.608019 -0.292604 26 6 0 5.158074 -0.666445 1.223112 27 6 0 4.034250 -0.131947 -0.848388 28 6 0 6.375328 -0.316917 0.660560 29 6 0 5.247060 0.218591 -1.422312 30 6 0 6.420961 0.127780 -0.666389 31 6 0 7.681622 0.489257 -1.256098 32 1 0 -1.519496 -1.969434 1.057615 33 1 0 -0.343411 1.144285 1.131731 34 1 0 -1.718789 0.407369 1.993565 35 1 0 -0.125089 -2.073239 -1.666088 36 1 0 -1.773494 -2.650974 -1.336789 37 1 0 -0.383526 -3.455379 -0.583199 38 1 0 -1.026494 1.241692 -1.341726 39 1 0 -2.695108 0.039248 -2.559143 40 1 0 -5.980299 -1.248898 0.920517 41 1 0 -5.093696 -0.310261 -3.178592 42 1 0 -3.674672 1.985532 2.322996 43 1 0 3.095485 -1.143363 3.228640 44 1 0 -3.115076 4.364795 -1.054181 45 1 0 5.135348 -1.025047 2.246362 46 1 0 3.117378 -0.064729 -1.421880 47 1 0 7.289546 -0.391530 1.238409 48 1 0 5.290721 0.562990 -2.449434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531292 4.239657 6.295503 0.000000 5 N 4.975462 3.364453 6.045417 2.987524 0.000000 6 N 2.561247 5.341374 8.682214 3.078009 4.876967 7 N 5.885795 4.488818 6.301694 2.864230 1.349055 8 N 7.044978 4.506023 5.880893 4.817538 2.186429 9 N 9.345260 12.848207 15.736991 9.505803 11.253919 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834464 3.114855 6.351333 2.387160 3.818179 12 C 3.569773 2.876075 6.369550 2.406330 1.450888 13 C 4.990077 2.363666 4.129338 2.416664 2.826817 14 C 3.953252 4.138976 6.363681 2.815962 5.007962 15 C 1.744572 4.162244 7.820735 2.981310 4.308990 16 C 5.225166 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260930 9.942679 4.323666 5.696708 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820153 3.387929 5.775734 4.225243 1.341441 22 C 1.715290 6.012018 10.129730 5.047103 5.832922 23 C 7.480435 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642234 11.096851 5.128687 6.701271 25 C 7.009099 4.999082 6.173612 4.079904 2.086752 26 C 4.698521 8.732687 12.401772 6.498271 7.843740 27 C 4.972870 8.058139 11.025039 4.852088 6.792973 28 C 6.073786 10.007779 13.503493 7.428423 8.888553 29 C 6.290299 9.423037 12.245513 6.034541 7.973403 30 C 6.755977 10.316430 13.431508 7.228066 8.945057 31 C 8.189678 11.715352 14.696611 8.467162 10.206949 32 H 2.789427 2.388259 6.068826 3.304396 4.041813 33 H 3.266474 3.868690 7.410787 2.536626 2.078904 34 H 3.217341 2.282698 6.429241 3.350206 2.061176 35 H 4.400419 4.969115 6.902006 2.509083 5.191868 36 H 4.818659 3.953015 5.428982 3.121185 5.134180 37 H 3.891864 4.676218 7.063293 3.836923 5.915731 38 H 5.159593 4.537283 6.320087 0.973348 2.547328 39 H 6.418894 4.489447 4.494679 2.348216 3.909476 40 H 6.953988 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423678 42 H 5.677663 2.969942 5.834080 4.872680 2.128590 43 H 2.451438 6.818928 11.089978 6.079195 6.630709 44 H 7.964970 5.998184 6.591708 4.683114 3.127517 45 H 4.424201 8.706105 12.639434 6.988226 8.073363 46 H 4.904723 7.434109 10.098589 3.923638 6.120883 47 H 6.774718 10.869685 14.500013 8.468459 9.801594 48 H 7.116436 9.900610 12.364506 6.202319 8.288806 6 7 8 9 10 6 N 0.000000 7 N 5.225364 0.000000 8 N 7.050151 2.253778 0.000000 9 N 7.614844 10.960609 13.052151 0.000000 10 C 3.212867 2.969905 4.411971 10.374920 0.000000 11 C 2.488272 4.469069 5.834429 10.046926 1.555573 12 C 3.591310 2.427730 3.601601 10.460351 1.547726 13 C 4.647682 3.294074 4.151070 11.797869 1.531821 14 C 2.992465 5.403115 6.896007 10.062947 2.546799 15 C 1.296329 4.946014 6.476565 8.869401 2.534453 16 C 5.514757 4.082657 4.243380 12.911667 2.561610 17 C 5.450045 3.619080 4.525509 12.160049 2.551309 18 C 1.380651 6.098849 7.853454 6.862628 4.405067 19 C 6.840149 4.972796 4.702726 14.201489 3.854650 20 C 6.787303 4.587939 4.959973 13.510327 3.842446 21 C 6.101796 2.198885 1.322839 12.518685 3.526183 22 C 2.315790 6.493425 7.948685 7.761830 4.760173 23 C 7.360922 5.157993 5.022171 14.445916 4.320777 24 C 2.460618 6.875493 8.792226 5.387743 5.526991 25 C 6.532719 1.321998 1.355526 12.113172 4.072703 26 C 3.739835 8.073485 9.903048 4.831536 6.815496 27 C 2.842036 6.699600 8.797272 4.832310 5.589217 28 C 4.878037 8.966029 10.884252 3.509087 7.921417 29 C 4.226330 7.747054 9.885307 3.508827 6.890273 30 C 5.071021 8.819108 10.875238 2.595990 7.952598 31 C 6.474973 9.978715 12.060604 1.158044 9.282782 32 H 3.328704 4.933722 5.913552 10.941294 2.140817 33 H 3.035368 2.721088 4.204860 9.489699 2.159667 34 H 3.997078 3.302526 3.914461 11.067866 2.200609 35 H 2.751842 5.337169 7.093661 9.272193 2.809908 36 H 4.032467 5.492055 6.787176 11.025303 2.769115 37 H 3.215186 6.409158 7.848758 10.085249 3.494348 38 H 3.798360 2.055042 4.152645 9.742042 1.936747 39 H 5.212519 3.576127 4.907197 11.446003 2.725015 40 H 7.583196 5.776621 5.184803 15.052152 4.715175 41 H 7.523300 5.202406 5.604483 13.909100 4.717944 42 H 6.401413 3.226317 2.155155 13.074495 3.916603 43 H 3.358685 7.324014 8.676301 7.724980 5.770634 44 H 7.265869 2.101910 2.150981 12.362334 4.910845 45 H 4.092472 8.464400 10.136072 5.635982 7.100382 46 H 2.469713 5.934366 8.093954 5.651557 4.806080 47 H 5.842802 9.922949 11.779033 3.488852 8.902508 48 H 4.861625 7.895546 10.096693 3.487799 7.224771 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902221 3.059919 0.000000 15 C 1.507533 2.889387 3.861650 2.489866 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494033 17 C 3.548534 3.660882 1.395490 3.583314 4.888721 18 C 3.670965 4.424892 5.880404 4.269849 2.216357 19 C 4.441314 4.372701 2.449605 4.854388 5.829368 20 C 4.723044 4.816339 2.436794 4.643020 6.144892 21 C 4.797910 2.527950 3.431167 6.002970 5.393881 22 C 3.914111 4.506014 6.162182 4.777047 2.434731 23 C 5.056830 5.074230 2.788956 5.162046 6.512680 24 C 4.940031 5.572446 7.019645 5.312290 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180157 26 C 6.159270 6.717909 8.317091 6.569239 4.720257 27 C 5.225178 5.824372 7.024713 5.364609 4.127703 28 C 7.354374 7.857435 9.422436 7.643461 5.971427 29 C 6.588555 7.106085 8.298943 6.631628 5.513347 30 C 7.537472 8.025588 9.413564 7.669327 6.301403 31 C 8.921390 9.363550 10.722145 8.981328 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642383 34 H 2.721651 1.089879 2.897611 4.203669 3.033284 35 H 2.160537 4.172177 3.510129 1.090486 2.737818 36 H 2.170088 4.239850 2.691129 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722434 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735004 3.917207 2.133553 3.577347 4.908376 40 H 5.159447 5.044434 3.426071 5.646103 6.479836 41 H 5.604012 5.735712 3.423558 5.339392 6.999061 42 H 4.941998 2.860827 3.752123 6.229914 5.528645 43 H 4.948877 5.363726 7.158860 5.825772 3.494298 44 H 6.457714 4.456933 4.797645 7.243119 7.037778 45 H 6.334158 6.888086 8.583633 6.863312 4.839149 46 H 4.580797 5.215250 6.173505 4.623016 3.727914 47 H 8.291575 8.765506 10.410274 8.612236 6.866430 48 H 7.060297 7.543190 8.550206 6.972244 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634297 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402081 4.185372 6.869816 4.129206 4.805161 22 C 6.652102 7.247075 1.368373 8.007709 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910845 7.745805 1.475049 9.258111 9.116970 25 C 4.534243 4.153599 7.384474 5.130804 4.785969 26 C 9.125765 9.106616 2.508054 10.487249 10.473687 27 C 8.099202 7.516197 2.484380 9.395355 8.888531 28 C 10.321744 10.101013 3.778911 11.674640 11.479449 29 C 9.422690 8.687729 3.763800 10.700489 10.047364 30 C 10.454070 9.913445 4.266663 11.770858 11.286150 31 C 11.808068 11.139152 5.704593 13.109406 12.500486 32 H 2.765947 3.846526 4.315012 3.985863 4.811417 33 H 4.123114 4.471007 3.659662 5.449166 5.722612 34 H 2.942032 4.210159 4.680640 4.229905 5.209974 35 H 4.551616 3.774508 4.071401 5.567799 4.933594 36 H 3.381417 2.958685 5.335336 4.156486 3.803190 37 H 4.574515 4.589582 4.290068 5.532188 5.540491 38 H 3.962718 2.851587 4.917873 5.012654 4.165621 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153591 3.872204 8.656412 1.082680 3.413385 41 H 3.839208 2.167391 8.869638 3.400548 1.083203 42 H 3.335486 4.693742 7.094903 3.997514 5.204988 43 H 7.567645 8.282151 2.213682 8.914742 9.544902 44 H 5.408493 4.672903 8.125121 5.877462 5.188538 45 H 9.249210 9.498279 2.735439 10.614047 10.840229 46 H 7.330496 6.551086 2.673395 8.581728 7.912426 47 H 11.257781 11.134427 4.655195 12.619617 12.511551 48 H 9.761872 8.771607 4.633866 10.983989 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837643 0.000000 23 C 4.756592 8.826068 0.000000 24 C 7.934338 2.536680 9.768363 0.000000 25 C 2.091511 7.702241 5.217841 8.162803 0.000000 26 C 9.018219 3.022597 11.072162 1.401365 9.328279 27 C 8.099970 3.766750 9.714102 1.400856 7.980331 28 C 10.094500 4.404393 12.174935 2.421961 10.202393 29 C 9.280752 4.948084 10.948935 2.422023 8.981732 30 C 10.212206 5.203033 12.118498 2.791753 10.044107 31 C 11.474536 6.616786 13.395525 4.229699 11.163042 32 H 4.769770 4.230505 4.838550 5.697217 5.924845 33 H 3.245749 3.817193 6.102060 4.692287 3.888669 34 H 2.642763 4.444639 5.188140 5.971804 4.134688 35 H 6.321314 4.869950 5.694296 4.863358 6.510837 36 H 5.984565 5.798470 4.302628 6.375290 6.461715 37 H 6.875159 4.677857 5.930691 5.330828 7.535785 38 H 3.770890 5.622243 5.057094 5.622977 3.251050 39 H 4.680606 7.217162 3.372270 7.354244 4.238204 40 H 4.581330 8.524385 2.163054 9.986771 5.829425 41 H 5.641969 9.388798 2.141532 9.781211 5.300247 42 H 1.081185 6.861775 4.882262 8.273516 3.152428 43 H 7.557390 1.079922 9.796675 2.941687 8.488267 44 H 3.135850 8.551619 5.751296 8.774893 1.080504 45 H 9.162870 2.726985 11.317249 2.161991 9.694845 46 H 7.454557 4.031057 8.803275 2.146684 7.218540 47 H 10.968989 5.068214 13.169589 3.406310 11.139196 48 H 9.609885 5.890330 11.100703 3.406705 9.085848 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805520 6.152503 8.075686 7.531519 8.391743 33 H 5.792532 4.971273 6.891921 6.215579 7.072711 34 H 7.002708 6.439333 8.235061 7.760600 8.567909 35 H 6.183717 4.662333 7.124141 5.845674 6.978156 36 H 7.651018 6.349325 8.708647 7.584847 8.678710 37 H 6.461443 5.534643 7.555064 6.775372 7.690708 38 H 6.961915 5.267010 7.824665 6.356942 7.560520 39 H 8.745051 6.945520 9.631519 8.025122 9.310911 40 H 11.157695 10.230728 12.393454 11.562697 12.577947 41 H 11.162466 9.422370 12.094530 10.502164 11.793658 42 H 9.287633 8.600516 10.443538 9.835992 10.691561 43 H 2.916139 4.304230 4.246813 5.302410 5.276916 44 H 9.947083 8.448426 10.720379 9.340870 10.442159 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398330 3.329251 0.000000 34 H 9.946595 2.562208 1.782545 0.000000 35 H 8.226738 3.061651 4.269416 4.699612 0.000000 36 H 9.963272 2.502436 4.747917 4.521915 1.777485 37 H 9.003309 2.488118 4.909124 4.831506 1.774753 38 H 8.740982 4.038715 2.567894 3.507069 3.450581 39 H 10.467902 4.300908 4.513772 4.670745 3.444582 40 H 13.942988 4.520701 6.127515 4.696288 6.453956 41 H 12.943878 5.785604 6.577218 6.217410 5.484781 42 H 12.000591 4.678433 3.636497 2.534680 6.707158 43 H 6.618986 5.166603 4.632102 5.206479 5.932548 44 H 11.472979 6.864985 4.778287 5.186482 7.124798 45 H 4.587358 6.825828 5.997100 7.006777 6.639139 46 H 4.600729 5.592530 4.467628 5.939415 3.821956 47 H 2.674336 8.951072 7.786665 9.075164 8.138861 48 H 2.673181 8.067937 6.701200 8.300463 6.074070 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095289 4.632513 2.390031 0.000000 40 H 4.975787 6.201095 5.988403 4.955787 0.000000 41 H 4.460372 6.230051 4.724910 2.501819 4.297649 42 H 6.205296 6.991504 4.582176 5.346294 4.212411 43 H 6.842733 5.655002 6.600564 8.272120 9.365278 44 H 7.148478 8.296886 3.768107 4.599092 6.604732 45 H 7.950768 6.661149 7.482030 9.248872 11.196678 46 H 5.533221 4.945323 4.345668 5.923611 9.468728 47 H 9.688933 8.460583 8.858952 10.691131 13.301313 48 H 7.840323 7.199111 6.449407 8.003737 11.902747 41 42 43 44 45 41 H 0.000000 42 H 6.127950 0.000000 43 H 10.431173 7.513003 0.000000 44 H 5.503109 4.168857 9.340955 0.000000 45 H 11.600620 9.310527 2.267137 10.392953 0.000000 46 H 8.400480 8.022444 4.774019 7.655023 4.295394 47 H 13.147669 11.271240 4.702810 11.667680 2.461277 48 H 10.446547 10.255632 6.322280 9.330481 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6727092721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2449 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000759 -0.000003155 -0.000002026 2 9 0.000000523 -0.000002425 -0.000000146 3 9 -0.000000295 0.000001289 0.000000620 4 8 -0.000000314 0.000001439 0.000000674 5 7 0.000000077 -0.000001170 0.000003070 6 7 0.000000035 -0.000000156 -0.000001516 7 7 -0.000000326 0.000000249 0.000003983 8 7 -0.000000138 -0.000001261 0.000005282 9 7 -0.000000541 0.000002756 -0.000001064 10 6 -0.000000026 0.000000027 0.000000260 11 6 0.000000224 -0.000000387 -0.000001549 12 6 0.000000211 -0.000001437 0.000001481 13 6 -0.000000080 0.000000343 0.000000359 14 6 -0.000000032 0.000001013 -0.000002738 15 6 0.000000362 -0.000001125 -0.000001670 16 6 0.000000153 -0.000000877 0.000000162 17 6 -0.000000448 0.000001910 0.000000623 18 6 0.000000361 -0.000001128 -0.000001701 19 6 0.000000093 -0.000000603 0.000000203 20 6 -0.000000520 0.000002252 0.000000756 21 6 0.000000180 -0.000001987 0.000003915 22 6 0.000000661 -0.000002790 -0.000001903 23 6 -0.000000216 0.000000987 0.000000516 24 6 0.000000184 -0.000000325 -0.000001573 25 6 -0.000000245 0.000000089 0.000005229 26 6 0.000000343 -0.000001101 -0.000002011 27 6 -0.000000177 0.000001310 -0.000001071 28 6 0.000000151 -0.000000337 -0.000001880 29 6 -0.000000329 0.000002095 -0.000000908 30 6 -0.000000166 0.000001291 -0.000001349 31 6 -0.000000355 0.000002075 -0.000001177 32 1 0.000000383 -0.000001427 -0.000001901 33 1 0.000000180 -0.000001435 0.000001582 34 1 0.000000459 -0.000002589 0.000001032 35 1 -0.000000259 0.000002003 -0.000002397 36 1 -0.000000141 0.000001475 -0.000002705 37 1 0.000000110 0.000000661 -0.000004030 38 1 -0.000000429 0.000001534 0.000001879 39 1 -0.000000640 0.000002910 0.000000824 40 1 0.000000322 -0.000001598 0.000000061 41 1 -0.000000759 0.000003487 0.000000986 42 1 0.000000407 -0.000003149 0.000003447 43 1 0.000000887 -0.000003741 -0.000002032 44 1 -0.000000609 0.000001041 0.000006220 45 1 0.000000640 -0.000002367 -0.000002387 46 1 -0.000000344 0.000001944 -0.000000758 47 1 0.000000334 -0.000000973 -0.000002155 48 1 -0.000000651 0.000003364 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 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= 3.46D-11 DEPred=-1.89D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.48959270D-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: 0.67160 0.32840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 -0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 -0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 -0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R29 2.61518 0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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-3.13882 D115 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 -0.00000 0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.731574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550682 2.613058 2 9 0 -3.555460 -0.924279 1.740456 3 9 0 -6.938796 -0.986728 -1.491136 4 8 0 -0.783505 0.306812 -1.221869 5 7 0 -2.203790 2.004654 0.784476 6 7 0 1.569206 -1.036954 0.238671 7 7 0 -1.994677 2.742603 -0.325322 8 7 0 -3.829737 3.466291 0.764791 9 7 0 8.696823 0.780390 -1.731149 10 6 0 -1.506664 -0.179495 -0.116714 11 6 0 -0.867565 -1.537864 0.290955 12 6 0 -1.387740 0.834069 1.046902 13 6 0 -2.976276 -0.397515 -0.489787 14 6 0 -0.783451 -2.491129 -0.903795 15 6 0 0.498721 -1.349533 0.899599 16 6 0 -3.934628 -0.764331 0.453199 17 6 0 -3.420326 -0.237599 -1.803042 18 6 0 2.669100 -0.932655 1.066653 19 6 0 -5.270062 -0.968432 0.152990 20 6 0 -4.752096 -0.433382 -2.158062 21 6 0 -3.306617 2.438587 1.412919 22 6 0 2.416193 -1.173723 2.389668 23 6 0 -5.651862 -0.795529 -1.168833 24 6 0 3.973885 -0.574161 0.479469 25 6 0 -2.993508 3.608018 -0.292604 26 6 0 5.158073 -0.666439 1.223114 27 6 0 4.034250 -0.131953 -0.848389 28 6 0 6.375327 -0.316909 0.660562 29 6 0 5.247060 0.218587 -1.422314 30 6 0 6.420960 0.127782 -0.666388 31 6 0 7.681621 0.489262 -1.256097 32 1 0 -1.519496 -1.969435 1.057615 33 1 0 -0.343409 1.144282 1.131731 34 1 0 -1.718788 0.407367 1.993564 35 1 0 -0.125090 -2.073241 -1.666089 36 1 0 -1.773495 -2.650975 -1.336790 37 1 0 -0.383528 -3.455381 -0.583200 38 1 0 -1.026492 1.241691 -1.341726 39 1 0 -2.695109 0.039250 -2.559142 40 1 0 -5.980299 -1.248896 0.920518 41 1 0 -5.093698 -0.310256 -3.178590 42 1 0 -3.674673 1.985530 2.322993 43 1 0 3.095485 -1.143369 3.228639 44 1 0 -3.115071 4.364795 -1.054182 45 1 0 5.135347 -1.025036 2.246365 46 1 0 3.117378 -0.064740 -1.421883 47 1 0 7.289544 -0.391517 1.238412 48 1 0 5.290721 0.562982 -2.449437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531293 4.239657 6.295503 0.000000 5 N 4.975463 3.364455 6.045416 2.987523 0.000000 6 N 2.561247 5.341372 8.682214 3.078008 4.876964 7 N 5.885795 4.488820 6.301694 2.864230 1.349055 8 N 7.044980 4.506024 5.880887 4.817536 2.186429 9 N 9.345260 12.848205 15.736991 9.505801 11.253913 10 C 3.802587 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569774 2.876076 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953251 4.138975 6.363683 2.815962 5.007962 15 C 1.744572 4.162243 7.820735 2.981310 4.308990 16 C 5.225166 1.351436 3.585376 3.725961 3.282198 17 C 6.219564 3.611948 3.610832 2.754446 3.633580 18 C 2.535022 6.260928 9.942679 4.323666 5.696706 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593083 21 C 5.820155 3.387929 5.775729 4.225241 1.341441 22 C 1.715290 6.012016 10.129730 5.047103 5.832921 23 C 7.480435 3.588236 1.340386 4.991881 4.852384 24 C 3.981069 7.642232 11.096851 5.128686 6.701268 25 C 7.009100 4.999083 6.173610 4.079903 2.086752 26 C 4.698521 8.732684 12.401772 6.498269 7.843734 27 C 4.972870 8.058138 11.025039 4.852088 6.792973 28 C 6.073786 10.007777 13.503493 7.428421 8.888546 29 C 6.290299 9.423036 12.245513 6.034540 7.973401 30 C 6.755977 10.316428 13.431508 7.228065 8.945053 31 C 8.189678 11.715349 14.696611 8.467160 10.206944 32 H 2.789427 2.388257 6.068826 3.304396 4.041812 33 H 3.266475 3.868690 7.410786 2.536626 2.078904 34 H 3.217342 2.282698 6.429239 3.350206 2.061176 35 H 4.400418 4.969115 6.902007 2.509083 5.191868 36 H 4.818658 3.953014 5.428984 3.121185 5.134180 37 H 3.891863 4.676217 7.063294 3.836923 5.915730 38 H 5.159594 4.537284 6.320088 0.973348 2.547327 39 H 6.418895 4.489447 4.494679 2.348217 3.909474 40 H 6.953987 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423676 42 H 5.677665 2.969941 5.834072 4.872678 2.128590 43 H 2.451438 6.818927 11.089978 6.079195 6.630709 44 H 7.964971 5.998187 6.591707 4.683113 3.127517 45 H 4.424201 8.706102 12.639434 6.988224 8.073356 46 H 4.904724 7.434108 10.098589 3.923639 6.120886 47 H 6.774718 10.869682 14.500012 8.468457 9.801586 48 H 7.116436 9.900609 12.364506 6.202319 8.288806 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050149 2.253778 0.000000 9 N 7.614844 10.960602 13.052145 0.000000 10 C 3.212866 2.969905 4.411970 10.374918 0.000000 11 C 2.488272 4.469069 5.834428 10.046926 1.555573 12 C 3.591308 2.427730 3.601601 10.460347 1.547726 13 C 4.647681 3.294075 4.151067 11.797868 1.531821 14 C 2.992465 5.403115 6.896005 10.062949 2.546799 15 C 1.296329 4.946013 6.476565 8.869401 2.534453 16 C 5.514757 4.082658 4.243378 12.911666 2.561610 17 C 5.450045 3.619079 4.525504 12.160048 2.551310 18 C 1.380651 6.098846 7.853453 6.862628 4.405066 19 C 6.840148 4.972798 4.702723 14.201487 3.854650 20 C 6.787304 4.587939 4.959966 13.510327 3.842446 21 C 6.101794 2.198885 1.322839 12.518680 3.526182 22 C 2.315790 6.493424 7.948685 7.761830 4.760173 23 C 7.360922 5.157993 5.022166 14.445915 4.320777 24 C 2.460618 6.875489 8.792223 5.387743 5.526990 25 C 6.532716 1.321998 1.355526 12.113164 4.072702 26 C 3.739836 8.073478 9.903042 4.831536 6.815495 27 C 2.842036 6.699599 8.797272 4.832310 5.589216 28 C 4.878038 8.966021 10.884245 3.509087 7.921415 29 C 4.226329 7.747051 9.885305 3.508827 6.890272 30 C 5.071021 8.819101 10.875233 2.595990 7.952596 31 C 6.474973 9.978708 12.060599 1.158044 9.282780 32 H 3.328704 4.933723 5.913551 10.941294 2.140817 33 H 3.035366 2.721087 4.204860 9.489694 2.159667 34 H 3.997076 3.302526 3.914461 11.067863 2.200609 35 H 2.751843 5.337169 7.093660 9.272194 2.809908 36 H 4.032467 5.492056 6.787173 11.025305 2.769115 37 H 3.215188 6.409158 7.848756 10.085253 3.494348 38 H 3.798358 2.055042 4.152643 9.742038 1.936747 39 H 5.212519 3.576126 4.907191 11.446003 2.725015 40 H 7.583196 5.776623 5.184801 15.052151 4.715175 41 H 7.523301 5.202405 5.604476 13.909100 4.717944 42 H 6.401412 3.226317 2.155155 13.074492 3.916601 43 H 3.358685 7.324013 8.676302 7.724981 5.770634 44 H 7.265866 2.101910 2.150981 12.362325 4.910844 45 H 4.092473 8.464391 10.136065 5.635982 7.100380 46 H 2.469712 5.934368 8.093956 5.651557 4.806080 47 H 5.842802 9.922939 11.779024 3.488853 8.902505 48 H 4.861624 7.895545 10.096693 3.487799 7.224771 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840987 4.494032 17 C 3.548535 3.660882 1.395490 3.583316 4.888721 18 C 3.670965 4.424890 5.880404 4.269849 2.216357 19 C 4.441314 4.372701 2.449605 4.854388 5.829368 20 C 4.723044 4.816338 2.436794 4.643022 6.144893 21 C 4.797909 2.527950 3.431164 6.002968 5.393881 22 C 3.914111 4.506014 6.162182 4.777048 2.434731 23 C 5.056831 5.074229 2.788956 5.162047 6.512680 24 C 4.940031 5.572443 7.019644 5.312291 3.585314 25 C 5.598238 3.473840 4.010420 6.515942 6.180156 26 C 6.159270 6.717905 8.317089 6.569242 4.720258 27 C 5.225178 5.824371 7.024713 5.364608 4.127702 28 C 7.354374 7.857431 9.422435 7.643464 5.971427 29 C 6.588555 7.106083 8.298942 6.631627 5.513347 30 C 7.537472 8.025584 9.413563 7.669328 6.301404 31 C 8.921390 9.363547 10.722144 8.981330 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642383 34 H 2.721651 1.089879 2.897611 4.203669 3.033284 35 H 2.160537 4.172177 3.510129 1.090486 2.737818 36 H 2.170088 4.239850 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722434 38 H 3.227511 2.449938 2.685973 3.766271 3.750234 39 H 3.735005 3.917206 2.133553 3.577349 4.908377 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604013 5.735711 3.423558 5.339394 6.999062 42 H 4.941997 2.860827 3.752119 6.229912 5.528645 43 H 4.948877 5.363725 7.158860 5.825772 3.494298 44 H 6.457713 4.456933 4.797645 7.243118 7.037777 45 H 6.334159 6.888080 8.583632 6.863316 4.839150 46 H 4.580795 5.215252 6.173505 4.623013 3.727913 47 H 8.291575 8.765501 10.410272 8.612240 6.866430 48 H 7.060297 7.543190 8.550205 6.972242 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402079 4.185368 6.869814 4.129203 4.805156 22 C 6.652101 7.247075 1.368373 8.007709 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910844 7.745805 1.475049 9.258111 9.116970 25 C 4.534244 4.153596 7.384471 5.130803 4.785967 26 C 9.125764 9.106615 2.508054 10.487248 10.473687 27 C 8.099201 7.516197 2.484380 9.395354 8.888531 28 C 10.321742 10.101012 3.778911 11.674639 11.479449 29 C 9.422690 8.687729 3.763800 10.700489 10.047363 30 C 10.454069 9.913445 4.266663 11.770857 11.286150 31 C 11.808067 11.139151 5.704593 13.109405 12.500485 32 H 2.765946 3.846527 4.315012 3.985863 4.811418 33 H 4.123114 4.471007 3.659660 5.449166 5.722611 34 H 2.942032 4.210158 4.680639 4.229904 5.209973 35 H 4.551617 3.774509 4.071401 5.567800 4.933596 36 H 3.381417 2.958687 5.335336 4.156486 3.803192 37 H 4.574514 4.589583 4.290070 5.532188 5.540492 38 H 3.962719 2.851588 4.917872 5.012655 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335482 4.693736 7.094902 3.997508 5.204981 43 H 7.567644 8.282151 2.213682 8.914741 9.544903 44 H 5.408494 4.672900 8.125118 5.877462 5.188536 45 H 9.249209 9.498278 2.735440 10.614046 10.840229 46 H 7.330495 6.551087 2.673395 8.581728 7.912426 47 H 11.257779 11.134426 4.655195 12.619615 12.511550 48 H 9.761871 8.771607 4.633866 10.983988 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756587 8.826068 0.000000 24 C 7.934336 2.536680 9.768363 0.000000 25 C 2.091511 7.702240 5.217839 8.162799 0.000000 26 C 9.018213 3.022597 11.072161 1.401365 9.328272 27 C 8.099969 3.766751 9.714102 1.400856 7.980329 28 C 10.094495 4.404393 12.174934 2.421961 10.202384 29 C 9.280750 4.948085 10.948935 2.422024 8.981729 30 C 10.212202 5.203033 12.118497 2.791753 10.044101 31 C 11.474532 6.616786 13.395524 4.229699 11.163034 32 H 4.769769 4.230505 4.838550 5.697217 5.924845 33 H 3.245749 3.817193 6.102059 4.692284 3.888669 34 H 2.642764 4.444639 5.188139 5.971802 4.134688 35 H 6.321313 4.869950 5.694297 4.863358 6.510836 36 H 5.984563 5.798470 4.302629 6.375291 6.461714 37 H 6.875157 4.677857 5.930693 5.330830 7.535784 38 H 3.770888 5.622242 5.057094 5.622974 3.251048 39 H 4.680602 7.217163 3.372270 7.354245 4.238200 40 H 4.581328 8.524384 2.163054 9.986770 5.829425 41 H 5.641963 9.388799 2.141532 9.781212 5.300243 42 H 1.081185 6.861776 4.882255 8.273515 3.152428 43 H 7.557391 1.079922 9.796675 2.941687 8.488267 44 H 3.135850 8.551618 5.751295 8.774889 1.080504 45 H 9.162863 2.726984 11.317249 2.161991 9.694836 46 H 7.454559 4.031058 8.803276 2.146684 7.218542 47 H 10.968982 5.068213 13.169588 3.406310 11.139186 48 H 9.609885 5.890330 11.100703 3.406705 9.085847 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805521 6.152503 8.075687 7.531518 8.391743 33 H 5.792527 4.971272 6.891915 6.215577 7.072708 34 H 7.002704 6.439333 8.235057 7.760599 8.567906 35 H 6.183719 4.662332 7.124143 5.845673 6.978157 36 H 7.651021 6.349323 8.708649 7.584846 8.678711 37 H 6.461448 5.534642 7.555069 6.775373 7.690711 38 H 6.961910 5.267009 7.824660 6.356940 7.560516 39 H 8.745051 6.945520 9.631518 8.025122 9.310911 40 H 11.157694 10.230727 12.393452 11.562696 12.577946 41 H 11.162467 9.422370 12.094530 10.502164 11.793659 42 H 9.287630 8.600516 10.443533 9.835991 10.691559 43 H 2.916138 4.304231 4.246813 5.302411 5.276916 44 H 9.947075 8.448424 10.720370 9.340867 10.442152 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398326 3.329251 0.000000 34 H 9.946592 2.562208 1.782545 0.000000 35 H 8.226740 3.061651 4.269416 4.699612 0.000000 36 H 9.963273 2.502436 4.747917 4.521915 1.777485 37 H 9.003312 2.488117 4.909124 4.831506 1.774753 38 H 8.740978 4.038715 2.567893 3.507069 3.450581 39 H 10.467901 4.300908 4.513771 4.670744 3.444585 40 H 13.942987 4.520700 6.127515 4.696287 6.453956 41 H 12.943878 5.785605 6.577217 6.217409 5.484783 42 H 12.000588 4.678431 3.636498 2.534680 6.707156 43 H 6.618987 5.166603 4.632102 5.206479 5.932548 44 H 11.472971 6.864985 4.778287 5.186482 7.124797 45 H 4.587358 6.825830 5.997093 7.006772 6.639143 46 H 4.600729 5.592529 4.467631 5.939417 3.821952 47 H 2.674336 8.951073 7.786658 9.075159 8.138865 48 H 2.673181 8.067937 6.701201 8.300463 6.074068 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095291 4.632515 2.390032 0.000000 40 H 4.975787 6.201095 5.988403 4.955787 0.000000 41 H 4.460374 6.230053 4.724910 2.501819 4.297649 42 H 6.205293 6.991502 4.582175 5.346288 4.212406 43 H 6.842733 5.655002 6.600564 8.272121 9.365277 44 H 7.148477 8.296885 3.768106 4.599088 6.604733 45 H 7.950772 6.661156 7.482025 9.248873 11.196676 46 H 5.533218 4.945320 4.345670 5.923612 9.468727 47 H 9.688937 8.460590 8.858946 10.691131 13.301311 48 H 7.840322 7.199110 6.449406 8.003737 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127942 0.000000 43 H 10.431174 7.513005 0.000000 44 H 5.503105 4.168857 9.340955 0.000000 45 H 11.600621 9.310522 2.267135 10.392944 0.000000 46 H 8.400481 8.022447 4.774021 7.655025 4.295394 47 H 13.147669 11.271234 4.702809 11.667669 2.461276 48 H 10.446548 10.255633 6.322281 9.330479 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617401 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729065775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3376 2969. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000743 -0.000003168 -0.000002035 2 9 0.000000502 -0.000002414 -0.000000151 3 9 -0.000000284 0.000001277 0.000000618 4 8 -0.000000335 0.000001418 0.000000666 5 7 0.000000076 -0.000001086 0.000003021 6 7 0.000000038 -0.000000220 -0.000001519 7 7 -0.000000391 0.000000226 0.000004018 8 7 -0.000000144 -0.000001159 0.000005320 9 7 -0.000000509 0.000002745 -0.000001076 10 6 0.000000009 0.000000031 0.000000264 11 6 0.000000239 -0.000000428 -0.000001536 12 6 0.000000191 -0.000001403 0.000001496 13 6 -0.000000068 0.000000347 0.000000333 14 6 -0.000000029 0.000001018 -0.000002735 15 6 0.000000333 -0.000001083 -0.000001670 16 6 0.000000157 -0.000000881 0.000000187 17 6 -0.000000456 0.000001918 0.000000623 18 6 0.000000390 -0.000001108 -0.000001719 19 6 0.000000089 -0.000000605 0.000000205 20 6 -0.000000510 0.000002246 0.000000767 21 6 0.000000202 -0.000002085 0.000003942 22 6 0.000000667 -0.000002766 -0.000001897 23 6 -0.000000220 0.000000987 0.000000501 24 6 0.000000197 -0.000000311 -0.000001569 25 6 -0.000000207 0.000000041 0.000005174 26 6 0.000000320 -0.000001133 -0.000002003 27 6 -0.000000197 0.000001328 -0.000001042 28 6 0.000000169 -0.000000364 -0.000001875 29 6 -0.000000348 0.000002121 -0.000000908 30 6 -0.000000151 0.000001289 -0.000001352 31 6 -0.000000376 0.000002086 -0.000001173 32 1 0.000000398 -0.000001426 -0.000001922 33 1 0.000000177 -0.000001445 0.000001588 34 1 0.000000459 -0.000002582 0.000001026 35 1 -0.000000260 0.000002005 -0.000002399 36 1 -0.000000141 0.000001476 -0.000002705 37 1 0.000000110 0.000000664 -0.000004031 38 1 -0.000000435 0.000001522 0.000001878 39 1 -0.000000635 0.000002909 0.000000826 40 1 0.000000319 -0.000001599 0.000000060 41 1 -0.000000757 0.000003479 0.000000990 42 1 0.000000409 -0.000003139 0.000003462 43 1 0.000000892 -0.000003737 -0.000002037 44 1 -0.000000611 0.000001048 0.000006221 45 1 0.000000638 -0.000002390 -0.000002409 46 1 -0.000000350 0.000001966 -0.000000746 47 1 0.000000340 -0.000001000 -0.000002167 48 1 -0.000000653 0.000003385 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000022 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= -5.46D-12 DEPred=-2.73D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-9.01185193D-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= 1.55663583D-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 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64723 0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71733 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18058 0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 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0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11792 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 -0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90006 -0.00000 0.00000 -0.00000 -0.00000 -2.90007 D6 -0.82120 -0.00000 0.00000 -0.00000 -0.00000 -0.82120 D7 1.30089 0.00000 0.00000 -0.00000 -0.00000 1.30089 D8 3.02895 0.00000 0.00000 0.00000 0.00000 3.02895 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00001 0.00001 -1.01989 D11 1.05744 0.00000 0.00000 0.00001 0.00001 1.05744 D12 3.12680 0.00000 0.00000 0.00001 0.00001 3.12681 D13 1.96644 0.00000 0.00000 0.00001 0.00001 1.96645 D14 -2.23941 0.00000 0.00000 0.00001 0.00001 -2.23940 D15 -0.17005 0.00000 0.00000 0.00001 0.00001 -0.17004 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 -0.00000 -0.00000 -3.01906 D19 0.12971 0.00000 0.00000 -0.00000 -0.00000 0.12970 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 -0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 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0.00000 1.25941 D48 -3.04263 -0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00000 0.00000 0.10023 D50 1.18224 0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95809 0.00000 0.00000 0.00000 0.00000 -1.95809 D52 -0.93657 -0.00000 0.00000 0.00000 0.00000 -0.93656 D53 2.20628 0.00000 0.00000 0.00000 0.00000 2.20628 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08735 0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06299 -0.00000 0.00000 -0.00000 -0.00000 -1.06299 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02672 D60 -3.12884 0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 0.00000 0.00000 -0.00000 -0.00000 1.05320 D62 -1.03913 0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28298 0.00000 0.00000 -0.00000 -0.00000 -1.28298 D65 -2.25666 0.00000 0.00000 0.00000 0.00000 -2.25666 D66 0.88163 0.00000 0.00000 -0.00000 -0.00000 0.88163 D67 -0.17298 0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96531 0.00000 0.00000 -0.00000 -0.00000 2.96531 D69 0.00761 0.00000 0.00000 0.00000 0.00000 0.00762 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13275 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 0.00000 0.00000 -3.12662 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95705 0.00000 0.00000 0.00004 0.00004 -2.95701 D90 0.18461 0.00000 0.00000 0.00004 0.00004 0.18465 D91 0.19271 0.00000 0.00000 0.00004 0.00004 0.19275 D92 -2.94881 0.00000 0.00000 0.00004 0.00004 -2.94877 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00000 0.00000 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12056 0.00000 0.00000 0.00000 0.00000 -3.12056 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 0.00000 0.00000 -0.00000 -0.00000 3.12435 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 0.000023 0.000004 NO Predicted change in Energy=-6.107466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550674 2.613061 2 9 0 -3.555461 -0.924266 1.740459 3 9 0 -6.938794 -0.986745 -1.491136 4 8 0 -0.783506 0.306809 -1.221873 5 7 0 -2.203792 2.004658 0.784467 6 7 0 1.569206 -1.036951 0.238673 7 7 0 -1.994685 2.742600 -0.325336 8 7 0 -3.829733 3.466301 0.764788 9 7 0 8.696825 0.780387 -1.731146 10 6 0 -1.506665 -0.179495 -0.116715 11 6 0 -0.867565 -1.537861 0.290959 12 6 0 -1.387741 0.834074 1.046897 13 6 0 -2.976277 -0.397517 -0.489788 14 6 0 -0.783451 -2.491130 -0.903788 15 6 0 0.498721 -1.349528 0.899602 16 6 0 -3.934629 -0.764328 0.453201 17 6 0 -3.420326 -0.237612 -1.803044 18 6 0 2.669099 -0.932651 1.066655 19 6 0 -5.270063 -0.968433 0.152992 20 6 0 -4.752096 -0.433400 -2.158063 21 6 0 -3.306611 2.438598 1.412918 22 6 0 2.416193 -1.173716 2.389671 23 6 0 -5.651861 -0.795541 -1.168833 24 6 0 3.973886 -0.574159 0.479470 25 6 0 -2.993512 3.608019 -0.292615 26 6 0 5.158078 -0.666480 1.223102 27 6 0 4.034245 -0.131909 -0.848374 28 6 0 6.375332 -0.316951 0.660551 29 6 0 5.247055 0.218630 -1.422298 30 6 0 6.420961 0.127783 -0.666385 31 6 0 7.681622 0.489261 -1.256094 32 1 0 -1.519496 -1.969430 1.057620 33 1 0 -0.343410 1.144289 1.131722 34 1 0 -1.718787 0.407376 1.993561 35 1 0 -0.125090 -2.073245 -1.666083 36 1 0 -1.773495 -2.650979 -1.336782 37 1 0 -0.383527 -3.455381 -0.583189 38 1 0 -1.026496 1.241686 -1.341735 39 1 0 -2.695109 0.039232 -2.559146 40 1 0 -5.980299 -1.248894 0.920522 41 1 0 -5.093697 -0.310282 -3.178592 42 1 0 -3.674662 1.985548 2.322997 43 1 0 3.095486 -1.143357 3.228641 44 1 0 -3.115078 4.364792 -1.054196 45 1 0 5.135355 -1.025113 2.246341 46 1 0 3.117369 -0.064664 -1.421857 47 1 0 7.289554 -0.391592 1.238390 48 1 0 5.290712 0.563058 -2.449410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740723 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975465 3.364450 6.045421 2.987524 0.000000 6 N 2.561247 5.341374 8.682213 3.078009 4.876965 7 N 5.885799 4.488813 6.301692 2.864229 1.349055 8 N 7.044980 4.506023 5.880908 4.817542 2.186429 9 N 9.345259 12.848206 15.736993 9.505804 11.253915 10 C 3.802588 2.863799 5.661158 1.407417 2.463461 11 C 2.834463 3.114857 6.351331 2.387160 3.818179 12 C 3.569776 2.876074 6.369551 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138979 6.363678 2.815962 5.007963 15 C 1.744572 4.162245 7.820733 2.981311 4.308990 16 C 5.225166 1.351436 3.585376 3.725961 3.282197 17 C 6.219564 3.611948 3.610832 2.754446 3.633585 18 C 2.535022 6.260930 9.942678 4.323668 5.696708 19 C 6.536532 2.337062 2.342682 4.862683 4.317412 20 C 7.373672 4.107476 2.352155 4.144160 4.593089 21 C 5.820154 3.387929 5.775747 4.225246 1.341441 22 C 1.715290 6.012018 10.129729 5.047106 5.832924 23 C 7.480434 3.588236 1.340386 4.991880 4.852389 24 C 3.981068 7.642234 11.096851 5.128689 6.701270 25 C 7.009103 4.999078 6.173618 4.079906 2.086752 26 C 4.698521 8.732690 12.401772 6.498277 7.843756 27 C 4.972869 8.058134 11.025038 4.852082 6.792952 28 C 6.073786 10.007782 13.503494 7.428429 8.888565 29 C 6.290298 9.423032 12.245513 6.034535 7.973383 30 C 6.755976 10.316429 13.431509 7.228067 8.945054 31 C 8.189677 11.715350 14.696612 8.467163 10.206945 32 H 2.789426 2.388261 6.068823 3.304396 4.041812 33 H 3.266479 3.868689 7.410788 2.536625 2.078904 34 H 3.217343 2.282697 6.429243 3.350206 2.061176 35 H 4.400418 4.969118 6.902003 2.509082 5.191868 36 H 4.818658 3.953018 5.428979 3.121184 5.134181 37 H 3.891861 4.676222 7.063289 3.836922 5.915731 38 H 5.159598 4.537282 6.320086 0.973348 2.547329 39 H 6.418894 4.489447 4.494679 2.348217 3.909481 40 H 6.953987 2.580216 2.608357 5.832385 4.986593 41 H 8.325984 5.190396 2.590270 4.773604 5.423683 42 H 5.677662 2.969946 5.834098 4.872684 2.128590 43 H 2.451439 6.818929 11.089977 6.079197 6.630711 44 H 7.964974 5.998181 6.591713 4.683116 3.127517 45 H 4.424201 8.706111 12.639433 6.988236 8.073392 46 H 4.904722 7.434099 10.098587 3.923623 6.120843 47 H 6.774718 10.869690 14.500014 8.468468 9.801616 48 H 7.116435 9.900602 12.364506 6.202309 8.288774 6 7 8 9 10 6 N 0.000000 7 N 5.225364 0.000000 8 N 7.050151 2.253778 0.000000 9 N 7.614844 10.960609 13.052145 0.000000 10 C 3.212867 2.969903 4.411975 10.374920 0.000000 11 C 2.488272 4.469068 5.834432 10.046927 1.555573 12 C 3.591308 2.427730 3.601601 10.460347 1.547726 13 C 4.647681 3.294071 4.151077 11.797870 1.531821 14 C 2.992465 5.403113 6.896012 10.062950 2.546799 15 C 1.296329 4.946015 6.476566 8.869401 2.534453 16 C 5.514757 4.082653 4.243385 12.911667 2.561610 17 C 5.450044 3.619079 4.525521 12.160051 2.551309 18 C 1.380651 6.098852 7.853454 6.862628 4.405067 19 C 6.840148 4.972793 4.702735 14.201489 3.854650 20 C 6.787302 4.587939 4.959988 13.510329 3.842446 21 C 6.101794 2.198885 1.322839 12.518677 3.526187 22 C 2.315790 6.493430 7.948685 7.761828 4.760174 23 C 7.360921 5.157991 5.022185 14.445918 4.320777 24 C 2.460619 6.875495 8.792223 5.387743 5.526991 25 C 6.532719 1.321998 1.355526 12.113169 4.072704 26 C 3.739833 8.073506 9.903064 4.831535 6.815501 27 C 2.842040 6.699579 8.797247 4.832310 5.589210 28 C 4.878036 8.966047 10.884265 3.509086 7.921421 29 C 4.226332 7.747035 9.885282 3.508827 6.890268 30 C 5.071022 8.819108 10.875233 2.595990 7.952597 31 C 6.474973 9.978715 12.060598 1.158044 9.282782 32 H 3.328704 4.933721 5.913554 10.941295 2.140817 33 H 3.035365 2.721089 4.204858 9.489694 2.159667 34 H 3.997075 3.302526 3.914460 11.067861 2.200609 35 H 2.751843 5.337167 7.093666 9.272197 2.809908 36 H 4.032467 5.492053 6.787181 11.025307 2.769115 37 H 3.215187 6.409157 7.848762 10.085253 3.494348 38 H 3.798361 2.055042 4.152648 9.742044 1.936747 39 H 5.212517 3.576129 4.907210 11.446006 2.725015 40 H 7.583196 5.776617 5.184809 15.052152 4.715175 41 H 7.523298 5.202407 5.604501 13.909103 4.717944 42 H 6.401410 3.226317 2.155155 13.074485 3.916608 43 H 3.358685 7.324019 8.676300 7.724977 5.770635 44 H 7.265870 2.101910 2.150981 12.362333 4.910846 45 H 4.092467 8.464434 10.136104 5.635982 7.100390 46 H 2.469719 5.934323 8.093909 5.651557 4.806067 47 H 5.842799 9.922978 11.779057 3.488852 8.902514 48 H 4.861628 7.895512 10.096654 3.487799 7.224762 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521232 2.530150 0.000000 14 C 1.530757 3.902220 3.059918 0.000000 15 C 1.507532 2.889387 3.861650 2.489866 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548532 3.660884 1.395490 3.583311 4.888720 18 C 3.670965 4.424891 5.880404 4.269849 2.216356 19 C 4.441313 4.372702 2.449605 4.854388 5.829367 20 C 4.723041 4.816341 2.436794 4.643017 6.144891 21 C 4.797913 2.527950 3.431174 6.002974 5.393881 22 C 3.914111 4.506016 6.162183 4.777047 2.434731 23 C 5.056829 5.074231 2.788956 5.162043 6.512679 24 C 4.940031 5.572444 7.019645 5.312291 3.585314 25 C 5.598240 3.473840 4.010423 6.515945 6.180158 26 C 6.159267 6.717920 8.317094 6.569229 4.720255 27 C 5.225182 5.824354 7.024709 5.364624 4.127704 28 C 7.354372 7.857444 9.422439 7.643454 5.971425 29 C 6.588558 7.106069 8.298940 6.631641 5.513349 30 C 7.537472 8.025584 9.413564 7.669329 6.301403 31 C 8.921390 9.363547 10.722145 8.981331 7.721544 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642383 34 H 2.721651 1.089879 2.897612 4.203669 3.033283 35 H 2.160537 4.172176 3.510129 1.090486 2.737818 36 H 2.170088 4.239850 2.691129 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722434 38 H 3.227512 2.449940 2.685972 3.766270 3.750236 39 H 3.735001 3.917209 2.133553 3.577342 4.908374 40 H 5.159447 5.044434 3.426071 5.646104 6.479835 41 H 5.604009 5.735714 3.423558 5.339387 6.999059 42 H 4.942002 2.860827 3.752132 6.229919 5.528645 43 H 4.948877 5.363727 7.158861 5.825772 3.494298 44 H 6.457714 4.456933 4.797647 7.243120 7.037779 45 H 6.334152 6.888107 8.583638 6.863292 4.839145 46 H 4.580803 5.215218 6.173497 4.623044 3.727918 47 H 8.291571 8.765522 10.410279 8.612223 6.866428 48 H 7.060302 7.543166 8.550201 6.972264 6.151183 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383896 2.789571 7.991643 0.000000 20 C 2.756169 1.392114 8.106923 2.428071 0.000000 21 C 3.402088 4.185384 6.869814 4.129215 4.805175 22 C 6.652102 7.247075 1.368373 8.007709 8.521403 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910844 7.745805 1.475049 9.258111 9.116970 25 C 4.534244 4.153606 7.384475 5.130805 4.785978 26 C 9.125768 9.106618 2.508054 10.487250 10.473688 27 C 8.099198 7.516195 2.484380 9.395352 8.888530 28 C 10.321746 10.101015 3.778911 11.674642 11.479451 29 C 9.422687 8.687728 3.763800 10.700487 10.047363 30 C 10.454070 9.913446 4.266663 11.770858 11.286151 31 C 11.808068 11.139153 5.704593 13.109406 12.500487 32 H 2.765946 3.846524 4.315012 3.985862 4.811414 33 H 4.123114 4.471008 3.659662 5.449166 5.722613 34 H 2.942033 4.210161 4.680638 4.229906 5.209976 35 H 4.551617 3.774505 4.071401 5.567799 4.933591 36 H 3.381419 2.958681 5.335336 4.156486 3.803186 37 H 4.574516 4.589578 4.290068 5.532188 5.540486 38 H 3.962717 2.851587 4.917877 5.012653 4.165621 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153592 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400547 1.083203 42 H 3.335497 4.693756 7.094899 3.997528 5.205005 43 H 7.567645 8.282151 2.213682 8.914741 9.544902 44 H 5.408492 4.672908 8.125123 5.877462 5.188545 45 H 9.249215 9.498281 2.735439 10.614049 10.840230 46 H 7.330488 6.551082 2.673395 8.581723 7.912423 47 H 11.257786 11.134431 4.655195 12.619620 12.511553 48 H 9.761866 8.771604 4.633866 10.983985 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756605 8.826067 0.000000 24 C 7.934335 2.536679 9.768363 0.000000 25 C 2.091511 7.702244 5.217846 8.162804 0.000000 26 C 9.018232 3.022598 11.072163 1.401364 9.328299 27 C 8.099945 3.766747 9.714100 1.400856 7.980307 28 C 10.094510 4.404394 12.174936 2.421960 10.202410 29 C 9.280728 4.948082 10.948934 2.422023 8.981709 30 C 10.212200 5.203032 12.118498 2.791753 10.044105 31 C 11.474529 6.616784 13.395525 4.229699 11.163039 32 H 4.769773 4.230505 4.838548 5.697217 5.924846 33 H 3.245747 3.817196 6.102061 4.692285 3.888669 34 H 2.642763 4.444639 5.188142 5.971801 4.134688 35 H 6.321318 4.869950 5.694294 4.863359 6.510839 36 H 5.984571 5.798469 4.302625 6.375291 6.461717 37 H 6.875162 4.677855 5.930689 5.330828 7.535787 38 H 3.770893 5.622247 5.057093 5.622980 3.251052 39 H 4.680618 7.217162 3.372270 7.354245 4.238213 40 H 4.581338 8.524384 2.163054 9.986770 5.829425 41 H 5.641984 9.388797 2.141532 9.781212 5.300257 42 H 1.081185 6.861771 4.882279 8.273510 3.152428 43 H 7.557387 1.079922 9.796674 2.941686 8.488270 44 H 3.135850 8.551623 5.751300 8.774895 1.080504 45 H 9.162897 2.726989 11.317250 2.161990 9.694880 46 H 7.454515 4.031053 8.803273 2.146684 7.218495 47 H 10.969009 5.068215 13.169591 3.406310 11.139225 48 H 9.609849 5.890327 11.100702 3.406704 9.085810 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805517 6.152507 8.075684 7.531522 8.391743 33 H 5.792547 4.971250 6.891931 6.215558 7.072707 34 H 7.002717 6.439317 8.235067 7.760585 8.567904 35 H 6.183708 4.662349 7.124134 5.845688 6.978159 36 H 7.651009 6.349338 8.708640 7.584860 8.678713 37 H 6.461427 5.534663 7.555052 6.775391 7.690711 38 H 6.961928 5.266998 7.824676 6.356932 7.560522 39 H 8.745054 6.945518 9.631522 8.025121 9.310913 40 H 11.157696 10.230725 12.393455 11.562695 12.577947 41 H 11.162467 9.422369 12.094531 10.502165 11.793660 42 H 9.287643 8.600492 10.443544 9.835968 10.691552 43 H 2.916142 4.304225 4.246814 5.302405 5.276913 44 H 9.947105 8.448403 10.720400 9.340848 10.442159 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398325 3.329251 0.000000 34 H 9.946590 2.562208 1.782545 0.000000 35 H 8.226742 3.061651 4.269415 4.699612 0.000000 36 H 9.963275 2.502436 4.747917 4.521915 1.777485 37 H 9.003312 2.488118 4.909123 4.831506 1.774753 38 H 8.740984 4.038715 2.567895 3.507070 3.450581 39 H 10.467904 4.300905 4.513773 4.670747 3.444578 40 H 13.942988 4.520700 6.127515 4.696289 6.453956 41 H 12.943880 5.785600 6.577219 6.217413 5.484776 42 H 12.000581 4.678437 3.636494 2.534679 6.707162 43 H 6.618983 5.166604 4.632105 5.206478 5.932548 44 H 11.472979 6.864985 4.778287 5.186482 7.124799 45 H 4.587358 6.825822 5.997128 7.006795 6.639121 46 H 4.600729 5.592537 4.467586 5.939387 3.821988 47 H 2.674336 8.951068 7.786684 9.075177 8.138849 48 H 2.673181 8.067943 6.701170 8.300440 6.074093 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963694 4.801171 0.000000 39 H 3.095284 4.632508 2.390032 0.000000 40 H 4.975788 6.201095 5.988401 4.955787 0.000000 41 H 4.460366 6.230045 4.724909 2.501819 4.297649 42 H 6.205304 6.991509 4.582179 5.346306 4.212424 43 H 6.842732 5.655001 6.600568 8.272121 9.365277 44 H 7.148479 8.296887 3.768109 4.599100 6.604731 45 H 7.950749 6.661119 7.482050 9.248875 11.196680 46 H 5.533247 4.945362 4.345641 5.923607 9.468723 47 H 9.688921 8.460563 8.858969 10.691135 13.301316 48 H 7.840344 7.199141 6.449388 8.003735 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127967 0.000000 43 H 10.431173 7.512998 0.000000 44 H 5.503118 4.168857 9.340959 0.000000 45 H 11.600620 9.310550 2.267148 10.392992 0.000000 46 H 8.400479 8.022405 4.774012 7.654976 4.295394 47 H 13.147670 11.271255 4.702814 11.667713 2.461277 48 H 10.446549 10.255598 6.322273 9.330441 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617401 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6725131655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1344 232. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000804 -0.000003104 -0.000001938 2 9 0.000000520 -0.000002441 -0.000000160 3 9 -0.000000359 0.000001301 0.000000603 4 8 -0.000000253 0.000001401 0.000000650 5 7 -0.000000081 -0.000001410 0.000003401 6 7 0.000000280 -0.000000062 -0.000001563 7 7 0.000000129 0.000000391 0.000003831 8 7 0.000000295 -0.000001486 0.000005284 9 7 -0.000000547 0.000002774 -0.000001070 10 6 -0.000000154 -0.000000013 0.000000222 11 6 0.000000073 -0.000000333 -0.000001623 12 6 0.000000256 -0.000001493 0.000001375 13 6 -0.000000196 0.000000339 0.000000368 14 6 -0.000000038 0.000000993 -0.000002756 15 6 0.000000411 -0.000001197 -0.000001620 16 6 0.000000165 -0.000000832 0.000000060 17 6 -0.000000303 0.000001900 0.000000774 18 6 0.000000101 -0.000001124 -0.000001604 19 6 0.000000195 -0.000000603 0.000000267 20 6 -0.000000540 0.000002269 0.000000675 21 6 -0.000000076 -0.000001679 0.000003682 22 6 0.000000699 -0.000002870 -0.000001957 23 6 -0.000000230 0.000000955 0.000000598 24 6 0.000000084 -0.000000337 -0.000001586 25 6 -0.000000908 0.000000147 0.000005423 26 6 0.000000572 -0.000001044 -0.000001956 27 6 -0.000000141 0.000001318 -0.000001254 28 6 0.000000126 -0.000000258 -0.000001965 29 6 -0.000000218 0.000002019 -0.000000835 30 6 -0.000000187 0.000001293 -0.000001349 31 6 -0.000000421 0.000002036 -0.000001131 32 1 0.000000390 -0.000001448 -0.000001857 33 1 0.000000277 -0.000001422 0.000001599 34 1 0.000000440 -0.000002579 0.000001029 35 1 -0.000000251 0.000002009 -0.000002392 36 1 -0.000000119 0.000001481 -0.000002693 37 1 0.000000115 0.000000653 -0.000004024 38 1 -0.000000444 0.000001578 0.000001889 39 1 -0.000000637 0.000002935 0.000000814 40 1 0.000000314 -0.000001599 0.000000049 41 1 -0.000000774 0.000003505 0.000000957 42 1 0.000000450 -0.000003147 0.000003374 43 1 0.000000847 -0.000003750 -0.000002078 44 1 -0.000000535 0.000000989 0.000006230 45 1 0.000000611 -0.000002326 -0.000002333 46 1 -0.000000347 0.000001887 -0.000000758 47 1 0.000000279 -0.000000924 -0.000002137 48 1 -0.000000671 0.000003309 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001708 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 0.000000105 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=-6.11D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.80522147D-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: 0.13283 0.86717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 0.00000 2.53496 R10 2.44971 0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 R28 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 -0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64723 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 -0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 0.00000 1.87580 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 -0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 -0.00000 0.00000 1.79206 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 -0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91102 0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 -0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 0.00000 -0.00000 0.00000 0.00000 1.89917 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 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3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.089798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550684 2.613058 2 9 0 -3.555460 -0.924276 1.740456 3 9 0 -6.938796 -0.986731 -1.491136 4 8 0 -0.783505 0.306811 -1.221870 5 7 0 -2.203789 2.004655 0.784474 6 7 0 1.569206 -1.036954 0.238671 7 7 0 -1.994676 2.742603 -0.325325 8 7 0 -3.829734 3.466295 0.764791 9 7 0 8.696822 0.780393 -1.731147 10 6 0 -1.506664 -0.179496 -0.116714 11 6 0 -0.867566 -1.537864 0.290956 12 6 0 -1.387740 0.834069 1.046900 13 6 0 -2.976276 -0.397515 -0.489787 14 6 0 -0.783451 -2.491130 -0.903794 15 6 0 0.498721 -1.349534 0.899599 16 6 0 -3.934629 -0.764330 0.453200 17 6 0 -3.420326 -0.237601 -1.803042 18 6 0 2.669099 -0.932655 1.066653 19 6 0 -5.270063 -0.968431 0.152991 20 6 0 -4.752097 -0.433385 -2.158062 21 6 0 -3.306614 2.438590 1.412919 22 6 0 2.416193 -1.173724 2.389668 23 6 0 -5.651862 -0.795531 -1.168833 24 6 0 3.973885 -0.574161 0.479469 25 6 0 -2.993507 3.608019 -0.292606 26 6 0 5.158073 -0.666445 1.223112 27 6 0 4.034248 -0.131946 -0.848387 28 6 0 6.375327 -0.316914 0.660561 29 6 0 5.247059 0.218594 -1.422311 30 6 0 6.420959 0.127784 -0.666387 31 6 0 7.681620 0.489264 -1.256096 32 1 0 -1.519497 -1.969435 1.057615 33 1 0 -0.343409 1.144282 1.131729 34 1 0 -1.718788 0.407369 1.993563 35 1 0 -0.125090 -2.073243 -1.666088 36 1 0 -1.773496 -2.650976 -1.336789 37 1 0 -0.383529 -3.455382 -0.583198 38 1 0 -1.026492 1.241689 -1.341728 39 1 0 -2.695109 0.039246 -2.559143 40 1 0 -5.980299 -1.248895 0.920519 41 1 0 -5.093698 -0.310261 -3.178590 42 1 0 -3.674669 1.985534 2.322994 43 1 0 3.095485 -1.143370 3.228639 44 1 0 -3.115069 4.364795 -1.054185 45 1 0 5.135348 -1.025047 2.246362 46 1 0 3.117377 -0.064728 -1.421879 47 1 0 7.289545 -0.391526 1.238410 48 1 0 5.290719 0.562994 -2.449433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445015 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975464 3.364454 6.045417 2.987524 0.000000 6 N 2.561247 5.341372 8.682214 3.078008 4.876963 7 N 5.885797 4.488819 6.301695 2.864230 1.349055 8 N 7.044981 4.506025 5.880893 4.817538 2.186429 9 N 9.345260 12.848204 15.736991 9.505801 11.253910 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114855 6.351333 2.387160 3.818179 12 C 3.569776 2.876075 6.369549 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138976 6.363682 2.815962 5.007962 15 C 1.744572 4.162243 7.820735 2.981310 4.308990 16 C 5.225166 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633581 18 C 2.535022 6.260928 9.942678 4.323666 5.696706 19 C 6.536532 2.337062 2.342682 4.862683 4.317412 20 C 7.373673 4.107476 2.352155 4.144160 4.593084 21 C 5.820156 3.387930 5.775733 4.225242 1.341441 22 C 1.715290 6.012016 10.129729 5.047104 5.832922 23 C 7.480435 3.588236 1.340386 4.991880 4.852386 24 C 3.981069 7.642232 11.096851 5.128687 6.701267 25 C 7.009102 4.999083 6.173613 4.079904 2.086752 26 C 4.698521 8.732685 12.401772 6.498270 7.843736 27 C 4.972870 8.058137 11.025039 4.852087 6.792968 28 C 6.073786 10.007777 13.503493 7.428422 8.888547 29 C 6.290299 9.423035 12.245513 6.034539 7.973396 30 C 6.755977 10.316427 13.431508 7.228065 8.945051 31 C 8.189678 11.715349 14.696610 8.467160 10.206941 32 H 2.789426 2.388258 6.068825 3.304396 4.041813 33 H 3.266477 3.868689 7.410787 2.536626 2.078904 34 H 3.217343 2.282697 6.429240 3.350206 2.061176 35 H 4.400418 4.969116 6.902007 2.509083 5.191868 36 H 4.818658 3.953015 5.428983 3.121184 5.134180 37 H 3.891862 4.676218 7.063293 3.836923 5.915731 38 H 5.159596 4.537284 6.320088 0.973348 2.547328 39 H 6.418896 4.489447 4.494679 2.348216 3.909475 40 H 6.953987 2.580216 2.608357 5.832385 4.986594 41 H 8.325985 5.190396 2.590270 4.773604 5.423677 42 H 5.677665 2.969942 5.834078 4.872680 2.128591 43 H 2.451438 6.818927 11.089978 6.079196 6.630710 44 H 7.964972 5.998186 6.591710 4.683113 3.127517 45 H 4.424201 8.706103 12.639434 6.988225 8.073360 46 H 4.904723 7.434106 10.098588 3.923636 6.120878 47 H 6.774718 10.869683 14.500012 8.468458 9.801588 48 H 7.116436 9.900607 12.364506 6.202317 8.288799 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050148 2.253778 0.000000 9 N 7.614844 10.960600 13.052141 0.000000 10 C 3.212866 2.969905 4.411971 10.374918 0.000000 11 C 2.488272 4.469069 5.834429 10.046926 1.555573 12 C 3.591307 2.427730 3.601601 10.460345 1.547726 13 C 4.647681 3.294075 4.151070 11.797867 1.531821 14 C 2.992466 5.403115 6.896007 10.062950 2.546799 15 C 1.296329 4.946013 6.476565 8.869401 2.534453 16 C 5.514756 4.082658 4.243381 12.911665 2.561610 17 C 5.450045 3.619080 4.525508 12.160048 2.551310 18 C 1.380651 6.098846 7.853452 6.862628 4.405066 19 C 6.840148 4.972798 4.702727 14.201487 3.854650 20 C 6.787303 4.587940 4.959972 13.510327 3.842446 21 C 6.101793 2.198885 1.322839 12.518676 3.526183 22 C 2.315790 6.493425 7.948685 7.761830 4.760174 23 C 7.360922 5.157994 5.022171 14.445915 4.320777 24 C 2.460619 6.875488 8.792221 5.387743 5.526990 25 C 6.532715 1.321998 1.355526 12.113161 4.072703 26 C 3.739835 8.073480 9.903043 4.831535 6.815495 27 C 2.842036 6.699594 8.797266 4.832310 5.589215 28 C 4.878037 8.966023 10.884245 3.509087 7.921416 29 C 4.226330 7.747046 9.885299 3.508827 6.890271 30 C 5.071021 8.819100 10.875230 2.595990 7.952596 31 C 6.474973 9.978706 12.060595 1.158044 9.282780 32 H 3.328704 4.933722 5.913552 10.941294 2.140817 33 H 3.035364 2.721088 4.204860 9.489692 2.159667 34 H 3.997075 3.302526 3.914461 11.067861 2.200609 35 H 2.751843 5.337169 7.093661 9.272195 2.809908 36 H 4.032468 5.492055 6.787176 11.025306 2.769115 37 H 3.215189 6.409158 7.848758 10.085254 3.494348 38 H 3.798358 2.055042 4.152644 9.742037 1.936747 39 H 5.212519 3.576127 4.907196 11.446003 2.725015 40 H 7.583195 5.776622 5.184804 15.052150 4.715175 41 H 7.523300 5.202406 5.604483 13.909100 4.717944 42 H 6.401410 3.226317 2.155155 13.074488 3.916603 43 H 3.358685 7.324015 8.676302 7.724980 5.770635 44 H 7.265865 2.101910 2.150981 12.362322 4.910845 45 H 4.092473 8.464396 10.136068 5.635982 7.100381 46 H 2.469713 5.934360 8.093948 5.651556 4.806077 47 H 5.842802 9.922943 11.779026 3.488852 8.902506 48 H 4.861625 7.895537 10.096684 3.487798 7.224769 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059919 0.000000 15 C 1.507532 2.889386 3.861650 2.489866 0.000000 16 C 3.167263 3.064964 1.393635 3.840988 4.494032 17 C 3.548535 3.660882 1.395490 3.583315 4.888721 18 C 3.670965 4.424890 5.880404 4.269849 2.216357 19 C 4.441314 4.372701 2.449605 4.854388 5.829368 20 C 4.723044 4.816339 2.436794 4.643021 6.144892 21 C 4.797910 2.527950 3.431167 6.002969 5.393881 22 C 3.914111 4.506014 6.162182 4.777047 2.434731 23 C 5.056830 5.074230 2.788956 5.162046 6.512680 24 C 4.940031 5.572442 7.019644 5.312291 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180157 26 C 6.159270 6.717906 8.317090 6.569240 4.720258 27 C 5.225178 5.824368 7.024712 5.364611 4.127703 28 C 7.354374 7.857431 9.422435 7.643463 5.971427 29 C 6.588555 7.106080 8.298941 6.631630 5.513347 30 C 7.537472 8.025583 9.413563 7.669329 6.301404 31 C 8.921390 9.363545 10.722143 8.981331 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897611 4.203669 3.033283 35 H 2.160537 4.172176 3.510130 1.090486 2.737817 36 H 2.170088 4.239850 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722434 38 H 3.227511 2.449939 2.685973 3.766270 3.750234 39 H 3.735004 3.917207 2.133553 3.577348 4.908376 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604012 5.735712 3.423558 5.339393 6.999062 42 H 4.941998 2.860827 3.752122 6.229914 5.528645 43 H 4.948877 5.363726 7.158861 5.825772 3.494298 44 H 6.457713 4.456933 4.797646 7.243119 7.037777 45 H 6.334158 6.888083 8.583633 6.863313 4.839150 46 H 4.580797 5.215245 6.173504 4.623018 3.727914 47 H 8.291575 8.765502 10.410273 8.612238 6.866430 48 H 7.060297 7.543185 8.550204 6.972246 6.151180 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383896 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402082 4.185372 6.869813 4.129206 4.805160 22 C 6.652101 7.247076 1.368373 8.007709 8.521404 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745805 1.475049 9.258110 9.116970 25 C 4.534245 4.153599 7.384471 5.130805 4.785970 26 C 9.125764 9.106616 2.508054 10.487248 10.473687 27 C 8.099200 7.516197 2.484381 9.395354 8.888530 28 C 10.321742 10.101012 3.778911 11.674639 11.479449 29 C 9.422689 8.687729 3.763800 10.700488 10.047363 30 C 10.454068 9.913445 4.266663 11.770857 11.286150 31 C 11.808066 11.139151 5.704593 13.109405 12.500485 32 H 2.765946 3.846526 4.315012 3.985862 4.811417 33 H 4.123114 4.471007 3.659659 5.449166 5.722612 34 H 2.942032 4.210159 4.680638 4.229904 5.209974 35 H 4.551617 3.774509 4.071401 5.567800 4.933595 36 H 3.381418 2.958686 5.335336 4.156487 3.803191 37 H 4.574515 4.589582 4.290070 5.532188 5.540491 38 H 3.962718 2.851587 4.917872 5.012655 4.165621 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400547 1.083203 42 H 3.335486 4.693740 7.094901 3.997513 5.204987 43 H 7.567644 8.282152 2.213682 8.914741 9.544903 44 H 5.408495 4.672903 8.125118 5.877463 5.188539 45 H 9.249209 9.498279 2.735440 10.614046 10.840229 46 H 7.330494 6.551086 2.673395 8.581727 7.912426 47 H 11.257780 11.134427 4.655195 12.619615 12.511551 48 H 9.761870 8.771606 4.633866 10.983987 10.096326 21 22 23 24 25 21 C 0.000000 22 C 6.837643 0.000000 23 C 4.756592 8.826068 0.000000 24 C 7.934334 2.536680 9.768363 0.000000 25 C 2.091511 7.702241 5.217842 8.162798 0.000000 26 C 9.018214 3.022597 11.072161 1.401364 9.328274 27 C 8.099964 3.766750 9.714101 1.400856 7.980324 28 C 10.094494 4.404393 12.174934 2.421961 10.202385 29 C 9.280745 4.948084 10.948935 2.422024 8.981723 30 C 10.212199 5.203033 12.118497 2.791753 10.044099 31 C 11.474528 6.616786 13.395524 4.229699 11.163032 32 H 4.769770 4.230505 4.838550 5.697217 5.924845 33 H 3.245749 3.817194 6.102060 4.692282 3.888669 34 H 2.642763 4.444639 5.188139 5.971801 4.134688 35 H 6.321314 4.869950 5.694297 4.863359 6.510837 36 H 5.984565 5.798470 4.302629 6.375291 6.461715 37 H 6.875158 4.677856 5.930692 5.330831 7.535785 38 H 3.770889 5.622244 5.057094 5.622975 3.251049 39 H 4.680605 7.217163 3.372270 7.354245 4.238203 40 H 4.581331 8.524384 2.163054 9.986770 5.829426 41 H 5.641968 9.388799 2.141532 9.781212 5.300247 42 H 1.081185 6.861775 4.882261 8.273512 3.152428 43 H 7.557390 1.079922 9.796675 2.941687 8.488268 44 H 3.135850 8.551619 5.751298 8.774888 1.080504 45 H 9.162866 2.726984 11.317249 2.161991 9.694841 46 H 7.454551 4.031057 8.803275 2.146684 7.218533 47 H 10.968983 5.068214 13.169588 3.406310 11.139189 48 H 9.609877 5.890330 11.100703 3.406705 9.085839 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805520 6.152503 8.075687 7.531519 8.391743 33 H 5.792528 4.971267 6.891916 6.215573 7.072706 34 H 7.002705 6.439329 8.235057 7.760596 8.567904 35 H 6.183718 4.662335 7.124142 5.845676 6.978158 36 H 7.651020 6.349326 8.708649 7.584849 8.678712 37 H 6.461446 5.534646 7.555068 6.775377 7.690713 38 H 6.961913 5.267006 7.824662 6.356938 7.560516 39 H 8.745051 6.945520 9.631519 8.025122 9.310911 40 H 11.157694 10.230726 12.393452 11.562696 12.577946 41 H 11.162467 9.422370 12.094530 10.502164 11.793659 42 H 9.287629 8.600511 10.443532 9.835986 10.691555 43 H 2.916139 4.304230 4.246813 5.302410 5.276916 44 H 9.947077 8.448419 10.720372 9.340861 10.442150 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398324 3.329251 0.000000 34 H 9.946590 2.562208 1.782545 0.000000 35 H 8.226740 3.061651 4.269416 4.699612 0.000000 36 H 9.963274 2.502436 4.747917 4.521915 1.777485 37 H 9.003314 2.488117 4.909123 4.831506 1.774753 38 H 8.740978 4.038715 2.567894 3.507069 3.450581 39 H 10.467901 4.300908 4.513772 4.670745 3.444584 40 H 13.942987 4.520700 6.127515 4.696287 6.453957 41 H 12.943878 5.785604 6.577218 6.217410 5.484783 42 H 12.000584 4.678433 3.636497 2.534680 6.707157 43 H 6.618986 5.166603 4.632103 5.206479 5.932548 44 H 11.472969 6.864985 4.778287 5.186482 7.124798 45 H 4.587358 6.825829 5.997097 7.006775 6.639140 46 H 4.600729 5.592530 4.467623 5.939411 3.821958 47 H 2.674336 8.951072 7.786660 9.075161 8.138863 48 H 2.673181 8.067938 6.701194 8.300458 6.074073 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963695 4.801171 0.000000 39 H 3.095289 4.632514 2.390031 0.000000 40 H 4.975788 6.201095 5.988403 4.955787 0.000000 41 H 4.460373 6.230051 4.724910 2.501819 4.297649 42 H 6.205296 6.991503 4.582176 5.346292 4.212410 43 H 6.842732 5.655002 6.600565 8.272121 9.365277 44 H 7.148478 8.296886 3.768107 4.599091 6.604734 45 H 7.950769 6.661151 7.482029 9.248873 11.196676 46 H 5.533222 4.945327 4.345665 5.923611 9.468726 47 H 9.688935 8.460587 8.858949 10.691131 13.301311 48 H 7.840325 7.199116 6.449402 8.003736 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127948 0.000000 43 H 10.431174 7.513004 0.000000 44 H 5.503110 4.168857 9.340956 0.000000 45 H 11.600621 9.310524 2.267137 10.392949 0.000000 46 H 8.400481 8.022439 4.774020 7.655015 4.295394 47 H 13.147669 11.271234 4.702810 11.667672 2.461276 48 H 10.446548 10.255625 6.322280 9.330471 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728195274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3686 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2308 2046. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 -0.000003161 -0.000001996 2 9 0.000000520 -0.000002427 -0.000000119 3 9 -0.000000280 0.000001286 0.000000622 4 8 -0.000000320 0.000001420 0.000000671 5 7 0.000000070 -0.000001148 0.000003101 6 7 0.000000160 -0.000000158 -0.000001529 7 7 -0.000000316 0.000000252 0.000003937 8 7 -0.000000074 -0.000001271 0.000005294 9 7 -0.000000465 0.000002770 -0.000001096 10 6 -0.000000006 0.000000008 0.000000232 11 6 0.000000205 -0.000000426 -0.000001558 12 6 0.000000207 -0.000001437 0.000001475 13 6 -0.000000052 0.000000356 0.000000366 14 6 -0.000000039 0.000001028 -0.000002733 15 6 0.000000290 -0.000001120 -0.000001641 16 6 0.000000126 -0.000000883 0.000000145 17 6 -0.000000453 0.000001915 0.000000616 18 6 0.000000377 -0.000001123 -0.000001674 19 6 0.000000089 -0.000000604 0.000000205 20 6 -0.000000512 0.000002254 0.000000758 21 6 0.000000116 -0.000001962 0.000003909 22 6 0.000000674 -0.000002766 -0.000001983 23 6 -0.000000232 0.000000991 0.000000524 24 6 0.000000124 -0.000000321 -0.000001580 25 6 -0.000000299 0.000000096 0.000005252 26 6 0.000000355 -0.000001115 -0.000002002 27 6 -0.000000168 0.000001318 -0.000001061 28 6 0.000000183 -0.000000329 -0.000001903 29 6 -0.000000353 0.000002103 -0.000000895 30 6 -0.000000148 0.000001288 -0.000001334 31 6 -0.000000442 0.000002057 -0.000001142 32 1 0.000000395 -0.000001429 -0.000001914 33 1 0.000000195 -0.000001433 0.000001585 34 1 0.000000455 -0.000002591 0.000001044 35 1 -0.000000256 0.000002005 -0.000002402 36 1 -0.000000139 0.000001477 -0.000002704 37 1 0.000000112 0.000000658 -0.000004027 38 1 -0.000000433 0.000001539 0.000001883 39 1 -0.000000634 0.000002907 0.000000820 40 1 0.000000323 -0.000001595 0.000000055 41 1 -0.000000757 0.000003483 0.000000988 42 1 0.000000424 -0.000003145 0.000003444 43 1 0.000000882 -0.000003742 -0.000002045 44 1 -0.000000599 0.000001031 0.000006220 45 1 0.000000633 -0.000002390 -0.000002393 46 1 -0.000000344 0.000001954 -0.000000746 47 1 0.000000320 -0.000000992 -0.000002165 48 1 -0.000000658 0.000003374 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000014 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= -2.96D-11 DEPred=-6.09D-11 R= 4.85D-01 Trust test= 4.85D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.70731508D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 -0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.229099D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550691 2.613056 2 9 0 -3.555458 -0.924278 1.740457 3 9 0 -6.938798 -0.986722 -1.491131 4 8 0 -0.783505 0.306807 -1.221872 5 7 0 -2.203785 2.004653 0.784472 6 7 0 1.569205 -1.036956 0.238671 7 7 0 -1.994671 2.742602 -0.325326 8 7 0 -3.829729 3.466294 0.764787 9 7 0 8.696819 0.780403 -1.731145 10 6 0 -1.506664 -0.179498 -0.116715 11 6 0 -0.867566 -1.537867 0.290954 12 6 0 -1.387737 0.834067 1.046899 13 6 0 -2.976276 -0.397516 -0.489787 14 6 0 -0.783453 -2.491133 -0.903796 15 6 0 0.498720 -1.349538 0.899598 16 6 0 -3.934628 -0.764330 0.453201 17 6 0 -3.420328 -0.237599 -1.803041 18 6 0 2.669098 -0.932658 1.066653 19 6 0 -5.270063 -0.968428 0.152994 20 6 0 -4.752099 -0.433381 -2.158059 21 6 0 -3.306610 2.438588 1.412916 22 6 0 2.416192 -1.173730 2.389668 23 6 0 -5.651864 -0.795525 -1.168829 24 6 0 3.973884 -0.574161 0.479469 25 6 0 -2.993501 3.608018 -0.292608 26 6 0 5.158071 -0.666437 1.223115 27 6 0 4.034248 -0.131952 -0.848388 28 6 0 6.375324 -0.316904 0.660564 29 6 0 5.247057 0.218591 -1.422312 30 6 0 6.420957 0.127788 -0.666386 31 6 0 7.681617 0.489272 -1.256094 32 1 0 -1.519498 -1.969437 1.057614 33 1 0 -0.343406 1.144279 1.131727 34 1 0 -1.718785 0.407367 1.993562 35 1 0 -0.125090 -2.073247 -1.666089 36 1 0 -1.773497 -2.650977 -1.336791 37 1 0 -0.383532 -3.455385 -0.583199 38 1 0 -1.026490 1.241686 -1.341729 39 1 0 -2.695111 0.039248 -2.559143 40 1 0 -5.980299 -1.248891 0.920523 41 1 0 -5.093702 -0.310254 -3.178587 42 1 0 -3.674667 1.985533 2.322991 43 1 0 3.095485 -1.143378 3.228639 44 1 0 -3.115062 4.364794 -1.054187 45 1 0 5.135345 -1.025035 2.246366 46 1 0 3.117377 -0.064740 -1.421882 47 1 0 7.289542 -0.391510 1.238415 48 1 0 5.290718 0.562987 -2.449435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445013 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531295 4.239657 6.295503 0.000000 5 N 4.975466 3.364456 6.045415 2.987523 0.000000 6 N 2.561247 5.341370 8.682215 3.078007 4.876960 7 N 5.885798 4.488822 6.301695 2.864229 1.349055 8 N 7.044983 4.506026 5.880887 4.817536 2.186429 9 N 9.345260 12.848200 15.736990 9.505798 11.253901 10 C 3.802589 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114854 6.351334 2.387160 3.818179 12 C 3.569777 2.876076 6.369548 2.406330 1.450888 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138976 6.363685 2.815962 5.007962 15 C 1.744572 4.162242 7.820735 2.981311 4.308989 16 C 5.225165 1.351436 3.585376 3.725961 3.282198 17 C 6.219565 3.611948 3.610832 2.754446 3.633579 18 C 2.535022 6.260926 9.942679 4.323666 5.696702 19 C 6.536531 2.337062 2.342681 4.862683 4.317411 20 C 7.373674 4.107476 2.352155 4.144160 4.593082 21 C 5.820157 3.387931 5.775728 4.225241 1.341441 22 C 1.715290 6.012014 10.129729 5.047105 5.832921 23 C 7.480434 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642229 11.096851 5.128685 6.701262 25 C 7.009103 4.999085 6.173610 4.079902 2.086751 26 C 4.698521 8.732681 12.401772 6.498268 7.843727 27 C 4.972870 8.058135 11.025039 4.852086 6.792965 28 C 6.073786 10.007773 13.503492 7.428419 8.888538 29 C 6.290299 9.423032 12.245513 6.034537 7.973391 30 C 6.755977 10.316424 13.431508 7.228062 8.945043 31 C 8.189678 11.715345 14.696610 8.467157 10.206933 32 H 2.789426 2.388257 6.068826 3.304396 4.041813 33 H 3.266479 3.868690 7.410786 2.536626 2.078904 34 H 3.217345 2.282697 6.429238 3.350206 2.061176 35 H 4.400417 4.969116 6.902011 2.509083 5.191868 36 H 4.818657 3.953016 5.428987 3.121183 5.134180 37 H 3.891861 4.676217 7.063296 3.836923 5.915730 38 H 5.159597 4.537284 6.320088 0.973348 2.547327 39 H 6.418897 4.489447 4.494680 2.348216 3.909473 40 H 6.953985 2.580216 2.608357 5.832385 4.986593 41 H 8.325986 5.190396 2.590270 4.773604 5.423675 42 H 5.677667 2.969942 5.834070 4.872678 2.128591 43 H 2.451438 6.818925 11.089977 6.079197 6.630710 44 H 7.964974 5.998188 6.591708 4.683112 3.127517 45 H 4.424201 8.706100 12.639434 6.988223 8.073350 46 H 4.904724 7.434105 10.098589 3.923637 6.120878 47 H 6.774718 10.869679 14.500012 8.468455 9.801577 48 H 7.116436 9.900605 12.364506 6.202315 8.288795 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050145 2.253778 0.000000 9 N 7.614844 10.960589 13.052130 0.000000 10 C 3.212865 2.969905 4.411970 10.374914 0.000000 11 C 2.488272 4.469069 5.834428 10.046926 1.555572 12 C 3.591304 2.427730 3.601601 10.460339 1.547726 13 C 4.647681 3.294075 4.151067 11.797865 1.531821 14 C 2.992467 5.403115 6.896006 10.062952 2.546799 15 C 1.296329 4.946013 6.476564 8.869401 2.534453 16 C 5.514755 4.082660 4.243379 12.911662 2.561610 17 C 5.450045 3.619080 4.525503 12.160047 2.551310 18 C 1.380651 6.098842 7.853449 6.862628 4.405065 19 C 6.840148 4.972799 4.702724 14.201485 3.854650 20 C 6.787304 4.587939 4.959966 13.510326 3.842446 21 C 6.101789 2.198885 1.322839 12.518667 3.526182 22 C 2.315790 6.493424 7.948685 7.761830 4.760174 23 C 7.360922 5.157994 5.022166 14.445914 4.320777 24 C 2.460618 6.875482 8.792216 5.387743 5.526988 25 C 6.532711 1.321998 1.355526 12.113149 4.072702 26 C 3.739836 8.073470 9.903034 4.831535 6.815493 27 C 2.842036 6.699590 8.797263 4.832310 5.589213 28 C 4.878038 8.966012 10.884235 3.509087 7.921413 29 C 4.226329 7.747040 9.885294 3.508827 6.890269 30 C 5.071021 8.819091 10.875221 2.595990 7.952593 31 C 6.474973 9.978696 12.060585 1.158044 9.282777 32 H 3.328705 4.933723 5.913551 10.941294 2.140817 33 H 3.035360 2.721087 4.204860 9.489684 2.159667 34 H 3.997073 3.302526 3.914461 11.067855 2.200609 35 H 2.751844 5.337169 7.093660 9.272197 2.809909 36 H 4.032469 5.492055 6.787174 11.025307 2.769114 37 H 3.215191 6.409158 7.848757 10.085259 3.494348 38 H 3.798356 2.055041 4.152642 9.742031 1.936747 39 H 5.212520 3.576126 4.907190 11.446002 2.725015 40 H 7.583195 5.776624 5.184802 15.052148 4.715175 41 H 7.523302 5.202405 5.604475 13.909101 4.717944 42 H 6.401408 3.226317 2.155155 13.074480 3.916601 43 H 3.358685 7.324014 8.676302 7.724981 5.770635 44 H 7.265862 2.101910 2.150981 12.362309 4.910845 45 H 4.092474 8.464385 10.136058 5.635982 7.100378 46 H 2.469712 5.934360 8.093948 5.651556 4.806077 47 H 5.842802 9.922930 11.779013 3.488852 8.902503 48 H 4.861624 7.895533 10.096681 3.487798 7.224767 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507532 2.889386 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840989 4.494031 17 C 3.548536 3.660882 1.395490 3.583317 4.888722 18 C 3.670965 4.424887 5.880403 4.269850 2.216357 19 C 4.441314 4.372700 2.449605 4.854390 5.829367 20 C 4.723045 4.816338 2.436794 4.643024 6.144893 21 C 4.797909 2.527950 3.431164 6.002968 5.393880 22 C 3.914111 4.506013 6.162182 4.777047 2.434731 23 C 5.056831 5.074229 2.788956 5.162049 6.512680 24 C 4.940031 5.572438 7.019643 5.312293 3.585314 25 C 5.598238 3.473840 4.010421 6.515942 6.180156 26 C 6.159271 6.717899 8.317088 6.569244 4.720258 27 C 5.225178 5.824365 7.024711 5.364610 4.127702 28 C 7.354375 7.857424 9.422433 7.643466 5.971427 29 C 6.588554 7.106076 8.298940 6.631630 5.513347 30 C 7.537472 8.025577 9.413561 7.669331 6.301404 31 C 8.921389 9.363538 10.722141 8.981332 7.721543 32 H 1.095004 2.806619 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189655 2.642382 34 H 2.721651 1.089879 2.897610 4.203669 3.033283 35 H 2.160537 4.172176 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691131 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766270 3.750234 39 H 3.735005 3.917206 2.133553 3.577350 4.908378 40 H 5.159447 5.044433 3.426071 5.646106 6.479834 41 H 5.604014 5.735710 3.423558 5.339396 6.999063 42 H 4.941997 2.860827 3.752118 6.229912 5.528644 43 H 4.948877 5.363726 7.158860 5.825771 3.494298 44 H 6.457713 4.456933 4.797646 7.243118 7.037776 45 H 6.334160 6.888076 8.583631 6.863318 4.839151 46 H 4.580795 5.215245 6.173504 4.623015 3.727913 47 H 8.291575 8.765494 10.410271 8.612242 6.866430 48 H 7.060296 7.543182 8.550203 6.972244 6.151179 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383896 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402080 4.185367 6.869810 4.129203 4.805154 22 C 6.652100 7.247076 1.368373 8.007708 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745805 1.475049 9.258109 9.116970 25 C 4.534245 4.153596 7.384467 5.130805 4.785966 26 C 9.125762 9.106615 2.508054 10.487246 10.473687 27 C 8.099199 7.516197 2.484381 9.395353 8.888531 28 C 10.321740 10.101012 3.778911 11.674637 11.479449 29 C 9.422687 8.687728 3.763800 10.700487 10.047364 30 C 10.454066 9.913444 4.266663 11.770855 11.286150 31 C 11.808064 11.139150 5.704593 13.109403 12.500485 32 H 2.765945 3.846526 4.315012 3.985862 4.811417 33 H 4.123113 4.471007 3.659656 5.449165 5.722611 34 H 2.942031 4.210158 4.680636 4.229903 5.209972 35 H 4.551619 3.774512 4.071402 5.567803 4.933599 36 H 3.381420 2.958688 5.335337 4.156489 3.803194 37 H 4.574515 4.589584 4.290072 5.532189 5.540494 38 H 3.962719 2.851588 4.917871 5.012655 4.165622 39 H 3.355049 1.083638 6.547193 3.873173 2.148358 40 H 2.153591 3.872204 8.656410 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400547 1.083203 42 H 3.335482 4.693735 7.094898 3.997507 5.204980 43 H 7.567643 8.282152 2.213682 8.914740 9.544903 44 H 5.408496 4.672901 8.125114 5.877464 5.188536 45 H 9.249207 9.498279 2.735440 10.614044 10.840229 46 H 7.330494 6.551087 2.673395 8.581726 7.912427 47 H 11.257777 11.134426 4.655195 12.619613 12.511550 48 H 9.761868 8.771606 4.633866 10.983986 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837643 0.000000 23 C 4.756586 8.826067 0.000000 24 C 7.934329 2.536680 9.768362 0.000000 25 C 2.091511 7.702240 5.217839 8.162792 0.000000 26 C 9.018206 3.022596 11.072161 1.401364 9.328264 27 C 8.099961 3.766751 9.714101 1.400856 7.980320 28 C 10.094485 4.404393 12.174934 2.421961 10.202374 29 C 9.280740 4.948085 10.948934 2.422024 8.981717 30 C 10.212192 5.203033 12.118497 2.791753 10.044089 31 C 11.474520 6.616786 13.395523 4.229699 11.163021 32 H 4.769770 4.230505 4.838550 5.697218 5.924845 33 H 3.245749 3.817193 6.102059 4.692277 3.888669 34 H 2.642764 4.444638 5.188138 5.971797 4.134688 35 H 6.321313 4.869950 5.694301 4.863360 6.510837 36 H 5.984564 5.798470 4.302632 6.375292 6.461714 37 H 6.875157 4.677857 5.930694 5.330834 7.535784 38 H 3.770887 5.622243 5.057095 5.622971 3.251047 39 H 4.680600 7.217164 3.372270 7.354245 4.238199 40 H 4.581328 8.524382 2.163054 9.986768 5.829427 41 H 5.641961 9.388799 2.141532 9.781213 5.300242 42 H 1.081185 6.861775 4.882253 8.273508 3.152428 43 H 7.557391 1.079922 9.796674 2.941687 8.488268 44 H 3.135850 8.551618 5.751296 8.774881 1.080504 45 H 9.162857 2.726984 11.317248 2.161991 9.694829 46 H 7.454552 4.031058 8.803275 2.146684 7.218534 47 H 10.968972 5.068213 13.169587 3.406310 11.139175 48 H 9.609874 5.890331 11.100702 3.406705 9.085834 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805521 6.152502 8.075688 7.531518 8.391743 33 H 5.792520 4.971264 6.891907 6.215568 7.072699 34 H 7.002699 6.439327 8.235051 7.760592 8.567899 35 H 6.183721 4.662334 7.124145 5.845675 6.978159 36 H 7.651023 6.349325 8.708652 7.584848 8.678713 37 H 6.461452 5.534647 7.555074 6.775378 7.690717 38 H 6.961907 5.267004 7.824656 6.356935 7.560511 39 H 8.745052 6.945521 9.631519 8.025122 9.310911 40 H 11.157692 10.230725 12.393450 11.562694 12.577944 41 H 11.162468 9.422371 12.094531 10.502165 11.793660 42 H 9.287623 8.600509 10.443525 9.835982 10.691549 43 H 2.916138 4.304231 4.246812 5.302411 5.276916 44 H 9.947066 8.448415 10.720360 9.340855 10.442140 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398316 3.329251 0.000000 34 H 9.946584 2.562209 1.782545 0.000000 35 H 8.226742 3.061651 4.269415 4.699612 0.000000 36 H 9.963276 2.502436 4.747916 4.521915 1.777485 37 H 9.003318 2.488117 4.909123 4.831507 1.774753 38 H 8.740972 4.038715 2.567893 3.507068 3.450581 39 H 10.467901 4.300908 4.513771 4.670744 3.444588 40 H 13.942984 4.520700 6.127514 4.696286 6.453959 41 H 12.943879 5.785604 6.577217 6.217408 5.484787 42 H 12.000577 4.678432 3.636498 2.534680 6.707156 43 H 6.618987 5.166603 4.632103 5.206478 5.932547 44 H 11.472957 6.864985 4.778286 5.186482 7.124797 45 H 4.587358 6.825831 5.997087 7.006768 6.639144 46 H 4.600729 5.592529 4.467623 5.939411 3.821953 47 H 2.674336 8.951073 7.786650 9.075153 8.138866 48 H 2.673181 8.067936 6.701191 8.300456 6.074071 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963695 4.801171 0.000000 39 H 3.095291 4.632516 2.390032 0.000000 40 H 4.975790 6.201096 5.988404 4.955787 0.000000 41 H 4.460376 6.230055 4.724910 2.501819 4.297649 42 H 6.205294 6.991502 4.582174 5.346287 4.212405 43 H 6.842732 5.655002 6.600566 8.272123 9.365275 44 H 7.148476 8.296885 3.768105 4.599088 6.604735 45 H 7.950774 6.661160 7.482023 9.248874 11.196674 46 H 5.533219 4.945324 4.345665 5.923613 9.468726 47 H 9.688939 8.460595 8.858942 10.691131 13.301309 48 H 7.840323 7.199115 6.449400 8.003737 11.902744 41 42 43 44 45 41 H 0.000000 42 H 6.127940 0.000000 43 H 10.431175 7.513004 0.000000 44 H 5.503105 4.168857 9.340956 0.000000 45 H 11.600622 9.310516 2.267134 10.392937 0.000000 46 H 8.400482 8.022440 4.774022 7.655016 4.295394 47 H 13.147670 11.271225 4.702809 11.667658 2.461276 48 H 10.446549 10.255623 6.322282 9.330466 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730793356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1537 403. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000748 -0.000003158 -0.000002013 2 9 0.000000503 -0.000002409 -0.000000128 3 9 -0.000000257 0.000001261 0.000000613 4 8 -0.000000329 0.000001412 0.000000679 5 7 0.000000138 -0.000001107 0.000003038 6 7 0.000000070 -0.000000249 -0.000001548 7 7 -0.000000427 0.000000244 0.000003969 8 7 -0.000000145 -0.000001203 0.000005284 9 7 -0.000000438 0.000002732 -0.000001110 10 6 0.000000027 0.000000028 0.000000238 11 6 0.000000254 -0.000000462 -0.000001546 12 6 0.000000190 -0.000001418 0.000001502 13 6 -0.000000028 0.000000364 0.000000365 14 6 -0.000000031 0.000001034 -0.000002728 15 6 0.000000289 -0.000001063 -0.000001662 16 6 0.000000119 -0.000000888 0.000000182 17 6 -0.000000490 0.000001934 0.000000582 18 6 0.000000405 -0.000001121 -0.000001689 19 6 0.000000082 -0.000000610 0.000000190 20 6 -0.000000508 0.000002241 0.000000780 21 6 0.000000140 -0.000002018 0.000003947 22 6 0.000000660 -0.000002737 -0.000001921 23 6 -0.000000228 0.000000988 0.000000507 24 6 0.000000141 -0.000000312 -0.000001568 25 6 -0.000000196 0.000000067 0.000005226 26 6 0.000000368 -0.000001153 -0.000001985 27 6 -0.000000181 0.000001372 -0.000001065 28 6 0.000000210 -0.000000343 -0.000002010 29 6 -0.000000262 0.000002136 -0.000000851 30 6 -0.000000064 0.000001299 -0.000001373 31 6 -0.000000606 0.000002045 -0.000001068 32 1 0.000000399 -0.000001425 -0.000001928 33 1 0.000000181 -0.000001437 0.000001586 34 1 0.000000456 -0.000002589 0.000001038 35 1 -0.000000261 0.000002006 -0.000002403 36 1 -0.000000146 0.000001476 -0.000002706 37 1 0.000000112 0.000000663 -0.000004030 38 1 -0.000000441 0.000001529 0.000001879 39 1 -0.000000631 0.000002910 0.000000825 40 1 0.000000325 -0.000001602 0.000000055 41 1 -0.000000752 0.000003475 0.000000993 42 1 0.000000420 -0.000003152 0.000003469 43 1 0.000000892 -0.000003736 -0.000002037 44 1 -0.000000608 0.000001041 0.000006224 45 1 0.000000627 -0.000002406 -0.000002404 46 1 -0.000000363 0.000001976 -0.000000739 47 1 0.000000311 -0.000001018 -0.000002167 48 1 -0.000000671 0.000003383 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001708 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 0.000000047 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 Trust test= 0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.92670027D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63071 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64723 0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 -0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 -0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 -0.00000 -0.00000 2.18058 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A47 2.20333 0.00000 0.00000 -0.00000 -0.00000 2.20333 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 -0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12638 0.00000 0.00000 -0.00000 -0.00000 2.12638 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A54 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A59 2.25225 0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11792 -0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09284 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 0.00000 -0.00001 -0.00001 3.12659 D5 -2.90006 -0.00000 0.00000 -0.00001 -0.00001 -2.90007 D6 -0.82120 0.00000 0.00000 -0.00001 -0.00001 -0.82121 D7 1.30089 0.00000 0.00000 -0.00001 -0.00001 1.30088 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00001 0.00001 -1.01989 D11 1.05744 0.00000 0.00000 0.00001 0.00001 1.05745 D12 3.12680 0.00000 0.00000 0.00001 0.00001 3.12681 D13 1.96644 0.00000 0.00000 0.00002 0.00002 1.96646 D14 -2.23941 0.00000 0.00000 0.00002 0.00002 -2.23940 D15 -0.17005 0.00000 0.00000 0.00002 0.00002 -0.17003 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 -0.00001 -0.00001 -3.01906 D19 0.12971 0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14030 0.00000 0.00000 0.00001 0.00001 3.14030 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 0.00000 0.00000 -0.00000 -0.00000 -0.92874 D31 1.22458 -0.00000 0.00000 -0.00000 -0.00000 1.22457 D32 -3.00909 0.00000 0.00000 -0.00000 -0.00000 -3.00910 D33 -2.99482 0.00000 0.00000 -0.00000 -0.00000 -2.99482 D34 -0.84151 -0.00000 0.00000 -0.00000 -0.00000 -0.84151 D35 1.20801 0.00000 0.00000 -0.00000 -0.00000 1.20801 D36 1.16520 -0.00000 0.00000 -0.00000 -0.00000 1.16520 D37 -2.96467 -0.00000 0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91515 -0.00000 0.00000 -0.00000 -0.00000 -0.91516 D39 1.29056 -0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 0.00000 0.00000 -0.78986 D41 -2.90113 -0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 0.00000 0.00000 0.00000 0.00000 -2.94487 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25789 D44 -0.85338 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 -0.00000 0.00000 0.00000 0.00000 1.25941 D48 -3.04263 -0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00001 0.00001 0.10023 D50 1.18224 0.00000 0.00000 0.00001 0.00001 1.18225 D51 -1.95810 0.00000 0.00000 0.00001 0.00001 -1.95808 D52 -0.93657 -0.00000 0.00000 0.00001 0.00001 -0.93656 D53 2.20628 0.00000 0.00000 0.00001 0.00001 2.20629 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99502 D56 -3.08735 0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06298 -0.00000 0.00000 -0.00000 -0.00000 -1.06299 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02672 D60 -3.12884 -0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 -0.00000 0.00000 -0.00000 -0.00000 1.05320 D62 -1.03913 -0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86192 0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28298 0.00000 0.00000 -0.00001 -0.00001 -1.28299 D65 -2.25666 0.00000 0.00000 -0.00000 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D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 -0.00000 0.00000 0.00001 0.00001 -3.12662 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95705 0.00000 0.00000 0.00010 0.00010 -2.95695 D90 0.18461 0.00000 0.00000 0.00009 0.00009 0.18471 D91 0.19271 0.00000 0.00000 0.00010 0.00010 0.19281 D92 -2.94882 0.00000 0.00000 0.00010 0.00010 -2.94872 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14005 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 0.00000 0.00001 0.00001 0.02111 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12056 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00001 -0.00001 3.12435 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13409 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.551867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757816 -1.550655 2.613068 2 9 0 -3.555465 -0.924250 1.740462 3 9 0 -6.938789 -0.986772 -1.491141 4 8 0 -0.783507 0.306810 -1.221873 5 7 0 -2.203798 2.004664 0.784460 6 7 0 1.569207 -1.036945 0.238677 7 7 0 -1.994699 2.742600 -0.325350 8 7 0 -3.829740 3.466308 0.764781 9 7 0 8.696830 0.780371 -1.731147 10 6 0 -1.506666 -0.179491 -0.116714 11 6 0 -0.867565 -1.537854 0.290966 12 6 0 -1.387744 0.834084 1.046893 13 6 0 -2.976276 -0.397518 -0.489788 14 6 0 -0.783450 -2.491130 -0.903776 15 6 0 0.498722 -1.349518 0.899608 16 6 0 -3.934630 -0.764325 0.453202 17 6 0 -3.420323 -0.237627 -1.803047 18 6 0 2.669101 -0.932644 1.066657 19 6 0 -5.270062 -0.968438 0.152991 20 6 0 -4.752091 -0.433423 -2.158068 21 6 0 -3.306614 2.438609 1.412914 22 6 0 2.416195 -1.173700 2.389675 23 6 0 -5.651857 -0.795559 -1.168836 24 6 0 3.973887 -0.574156 0.479471 25 6 0 -2.993525 3.608020 -0.292627 26 6 0 5.158087 -0.666539 1.223083 27 6 0 4.034239 -0.131849 -0.848354 28 6 0 6.375342 -0.317013 0.660531 29 6 0 5.247050 0.218687 -1.422278 30 6 0 6.420963 0.127778 -0.666385 31 6 0 7.681625 0.489250 -1.256095 32 1 0 -1.519495 -1.969420 1.057630 33 1 0 -0.343414 1.144301 1.131716 34 1 0 -1.718788 0.407389 1.993560 35 1 0 -0.125091 -2.073247 -1.666074 36 1 0 -1.773494 -2.650983 -1.336767 37 1 0 -0.383524 -3.455378 -0.583172 38 1 0 -1.026502 1.241685 -1.341742 39 1 0 -2.695105 0.039212 -2.559150 40 1 0 -5.980299 -1.248894 0.920522 41 1 0 -5.093689 -0.310317 -3.178599 42 1 0 -3.674658 1.985564 2.322999 43 1 0 3.095489 -1.143334 3.228644 44 1 0 -3.115096 4.364788 -1.054212 45 1 0 5.135369 -1.025222 2.246305 46 1 0 3.117358 -0.064557 -1.421822 47 1 0 7.289570 -0.391704 1.238355 48 1 0 5.290702 0.563159 -2.449376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445021 0.000000 3 F 8.740722 4.679108 0.000000 4 O 4.531294 4.239656 6.295503 0.000000 5 N 4.975466 3.364444 6.045427 2.987526 0.000000 6 N 2.561247 5.341378 8.682210 3.078010 4.876970 7 N 5.885803 4.488803 6.301691 2.864230 1.349054 8 N 7.044981 4.506016 5.880926 4.817547 2.186430 9 N 9.345257 12.848211 15.736993 9.505809 11.253927 10 C 3.802589 2.863799 5.661158 1.407417 2.463461 11 C 2.834464 3.114860 6.351327 2.387160 3.818180 12 C 3.569778 2.876072 6.369555 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826820 14 C 3.953250 4.138982 6.363669 2.815964 5.007963 15 C 1.744572 4.162249 7.820731 2.981310 4.308992 16 C 5.225169 1.351436 3.585376 3.725961 3.282196 17 C 6.219563 3.611948 3.610832 2.754446 3.633592 18 C 2.535022 6.260934 9.942676 4.323669 5.696715 19 C 6.536533 2.337062 2.342682 4.862683 4.317413 20 C 7.373671 4.107476 2.352155 4.144160 4.593096 21 C 5.820154 3.387925 5.775765 4.225251 1.341441 22 C 1.715290 6.012023 10.129728 5.047106 5.832929 23 C 7.480434 3.588236 1.340386 4.991880 4.852394 24 C 3.981068 7.642238 11.096849 5.128691 6.701279 25 C 7.009105 4.999070 6.173626 4.079910 2.086752 26 C 4.698521 8.732701 12.401772 6.498289 7.843792 27 C 4.972867 8.058131 11.025036 4.852073 6.792929 28 C 6.073786 10.007793 13.503494 7.428440 8.888600 29 C 6.290296 9.423030 12.245511 6.034530 7.973365 30 C 6.755974 10.316433 13.431508 7.228071 8.945064 31 C 8.189675 11.715354 14.696612 8.467167 10.206956 32 H 2.789427 2.388265 6.068819 3.304396 4.041811 33 H 3.266481 3.868688 7.410791 2.536623 2.078904 34 H 3.217343 2.282697 6.429249 3.350206 2.061176 35 H 4.400419 4.969119 6.901992 2.509083 5.191869 36 H 4.818657 3.953019 5.428968 3.121188 5.134181 37 H 3.891860 4.676226 7.063280 3.836923 5.915731 38 H 5.159600 4.537279 6.320085 0.973348 2.547331 39 H 6.418892 4.489447 4.494679 2.348217 3.909489 40 H 6.953989 2.580216 2.608357 5.832385 4.986593 41 H 8.325981 5.190396 2.590269 4.773604 5.423693 42 H 5.677659 2.969945 5.834123 4.872688 2.128590 43 H 2.451440 6.818934 11.089978 6.079196 6.630715 44 H 7.964977 5.998171 6.591717 4.683119 3.127517 45 H 4.424202 8.706127 12.639433 6.988251 8.073449 46 H 4.904719 7.434089 10.098582 3.923600 6.120789 47 H 6.774719 10.869705 14.500015 8.468484 9.801666 48 H 7.116432 9.900596 12.364504 6.202297 8.288737 6 7 8 9 10 6 N 0.000000 7 N 5.225371 0.000000 8 N 7.050156 2.253778 0.000000 9 N 7.614844 10.960629 13.052160 0.000000 10 C 3.212868 2.969902 4.411978 10.374924 0.000000 11 C 2.488272 4.469067 5.834434 10.046927 1.555573 12 C 3.591312 2.427731 3.601602 10.460355 1.547726 13 C 4.647681 3.294067 4.151083 11.797873 1.531821 14 C 2.992464 5.403112 6.896015 10.062950 2.546799 15 C 1.296329 4.946018 6.476568 8.869401 2.534453 16 C 5.514758 4.082645 4.243387 12.911671 2.561610 17 C 5.450041 3.619080 4.525538 12.160052 2.551309 18 C 1.380652 6.098862 7.853460 6.862626 4.405069 19 C 6.840148 4.972787 4.702742 14.201492 3.854650 20 C 6.787299 4.587940 4.960008 13.510330 3.842446 21 C 6.101798 2.198885 1.322839 12.518688 3.526191 22 C 2.315790 6.493438 7.948689 7.761825 4.760176 23 C 7.360919 5.157989 5.022200 14.445919 4.320777 24 C 2.460619 6.875509 8.792233 5.387742 5.526994 25 C 6.532726 1.321997 1.355526 12.113188 4.072705 26 C 3.739829 8.073550 9.903106 4.831535 6.815512 27 C 2.842045 6.699558 8.797222 4.832310 5.589203 28 C 4.878033 8.966090 10.884305 3.509085 7.921431 29 C 4.226336 7.747020 9.885261 3.508827 6.890263 30 C 5.071022 8.819125 10.875244 2.595990 7.952601 31 C 6.474973 9.978733 12.060612 1.158044 9.282785 32 H 3.328704 4.933718 5.913554 10.941294 2.140816 33 H 3.035370 2.721092 4.204857 9.489702 2.159666 34 H 3.997077 3.302526 3.914460 11.067866 2.200609 35 H 2.751844 5.337167 7.093670 9.272198 2.809907 36 H 4.032467 5.492051 6.787186 11.025308 2.769116 37 H 3.215184 6.409156 7.848765 10.085248 3.494348 38 H 3.798366 2.055043 4.152653 9.742055 1.936747 39 H 5.212514 3.576134 4.907229 11.446007 2.725015 40 H 7.583197 5.776610 5.184813 15.052155 4.715175 41 H 7.523293 5.202411 5.604525 13.909103 4.717944 42 H 6.401413 3.226317 2.155156 13.074491 3.916612 43 H 3.358685 7.324026 8.676302 7.724972 5.770636 44 H 7.265877 2.101910 2.150981 12.362357 4.910847 45 H 4.092459 8.464499 10.136169 5.635982 7.100404 46 H 2.469730 5.934265 8.093850 5.651557 4.806049 47 H 5.842795 9.923038 11.779117 3.488851 8.902528 48 H 4.861634 7.895474 10.096610 3.487799 7.224753 11 12 13 14 15 11 C 0.000000 12 C 2.543247 0.000000 13 C 2.521232 2.530151 0.000000 14 C 1.530757 3.902221 3.059916 0.000000 15 C 1.507532 2.889388 3.861649 2.489866 0.000000 16 C 3.167264 3.064964 1.393635 3.840987 4.494033 17 C 3.548529 3.660887 1.395490 3.583303 4.888717 18 C 3.670965 4.424897 5.880405 4.269847 2.216356 19 C 4.441312 4.372703 2.449605 4.854383 5.829367 20 C 4.723037 4.816345 2.436794 4.643007 6.144887 21 C 4.797915 2.527951 3.431182 6.002977 5.393882 22 C 3.914111 4.506020 6.162184 4.777046 2.434731 23 C 5.056826 5.074234 2.788956 5.162035 6.512677 24 C 4.940031 5.572450 7.019647 5.312289 3.585314 25 C 5.598242 3.473841 4.010424 6.515947 6.180161 26 C 6.159262 6.717947 8.317101 6.569210 4.720252 27 C 5.225187 5.824336 7.024705 5.364644 4.127708 28 C 7.354368 7.857469 9.422446 7.643438 5.971423 29 C 6.588563 7.106055 8.298937 6.631658 5.513352 30 C 7.537473 8.025591 9.413567 7.669329 6.301403 31 C 8.921390 9.363553 10.722148 8.981330 7.721543 32 H 1.095004 2.806618 2.643404 2.158948 2.117180 33 H 2.859293 1.092729 3.455206 4.189656 2.642385 34 H 2.721650 1.089879 2.897614 4.203668 3.033283 35 H 2.160537 4.172177 3.510124 1.090486 2.737819 36 H 2.170088 4.239850 2.691127 1.092347 3.443567 37 H 2.162246 4.697345 4.010186 1.092017 2.722433 38 H 3.227512 2.449941 2.685969 3.766270 3.750238 39 H 3.734997 3.917213 2.133553 3.577334 4.908370 40 H 5.159447 5.044435 3.426071 5.646100 6.479836 41 H 5.604004 5.735718 3.423558 5.339375 6.999055 42 H 4.942005 2.860827 3.752144 6.229924 5.528645 43 H 4.948878 5.363730 7.158862 5.825771 3.494298 44 H 6.457716 4.456934 4.797646 7.243122 7.037782 45 H 6.334142 6.888150 8.583647 6.863258 4.839138 46 H 4.580814 5.215175 6.173486 4.623086 3.727924 47 H 8.291565 8.765557 10.410289 8.612198 6.866424 48 H 7.060311 7.543139 8.550194 6.972294 6.151187 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634299 6.767520 0.000000 19 C 1.383896 2.789571 7.991644 0.000000 20 C 2.756169 1.392114 8.106920 2.428071 0.000000 21 C 3.402093 4.185400 6.869819 4.129225 4.805193 22 C 6.652105 7.247074 1.368373 8.007711 8.521402 23 C 2.362383 2.386055 8.617109 1.386680 1.385389 24 C 7.910847 7.745804 1.475049 9.258112 9.116968 25 C 4.534240 4.153615 7.384485 5.130805 4.785988 26 C 9.125775 9.106621 2.508053 10.487255 10.473688 27 C 8.099194 7.516190 2.484380 9.395349 8.888526 28 C 10.321754 10.101018 3.778910 11.674647 11.479452 29 C 9.422685 8.687725 3.763799 10.700485 10.047361 30 C 10.454073 9.913447 4.266662 11.770860 11.286151 31 C 11.808071 11.139154 5.704591 13.109408 12.500487 32 H 2.765947 3.846521 4.315012 3.985861 4.811410 33 H 4.123114 4.471010 3.659669 5.449168 5.722615 34 H 2.942036 4.210165 4.680642 4.229910 5.209981 35 H 4.551614 3.774495 4.071402 5.567794 4.933579 36 H 3.381416 2.958674 5.335334 4.156480 3.803175 37 H 4.574516 4.589571 4.290063 5.532184 5.540477 38 H 3.962714 2.851585 4.917883 5.012650 4.165619 39 H 3.355049 1.083638 6.547189 3.873173 2.148358 40 H 2.153592 3.872204 8.656413 1.082680 3.413385 41 H 3.839208 2.167391 8.869634 3.400547 1.083203 42 H 3.335508 4.693774 7.094901 3.997545 5.205028 43 H 7.567648 8.282151 2.213681 8.914744 9.544901 44 H 5.408487 4.672915 8.125134 5.877458 5.188553 45 H 9.249225 9.498285 2.735437 10.614055 10.840230 46 H 7.330479 6.551072 2.673395 8.581716 7.912417 47 H 11.257796 11.134436 4.655194 12.619627 12.511555 48 H 9.761861 8.771599 4.633866 10.983981 10.096322 21 22 23 24 25 21 C 0.000000 22 C 6.837645 0.000000 23 C 4.756621 8.826067 0.000000 24 C 7.934341 2.536678 9.768362 0.000000 25 C 2.091511 7.702250 5.217852 8.162816 0.000000 26 C 9.018267 3.022601 11.072164 1.401364 9.328344 27 C 8.099921 3.766743 9.714097 1.400856 7.980283 28 C 10.094544 4.404395 12.174939 2.421960 10.202454 29 C 9.280708 4.948077 10.948932 2.422023 8.981691 30 C 10.212208 5.203029 12.118499 2.791752 10.044121 31 C 11.474538 6.616781 13.395526 4.229698 11.163057 32 H 4.769773 4.230505 4.838545 5.697217 5.924845 33 H 3.245745 3.817202 6.102063 4.692293 3.888670 34 H 2.642763 4.444641 5.188147 5.971804 4.134688 35 H 6.321321 4.869951 5.694285 4.863360 6.510842 36 H 5.984576 5.798468 4.302615 6.375291 6.461719 37 H 6.875165 4.677852 5.930681 5.330823 7.535788 38 H 3.770897 5.622252 5.057091 5.622988 3.251056 39 H 4.680634 7.217160 3.372270 7.354243 4.238227 40 H 4.581345 8.524387 2.163054 9.986772 5.829422 41 H 5.642005 9.388795 2.141532 9.781208 5.300272 42 H 1.081185 6.861770 4.882302 8.273513 3.152428 43 H 7.557388 1.079922 9.796675 2.941683 8.488275 44 H 3.135850 8.551631 5.751303 8.774910 1.080504 45 H 9.162955 2.726996 11.317252 2.161990 9.694948 46 H 7.454461 4.031047 8.803267 2.146684 7.218434 47 H 10.969059 5.068218 13.169594 3.406310 11.139288 48 H 9.609810 5.890321 11.100699 3.406704 9.085767 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790964 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455584 2.455194 1.437946 32 H 6.805511 6.152512 8.075679 7.531527 8.391743 33 H 5.792582 4.971226 6.891962 6.215540 7.072714 34 H 7.002740 6.439299 8.235088 7.760571 8.567908 35 H 6.183691 4.662373 7.124120 5.845708 6.978161 36 H 7.650991 6.349359 8.708625 7.584878 8.678713 37 H 6.461395 5.534690 7.555025 6.775412 7.690707 38 H 6.961953 5.266985 7.824701 6.356923 7.560532 39 H 8.745055 6.945513 9.631524 8.025118 9.310913 40 H 11.157702 10.230723 12.393461 11.562693 12.577949 41 H 11.162465 9.422366 12.094530 10.502162 11.793658 42 H 9.287672 8.600466 10.443571 9.835947 10.691556 43 H 2.916148 4.304216 4.246817 5.302396 5.276908 44 H 9.947154 8.448379 10.720449 9.340830 10.442178 45 H 1.084505 3.404044 2.133957 3.875343 3.386137 46 H 3.394479 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409316 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800969 0.000000 33 H 8.398333 3.329251 0.000000 34 H 9.946594 2.562207 1.782545 0.000000 35 H 8.226743 3.061651 4.269416 4.699612 0.000000 36 H 9.963276 2.502435 4.747918 4.521915 1.777485 37 H 9.003307 2.488118 4.909124 4.831506 1.774753 38 H 8.740994 4.038714 2.567896 3.507071 3.450581 39 H 10.467904 4.300901 4.513775 4.670751 3.444566 40 H 13.942990 4.520700 6.127517 4.696293 6.453952 41 H 12.943879 5.785595 6.577222 6.217418 5.484762 42 H 12.000586 4.678438 3.636491 2.534678 6.707166 43 H 6.618978 5.166604 4.632109 5.206480 5.932550 44 H 11.473001 6.864984 4.778288 5.186482 7.124802 45 H 4.587358 6.825809 5.997182 7.006834 6.639090 46 H 4.600729 5.592548 4.467532 5.939350 3.822038 47 H 2.674335 8.951060 7.786728 9.075208 8.138827 48 H 2.673181 8.067951 6.701135 8.300415 6.074127 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095276 4.632499 2.390032 0.000000 40 H 4.975782 6.201093 5.988399 4.955787 0.000000 41 H 4.460354 6.230033 4.724909 2.501819 4.297649 42 H 6.205311 6.991512 4.582184 5.346324 4.212439 43 H 6.842732 5.654999 6.600572 8.272119 9.365281 44 H 7.148481 8.296888 3.768112 4.599112 6.604725 45 H 7.950717 6.661064 7.482085 9.248877 11.196687 46 H 5.533287 4.945419 4.345602 5.923597 9.468716 47 H 9.688897 8.460521 8.859002 10.691139 13.301324 48 H 7.840375 7.199180 6.449366 8.003729 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127993 0.000000 43 H 10.431171 7.512995 0.000000 44 H 5.503132 4.168858 9.340965 0.000000 45 H 11.600616 9.310601 2.267168 10.393064 0.000000 46 H 8.400474 8.022354 4.774000 7.654914 4.295394 47 H 13.147670 11.271298 4.702820 11.667783 2.461279 48 H 10.446546 10.255559 6.322262 9.330397 4.959486 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484617 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894078 0.0617401 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6720630222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2505 966. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000003038 -0.000002094 2 9 0.000000513 -0.000002430 -0.000000184 3 9 -0.000000409 0.000001317 0.000000613 4 8 -0.000000283 0.000001451 0.000000628 5 7 -0.000000322 -0.000001274 0.000003081 6 7 0.000000205 -0.000000052 -0.000001467 7 7 0.000000308 0.000000481 0.000004054 8 7 0.000000267 -0.000001219 0.000005494 9 7 -0.000000686 0.000002766 -0.000001008 10 6 -0.000000110 0.000000004 0.000000340 11 6 0.000000084 -0.000000205 -0.000001532 12 6 0.000000268 -0.000001438 0.000001341 13 6 -0.000000298 0.000000372 0.000000211 14 6 -0.000000020 0.000000923 -0.000002802 15 6 0.000000455 -0.000001278 -0.000001585 16 6 0.000000202 -0.000000821 0.000000160 17 6 -0.000000277 0.000001882 0.000000812 18 6 0.000000084 -0.000001025 -0.000001740 19 6 0.000000154 -0.000000598 0.000000234 20 6 -0.000000590 0.000002244 0.000000702 21 6 0.000000110 -0.000001990 0.000003820 22 6 0.000000797 -0.000002996 -0.000001848 23 6 -0.000000138 0.000000951 0.000000541 24 6 0.000000169 -0.000000335 -0.000001611 25 6 -0.000000869 -0.000000257 0.000005135 26 6 0.000000467 -0.000001081 -0.000002009 27 6 -0.000000231 0.000001290 -0.000001151 28 6 -0.000000001 -0.000000429 -0.000001608 29 6 -0.000000470 0.000002041 -0.000000908 30 6 -0.000000313 0.000001298 -0.000001365 31 6 0.000000150 0.000002163 -0.000001392 32 1 0.000000389 -0.000001464 -0.000001843 33 1 0.000000265 -0.000001447 0.000001626 34 1 0.000000434 -0.000002578 0.000000972 35 1 -0.000000254 0.000002007 -0.000002378 36 1 -0.000000099 0.000001473 -0.000002692 37 1 0.000000112 0.000000664 -0.000004036 38 1 -0.000000419 0.000001567 0.000001887 39 1 -0.000000623 0.000002938 0.000000855 40 1 0.000000318 -0.000001596 0.000000073 41 1 -0.000000772 0.000003510 0.000000963 42 1 0.000000382 -0.000003100 0.000003376 43 1 0.000000860 -0.000003743 -0.000002070 44 1 -0.000000560 0.000001025 0.000006227 45 1 0.000000641 -0.000002332 -0.000002377 46 1 -0.000000313 0.000001930 -0.000000746 47 1 0.000000369 -0.000000948 -0.000002140 48 1 -0.000000647 0.000003380 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000084 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= 1.82D-11 DEPred=-3.55D-11 R=-5.12D-01 Trust test=-5.12D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.31143387D-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: 0.39087 0.60913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 -0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 -0.00000 -0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 -0.00000 -0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 -0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 -0.00000 -0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 -0.00000 -0.00000 2.61518 R30 2.63071 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 0.00000 -0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64819 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64723 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 -0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 0.00000 -0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 0.00000 1.95015 A7 1.79324 -0.00000 -0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 0.00000 0.00000 0.00000 0.00000 1.79206 A9 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A13 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A14 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A16 1.94880 -0.00000 -0.00000 0.00000 -0.00000 1.94880 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A20 1.88194 0.00000 -0.00000 -0.00000 -0.00000 1.88194 A21 1.92747 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 -0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 -0.00000 -0.00000 -0.00000 -0.00000 1.91785 A31 1.92912 0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 0.00000 -0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 0.00000 1.89556 A36 1.98878 0.00000 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D115 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 -0.00000 0.00000 -0.00000 -0.00014 D117 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 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=-5.419062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757816 -1.550678 2.613061 2 9 0 -3.555461 -0.924266 1.740459 3 9 0 -6.938794 -0.986741 -1.491135 4 8 0 -0.783505 0.306809 -1.221872 5 7 0 -2.203790 2.004658 0.784467 6 7 0 1.569206 -1.036951 0.238674 7 7 0 -1.994680 2.742602 -0.325335 8 7 0 -3.829736 3.466296 0.764781 9 7 0 8.696823 0.780390 -1.731147 10 6 0 -1.506664 -0.179495 -0.116714 11 6 0 -0.867566 -1.537862 0.290960 12 6 0 -1.387740 0.834074 1.046897 13 6 0 -2.976276 -0.397516 -0.489787 14 6 0 -0.783452 -2.491132 -0.903786 15 6 0 0.498721 -1.349530 0.899603 16 6 0 -3.934629 -0.764328 0.453202 17 6 0 -3.420325 -0.237609 -1.803043 18 6 0 2.669100 -0.932652 1.066655 19 6 0 -5.270062 -0.968432 0.152993 20 6 0 -4.752095 -0.433396 -2.158062 21 6 0 -3.306614 2.438594 1.412912 22 6 0 2.416194 -1.173720 2.389671 23 6 0 -5.651861 -0.795538 -1.168832 24 6 0 3.973885 -0.574159 0.479470 25 6 0 -2.993511 3.608017 -0.292618 26 6 0 5.158078 -0.666480 1.223101 27 6 0 4.034244 -0.131909 -0.848374 28 6 0 6.375332 -0.316949 0.660550 29 6 0 5.247054 0.218631 -1.422298 30 6 0 6.420960 0.127785 -0.666386 31 6 0 7.681620 0.489263 -1.256095 32 1 0 -1.519497 -1.969429 1.057622 33 1 0 -0.343409 1.144288 1.131724 34 1 0 -1.718787 0.407376 1.993562 35 1 0 -0.125091 -2.073247 -1.666082 36 1 0 -1.773496 -2.650980 -1.336780 37 1 0 -0.383529 -3.455382 -0.583187 38 1 0 -1.026494 1.241686 -1.341733 39 1 0 -2.695108 0.039235 -2.559145 40 1 0 -5.980298 -1.248892 0.920522 41 1 0 -5.093696 -0.310278 -3.178591 42 1 0 -3.674668 1.985542 2.322990 43 1 0 3.095487 -1.143363 3.228641 44 1 0 -3.115076 4.364790 -1.054199 45 1 0 5.135356 -1.025112 2.246340 46 1 0 3.117368 -0.064664 -1.421857 47 1 0 7.289554 -0.391590 1.238389 48 1 0 5.290710 0.563059 -2.449411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445017 0.000000 3 F 8.740724 4.679107 0.000000 4 O 4.531295 4.239657 6.295503 0.000000 5 N 4.975468 3.364451 6.045419 2.987524 0.000000 6 N 2.561247 5.341372 8.682213 3.078007 4.876963 7 N 5.885801 4.488815 6.301694 2.864230 1.349055 8 N 7.044984 4.506020 5.880896 4.817538 2.186429 9 N 9.345259 12.848204 15.736990 9.505801 11.253911 10 C 3.802590 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114856 6.351331 2.387160 3.818179 12 C 3.569779 2.876074 6.369551 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953249 4.138977 6.363678 2.815963 5.007962 15 C 1.744572 4.162244 7.820733 2.981311 4.308990 16 C 5.225167 1.351436 3.585376 3.725961 3.282197 17 C 6.219565 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260929 9.942677 4.323667 5.696708 19 C 6.536533 2.337062 2.342681 4.862683 4.317412 20 C 7.373673 4.107476 2.352155 4.144160 4.593087 21 C 5.820158 3.387926 5.775738 4.225243 1.341441 22 C 1.715290 6.012018 10.129729 5.047106 5.832926 23 C 7.480435 3.588236 1.340386 4.991881 4.852387 24 C 3.981068 7.642233 11.096850 5.128687 6.701269 25 C 7.009105 4.999078 6.173614 4.079904 2.086751 26 C 4.698521 8.732689 12.401772 6.498276 7.843754 27 C 4.972869 8.058133 11.025037 4.852080 6.792949 28 C 6.073786 10.007781 13.503493 7.428427 8.888563 29 C 6.290298 9.423031 12.245511 6.034533 7.973380 30 C 6.755976 10.316427 13.431507 7.228065 8.945051 31 C 8.189677 11.715348 14.696610 8.467160 10.206942 32 H 2.789426 2.388259 6.068823 3.304396 4.041812 33 H 3.266481 3.868689 7.410788 2.536625 2.078904 34 H 3.217346 2.282697 6.429242 3.350206 2.061176 35 H 4.400417 4.969116 6.902003 2.509083 5.191868 36 H 4.818656 3.953016 5.428979 3.121186 5.134180 37 H 3.891859 4.676219 7.063289 3.836923 5.915730 38 H 5.159598 4.537282 6.320087 0.973348 2.547328 39 H 6.418896 4.489447 4.494679 2.348217 3.909478 40 H 6.953988 2.580216 2.608357 5.832385 4.986593 41 H 8.325985 5.190396 2.590270 4.773604 5.423681 42 H 5.677667 2.969939 5.834084 4.872680 2.128591 43 H 2.451439 6.818929 11.089978 6.079197 6.630714 44 H 7.964977 5.998181 6.591709 4.683113 3.127517 45 H 4.424202 8.706111 12.639434 6.988234 8.073391 46 H 4.904722 7.434098 10.098585 3.923620 6.120841 47 H 6.774718 10.869690 14.500013 8.468466 9.801614 48 H 7.116435 9.900600 12.364504 6.202307 8.288770 6 7 8 9 10 6 N 0.000000 7 N 5.225361 0.000000 8 N 7.050148 2.253778 0.000000 9 N 7.614844 10.960603 13.052142 0.000000 10 C 3.212866 2.969904 4.411971 10.374918 0.000000 11 C 2.488272 4.469068 5.834428 10.046927 1.555573 12 C 3.591307 2.427730 3.601601 10.460345 1.547726 13 C 4.647680 3.294073 4.151070 11.797867 1.531821 14 C 2.992466 5.403114 6.896007 10.062951 2.546799 15 C 1.296329 4.946014 6.476565 8.869401 2.534453 16 C 5.514756 4.082655 4.243379 12.911665 2.561610 17 C 5.450043 3.619080 4.525511 12.160048 2.551310 18 C 1.380651 6.098850 7.853454 6.862627 4.405067 19 C 6.840148 4.972795 4.702726 14.201487 3.854650 20 C 6.787302 4.587940 4.959976 13.510327 3.842446 21 C 6.101792 2.198885 1.322839 12.518676 3.526183 22 C 2.315790 6.493431 7.948689 7.761828 4.760175 23 C 7.360920 5.157993 5.022174 14.445915 4.320777 24 C 2.460619 6.875492 8.792223 5.387742 5.526990 25 C 6.532716 1.321998 1.355526 12.113164 4.072702 26 C 3.739833 8.073502 9.903065 4.831535 6.815500 27 C 2.842039 6.699575 8.797246 4.832310 5.589209 28 C 4.878036 8.966042 10.884265 3.509086 7.921420 29 C 4.226332 7.747030 9.885280 3.508827 6.890266 30 C 5.071021 8.819103 10.875231 2.595990 7.952596 31 C 6.474973 9.978709 12.060596 1.158044 9.282779 32 H 3.328705 4.933721 5.913550 10.941294 2.140817 33 H 3.035364 2.721088 4.204860 9.489691 2.159667 34 H 3.997075 3.302526 3.914461 11.067859 2.200609 35 H 2.751844 5.337168 7.093661 9.272198 2.809908 36 H 4.032468 5.492055 6.787175 11.025308 2.769115 37 H 3.215189 6.409157 7.848757 10.085255 3.494348 38 H 3.798358 2.055042 4.152645 9.742039 1.936747 39 H 5.212517 3.576129 4.907200 11.446003 2.725015 40 H 7.583195 5.776620 5.184802 15.052150 4.715175 41 H 7.523298 5.202408 5.604488 13.909100 4.717944 42 H 6.401410 3.226317 2.155155 13.074486 3.916603 43 H 3.358685 7.324020 8.676306 7.724978 5.770636 44 H 7.265866 2.101910 2.150981 12.362327 4.910844 45 H 4.092468 8.464431 10.136106 5.635982 7.100389 46 H 2.469719 5.934319 8.093907 5.651556 4.806065 47 H 5.842799 9.922973 11.779058 3.488852 8.902513 48 H 4.861628 7.895506 10.096651 3.487798 7.224760 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530757 3.902220 3.059918 0.000000 15 C 1.507532 2.889387 3.861650 2.489866 0.000000 16 C 3.167263 3.064964 1.393635 3.840987 4.494032 17 C 3.548533 3.660884 1.395490 3.583312 4.888720 18 C 3.670965 4.424891 5.880404 4.269849 2.216357 19 C 4.441313 4.372702 2.449605 4.854387 5.829367 20 C 4.723042 4.816340 2.436794 4.643018 6.144891 21 C 4.797910 2.527950 3.431167 6.002969 5.393881 22 C 3.914111 4.506017 6.162183 4.777046 2.434731 23 C 5.056829 5.074231 2.788956 5.162043 6.512679 24 C 4.940031 5.572443 7.019644 5.312291 3.585314 25 C 5.598238 3.473840 4.010420 6.515942 6.180157 26 C 6.159267 6.717919 8.317093 6.569230 4.720255 27 C 5.225182 5.824353 7.024708 5.364624 4.127704 28 C 7.354372 7.857442 9.422438 7.643455 5.971425 29 C 6.588558 7.106067 8.298938 6.631642 5.513349 30 C 7.537472 8.025582 9.413563 7.669330 6.301403 31 C 8.921390 9.363544 10.722143 8.981332 7.721543 32 H 1.095004 2.806618 2.643405 2.158948 2.117180 33 H 2.859292 1.092729 3.455206 4.189656 2.642383 34 H 2.721650 1.089879 2.897611 4.203668 3.033283 35 H 2.160537 4.172176 3.510128 1.090486 2.737818 36 H 2.170088 4.239850 2.691129 1.092347 3.443567 37 H 2.162246 4.697345 4.010188 1.092017 2.722434 38 H 3.227512 2.449939 2.685972 3.766271 3.750235 39 H 3.735003 3.917208 2.133553 3.577345 4.908375 40 H 5.159447 5.044434 3.426071 5.646102 6.479835 41 H 5.604010 5.735713 3.423558 5.339388 6.999060 42 H 4.941998 2.860827 3.752124 6.229914 5.528645 43 H 4.948877 5.363729 7.158862 5.825771 3.494298 44 H 6.457713 4.456933 4.797644 7.243118 7.037778 45 H 6.334152 6.888107 8.583638 6.863293 4.839145 46 H 4.580803 5.215216 6.173496 4.623045 3.727918 47 H 8.291571 8.765520 10.410278 8.612224 6.866428 48 H 7.060302 7.543164 8.550198 6.972265 6.151182 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383896 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106923 2.428071 0.000000 21 C 3.402081 4.185375 6.869815 4.129207 4.805165 22 C 6.652102 7.247076 1.368373 8.007710 8.521404 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910844 7.745804 1.475049 9.258110 9.116969 25 C 4.534242 4.153600 7.384474 5.130803 4.785971 26 C 9.125767 9.106617 2.508054 10.487250 10.473687 27 C 8.099196 7.516193 2.484380 9.395351 8.888528 28 C 10.321745 10.101014 3.778911 11.674641 11.479450 29 C 9.422686 8.687726 3.763800 10.700486 10.047361 30 C 10.454068 9.913445 4.266663 11.770856 11.286150 31 C 11.808066 11.139151 5.704592 13.109404 12.500485 32 H 2.765946 3.846525 4.315012 3.985861 4.811415 33 H 4.123114 4.471008 3.659662 5.449166 5.722613 34 H 2.942033 4.210160 4.680639 4.229906 5.209976 35 H 4.551616 3.774506 4.071402 5.567798 4.933591 36 H 3.381417 2.958683 5.335336 4.156484 3.803187 37 H 4.574515 4.589580 4.290068 5.532187 5.540487 38 H 3.962717 2.851587 4.917875 5.012654 4.165621 39 H 3.355049 1.083638 6.547191 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869637 3.400547 1.083203 42 H 3.335487 4.693745 7.094901 3.997516 5.204993 43 H 7.567646 8.282152 2.213682 8.914742 9.544903 44 H 5.408491 4.672903 8.125122 5.877460 5.188540 45 H 9.249215 9.498281 2.735439 10.614049 10.840230 46 H 7.330487 6.551080 2.673395 8.581721 7.912422 47 H 11.257785 11.134430 4.655194 12.619619 12.511552 48 H 9.761864 8.771602 4.633866 10.983983 10.096324 21 22 23 24 25 21 C 0.000000 22 C 6.837647 0.000000 23 C 4.756595 8.826068 0.000000 24 C 7.934335 2.536679 9.768362 0.000000 25 C 2.091511 7.702246 5.217842 8.162802 0.000000 26 C 9.018233 3.022598 11.072162 1.401364 9.328297 27 C 8.099945 3.766748 9.714099 1.400856 7.980304 28 C 10.094511 4.404394 12.174935 2.421960 10.202407 29 C 9.280727 4.948082 10.948933 2.422023 8.981705 30 C 10.212200 5.203032 12.118497 2.791753 10.044101 31 C 11.474528 6.616784 13.395523 4.229699 11.163034 32 H 4.769769 4.230505 4.838548 5.697217 5.924844 33 H 3.245749 3.817198 6.102061 4.692284 3.888670 34 H 2.642763 4.444641 5.188141 5.971800 4.134688 35 H 6.321314 4.869950 5.694294 4.863360 6.510837 36 H 5.984565 5.798469 4.302625 6.375292 6.461714 37 H 6.875158 4.677854 5.930689 5.330830 7.535784 38 H 3.770890 5.622247 5.057094 5.622977 3.251049 39 H 4.680609 7.217163 3.372270 7.354244 4.238206 40 H 4.581331 8.524385 2.163054 9.986770 5.829423 41 H 5.641973 9.388798 2.141532 9.781211 5.300250 42 H 1.081185 6.861777 4.882266 8.273512 3.152428 43 H 7.557394 1.079922 9.796675 2.941686 8.488273 44 H 3.135850 8.551625 5.751296 8.774892 1.080504 45 H 9.162899 2.726988 11.317250 2.161991 9.694879 46 H 7.454514 4.031054 8.803271 2.146684 7.218491 47 H 10.969010 5.068215 13.169590 3.406310 11.139222 48 H 9.609847 5.890327 11.100700 3.406704 9.085805 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805517 6.152507 8.075684 7.531522 8.391743 33 H 5.792545 4.971248 6.891930 6.215557 7.072705 34 H 7.002716 6.439316 8.235067 7.760584 8.567903 35 H 6.183708 4.662350 7.124135 5.845689 6.978160 36 H 7.651010 6.349339 8.708641 7.584860 8.678713 37 H 6.461429 5.534665 7.555054 6.775393 7.690713 38 H 6.961925 5.266995 7.824673 6.356928 7.560518 39 H 8.745053 6.945517 9.631520 8.025119 9.310911 40 H 11.157696 10.230724 12.393454 11.562693 12.577946 41 H 11.162466 9.422368 12.094530 10.502163 11.793658 42 H 9.287646 8.600492 10.443547 9.835969 10.691554 43 H 2.916142 4.304225 4.246814 5.302405 5.276913 44 H 9.947102 8.448398 10.720396 9.340843 10.442154 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398323 3.329251 0.000000 34 H 9.946589 2.562207 1.782545 0.000000 35 H 8.226743 3.061651 4.269416 4.699612 0.000000 36 H 9.963276 2.502436 4.747917 4.521914 1.777485 37 H 9.003314 2.488118 4.909124 4.831506 1.774753 38 H 8.740980 4.038715 2.567894 3.507069 3.450582 39 H 10.467901 4.300906 4.513772 4.670746 3.444580 40 H 13.942986 4.520699 6.127515 4.696288 6.453955 41 H 12.943878 5.785602 6.577219 6.217412 5.484777 42 H 12.000582 4.678432 3.636497 2.534680 6.707158 43 H 6.618983 5.166603 4.632107 5.206481 5.932548 44 H 11.472973 6.864983 4.778287 5.186482 7.124797 45 H 4.587358 6.825822 5.997127 7.006796 6.639122 46 H 4.600729 5.592537 4.467585 5.939386 3.821989 47 H 2.674336 8.951068 7.786682 9.075176 8.138850 48 H 2.673181 8.067942 6.701168 8.300439 6.074094 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801171 0.000000 39 H 3.095287 4.632511 2.390032 0.000000 40 H 4.975786 6.201094 5.988402 4.955787 0.000000 41 H 4.460368 6.230047 4.724910 2.501819 4.297649 42 H 6.205297 6.991503 4.582177 5.346297 4.212412 43 H 6.842731 5.654999 6.600569 8.272122 9.365278 44 H 7.148476 8.296885 3.768107 4.599093 6.604730 45 H 7.950750 6.661120 7.482047 9.248875 11.196680 46 H 5.533247 4.945364 4.345637 5.923605 9.468721 47 H 9.688922 8.460565 8.858965 10.691134 13.301315 48 H 7.840345 7.199143 6.449384 8.003732 11.902741 41 42 43 44 45 41 H 0.000000 42 H 6.127955 0.000000 43 H 10.431174 7.513006 0.000000 44 H 5.503112 4.168857 9.340962 0.000000 45 H 11.600620 9.310555 2.267148 10.392989 0.000000 46 H 8.400478 8.022405 4.774013 7.654972 4.295394 47 H 13.147669 11.271258 4.702814 11.667709 2.461277 48 H 10.446546 10.255597 6.322274 9.330435 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6728105530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000000 -0.000001 0.000001 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3069 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2631 2174. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000785 -0.000003163 -0.000001922 2 9 0.000000493 -0.000002429 -0.000000105 3 9 -0.000000319 0.000001289 0.000000609 4 8 -0.000000309 0.000001380 0.000000666 5 7 -0.000000069 -0.000001240 0.000003354 6 7 0.000000423 -0.000000122 -0.000001588 7 7 -0.000000127 0.000000201 0.000003813 8 7 0.000000125 -0.000001399 0.000005288 9 7 -0.000000464 0.000002777 -0.000001091 10 6 -0.000000046 -0.000000044 0.000000221 11 6 0.000000048 -0.000000405 -0.000001644 12 6 0.000000234 -0.000001414 0.000001431 13 6 -0.000000147 0.000000335 0.000000365 14 6 -0.000000055 0.000000998 -0.000002758 15 6 0.000000214 -0.000001130 -0.000001569 16 6 0.000000188 -0.000000863 0.000000017 17 6 -0.000000370 0.000001915 0.000000735 18 6 0.000000289 -0.000001127 -0.000001595 19 6 0.000000142 -0.000000600 0.000000269 20 6 -0.000000484 0.000002272 0.000000707 21 6 0.000000099 -0.000001834 0.000003780 22 6 0.000000699 -0.000002765 -0.000002061 23 6 -0.000000263 0.000000979 0.000000561 24 6 0.000000083 -0.000000332 -0.000001591 25 6 -0.000000637 0.000000260 0.000005385 26 6 0.000000334 -0.000001114 -0.000002013 27 6 -0.000000169 0.000001303 -0.000001039 28 6 0.000000186 -0.000000350 -0.000001830 29 6 -0.000000414 0.000002102 -0.000000903 30 6 -0.000000215 0.000001277 -0.000001308 31 6 -0.000000320 0.000002084 -0.000001210 32 1 0.000000422 -0.000001429 -0.000001912 33 1 0.000000227 -0.000001422 0.000001600 34 1 0.000000452 -0.000002593 0.000001035 35 1 -0.000000245 0.000002017 -0.000002398 36 1 -0.000000116 0.000001484 -0.000002691 37 1 0.000000121 0.000000652 -0.000004019 38 1 -0.000000435 0.000001565 0.000001879 39 1 -0.000000633 0.000002904 0.000000816 40 1 0.000000317 -0.000001594 0.000000051 41 1 -0.000000774 0.000003483 0.000000971 42 1 0.000000452 -0.000003126 0.000003392 43 1 0.000000848 -0.000003743 -0.000002084 44 1 -0.000000558 0.000001002 0.000006210 45 1 0.000000636 -0.000002396 -0.000002404 46 1 -0.000000335 0.000001965 -0.000000736 47 1 0.000000335 -0.000001000 -0.000002176 48 1 -0.000000649 0.000003390 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001709 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 0.000000036 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= -8.19D-12 DEPred=-5.42D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.22722859D-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=F Rises=F RFO-DIIS coefs: 0.91762 0.08238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 -0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 -0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 -0.00000 0.00000 0.00000 2.65963 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 -0.00000 0.00000 -0.00000 -0.00000 2.60905 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49980 -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 0.000008 0.000004 NO Predicted change in Energy=-1.957106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550686 2.613059 2 9 0 -3.555457 -0.924263 1.740462 3 9 0 -6.938799 -0.986735 -1.491122 4 8 0 -0.783507 0.306801 -1.221879 5 7 0 -2.203784 2.004657 0.784460 6 7 0 1.569205 -1.036953 0.238673 7 7 0 -1.994675 2.742598 -0.325344 8 7 0 -3.829726 3.466300 0.764776 9 7 0 8.696820 0.780404 -1.731139 10 6 0 -1.506664 -0.179499 -0.116718 11 6 0 -0.867567 -1.537866 0.290958 12 6 0 -1.387735 0.834072 1.046891 13 6 0 -2.976277 -0.397518 -0.489787 14 6 0 -0.783453 -2.491137 -0.903788 15 6 0 0.498720 -1.349534 0.899601 16 6 0 -3.934628 -0.764326 0.453205 17 6 0 -3.420329 -0.237613 -1.803042 18 6 0 2.669098 -0.932655 1.066655 19 6 0 -5.270063 -0.968427 0.153000 20 6 0 -4.752101 -0.433397 -2.158057 21 6 0 -3.306605 2.438598 1.412908 22 6 0 2.416192 -1.173726 2.389670 23 6 0 -5.651865 -0.795535 -1.168823 24 6 0 3.973883 -0.574159 0.479472 25 6 0 -2.993504 3.608016 -0.292626 26 6 0 5.158076 -0.666485 1.223102 27 6 0 4.034241 -0.131899 -0.848369 28 6 0 6.375330 -0.316951 0.660552 29 6 0 5.247051 0.218645 -1.422292 30 6 0 6.420957 0.127792 -0.666381 31 6 0 7.681618 0.489274 -1.256089 32 1 0 -1.519498 -1.969432 1.057619 33 1 0 -0.343403 1.144285 1.131714 34 1 0 -1.718780 0.407377 1.993557 35 1 0 -0.125090 -2.073254 -1.666083 36 1 0 -1.773497 -2.650984 -1.336783 37 1 0 -0.383532 -3.455388 -0.583187 38 1 0 -1.026494 1.241679 -1.341741 39 1 0 -2.695114 0.039229 -2.559146 40 1 0 -5.980298 -1.248884 0.920532 41 1 0 -5.093705 -0.310279 -3.178585 42 1 0 -3.674657 1.985548 2.322987 43 1 0 3.095485 -1.143370 3.228640 44 1 0 -3.115069 4.364788 -1.054208 45 1 0 5.135355 -1.025126 2.246338 46 1 0 3.117365 -0.064649 -1.421851 47 1 0 7.289552 -0.391598 1.238390 48 1 0 5.290707 0.563080 -2.449401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445012 0.000000 3 F 8.740721 4.679107 0.000000 4 O 4.531300 4.239657 6.295503 0.000000 5 N 4.975470 3.364451 6.045418 2.987524 0.000000 6 N 2.561247 5.341369 8.682215 3.078008 4.876958 7 N 5.885804 4.488816 6.301693 2.864230 1.349055 8 N 7.044985 4.506021 5.880895 4.817539 2.186429 9 N 9.345259 12.848198 15.736994 9.505800 11.253897 10 C 3.802591 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114856 6.351332 2.387160 3.818179 12 C 3.569781 2.876074 6.369550 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826817 14 C 3.953248 4.138980 6.363685 2.815961 5.007962 15 C 1.744572 4.162241 7.820734 2.981313 4.308989 16 C 5.225164 1.351436 3.585376 3.725961 3.282197 17 C 6.219565 3.611948 3.610832 2.754446 3.633583 18 C 2.535022 6.260924 9.942678 4.323670 5.696702 19 C 6.536529 2.337062 2.342682 4.862683 4.317411 20 C 7.373673 4.107476 2.352155 4.144160 4.593086 21 C 5.820158 3.387928 5.775737 4.225244 1.341441 22 C 1.715290 6.012013 10.129728 5.047110 5.832924 23 C 7.480433 3.588236 1.340386 4.991880 4.852386 24 C 3.981068 7.642227 11.096851 5.128688 6.701260 25 C 7.009108 4.999079 6.173612 4.079904 2.086752 26 C 4.698521 8.732684 12.401773 6.498278 7.843749 27 C 4.972868 8.058127 11.025040 4.852078 6.792935 28 C 6.073786 10.007775 13.503494 7.428429 8.888556 29 C 6.290297 9.423025 12.245515 6.034531 7.973364 30 C 6.755976 10.316421 13.431510 7.228065 8.945039 31 C 8.189677 11.715342 14.696613 8.467160 10.206928 32 H 2.789425 2.388259 6.068822 3.304396 4.041813 33 H 3.266485 3.868689 7.410787 2.536626 2.078904 34 H 3.217345 2.282697 6.429241 3.350206 2.061176 35 H 4.400415 4.969119 6.902012 2.509082 5.191868 36 H 4.818656 3.953022 5.428987 3.121181 5.134181 37 H 3.891857 4.676221 7.063294 3.836922 5.915730 38 H 5.159603 4.537283 6.320087 0.973348 2.547328 39 H 6.418897 4.489447 4.494680 2.348216 3.909478 40 H 6.953983 2.580216 2.608357 5.832385 4.986592 41 H 8.325985 5.190396 2.590270 4.773604 5.423680 42 H 5.677666 2.969941 5.834083 4.872681 2.128590 43 H 2.451439 6.818923 11.089976 6.079202 6.630712 44 H 7.964979 5.998182 6.591708 4.683114 3.127517 45 H 4.424202 8.706107 12.639434 6.988238 8.073390 46 H 4.904721 7.434091 10.098589 3.923616 6.120822 47 H 6.774719 10.869684 14.500015 8.468469 9.801608 48 H 7.116434 9.900594 12.364508 6.202303 8.288751 6 7 8 9 10 6 N 0.000000 7 N 5.225357 0.000000 8 N 7.050143 2.253778 0.000000 9 N 7.614844 10.960590 13.052125 0.000000 10 C 3.212864 2.969904 4.411972 10.374914 0.000000 11 C 2.488273 4.469068 5.834429 10.046927 1.555572 12 C 3.591301 2.427730 3.601601 10.460333 1.547726 13 C 4.647681 3.294073 4.151071 11.797866 1.531821 14 C 2.992468 5.403114 6.896009 10.062955 2.546799 15 C 1.296329 4.946014 6.476564 8.869401 2.534453 16 C 5.514755 4.082655 4.243380 12.911662 2.561610 17 C 5.450045 3.619080 4.525512 12.160051 2.551309 18 C 1.380651 6.098846 7.853448 6.862627 4.405066 19 C 6.840147 4.972795 4.702727 14.201486 3.854650 20 C 6.787304 4.587939 4.959976 13.510331 3.842446 21 C 6.101786 2.198885 1.322838 12.518660 3.526184 22 C 2.315790 6.493431 7.948686 7.761828 4.760176 23 C 7.360922 5.157992 5.022173 14.445918 4.320777 24 C 2.460618 6.875485 8.792214 5.387743 5.526988 25 C 6.532712 1.321998 1.355525 12.113149 4.072703 26 C 3.739832 8.073499 9.903058 4.831535 6.815500 27 C 2.842040 6.699561 8.797229 4.832310 5.589205 28 C 4.878035 8.966037 10.884256 3.509086 7.921419 29 C 4.226332 7.747014 9.885262 3.508827 6.890262 30 C 5.071021 8.819092 10.875217 2.595990 7.952593 31 C 6.474973 9.978697 12.060580 1.158044 9.282776 32 H 3.328705 4.933722 5.913551 10.941295 2.140817 33 H 3.035356 2.721088 4.204860 9.489677 2.159667 34 H 3.997068 3.302526 3.914461 11.067847 2.200609 35 H 2.751845 5.337168 7.093663 9.272200 2.809909 36 H 4.032469 5.492054 6.787178 11.025310 2.769114 37 H 3.215193 6.409157 7.848759 10.085263 3.494348 38 H 3.798358 2.055042 4.152645 9.742034 1.936747 39 H 5.212520 3.576128 4.907200 11.446008 2.725015 40 H 7.583194 5.776619 5.184802 15.052148 4.715175 41 H 7.523302 5.202407 5.604488 13.909107 4.717944 42 H 6.401403 3.226317 2.155155 13.074469 3.916604 43 H 3.358684 7.324021 8.676303 7.724977 5.770637 44 H 7.265863 2.101910 2.150981 12.362312 4.910845 45 H 4.092467 8.464432 10.136104 5.635982 7.100390 46 H 2.469720 5.934300 8.093887 5.651556 4.806059 47 H 5.842799 9.922969 11.779050 3.488852 8.902512 48 H 4.861628 7.895486 10.096629 3.487798 7.224755 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902220 3.059921 0.000000 15 C 1.507533 2.889385 3.861650 2.489867 0.000000 16 C 3.167263 3.064964 1.393635 3.840991 4.494031 17 C 3.548534 3.660883 1.395490 3.583315 4.888721 18 C 3.670965 4.424885 5.880403 4.269850 2.216356 19 C 4.441314 4.372701 2.449605 4.854392 5.829366 20 C 4.723043 4.816340 2.436794 4.643022 6.144892 21 C 4.797910 2.527950 3.431168 6.002971 5.393878 22 C 3.914111 4.506015 6.162183 4.777046 2.434731 23 C 5.056830 5.074230 2.788956 5.162049 6.512679 24 C 4.940031 5.572435 7.019644 5.312293 3.585314 25 C 5.598239 3.473840 4.010421 6.515943 6.180157 26 C 6.159267 6.717914 8.317093 6.569230 4.720255 27 C 5.225182 5.824340 7.024707 5.364630 4.127705 28 C 7.354372 7.857436 9.422438 7.643456 5.971425 29 C 6.588558 7.106054 8.298937 6.631647 5.513349 30 C 7.537472 8.025572 9.413562 7.669333 6.301403 31 C 8.921390 9.363533 10.722142 8.981335 7.721543 32 H 1.095004 2.806620 2.643404 2.158948 2.117179 33 H 2.859292 1.092729 3.455206 4.189654 2.642381 34 H 2.721650 1.089879 2.897611 4.203668 3.033279 35 H 2.160537 4.172175 3.510133 1.090486 2.737817 36 H 2.170088 4.239850 2.691132 1.092347 3.443567 37 H 2.162246 4.697344 4.010189 1.092017 2.722434 38 H 3.227512 2.449939 2.685973 3.766269 3.750237 39 H 3.735003 3.917208 2.133553 3.577346 4.908377 40 H 5.159447 5.044433 3.426071 5.646108 6.479833 41 H 5.604011 5.735713 3.423558 5.339393 6.999062 42 H 4.941998 2.860827 3.752124 6.229916 5.528642 43 H 4.948877 5.363727 7.158861 5.825770 3.494298 44 H 6.457713 4.456933 4.797645 7.243119 7.037778 45 H 6.334152 6.888105 8.583638 6.863291 4.839145 46 H 4.580804 5.215200 6.173494 4.623052 3.727918 47 H 8.291571 8.765515 10.410278 8.612224 6.866427 48 H 7.060303 7.543148 8.550197 6.972272 6.151183 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767523 0.000000 19 C 1.383895 2.789571 7.991641 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402082 4.185375 6.869808 4.129207 4.805164 22 C 6.652099 7.247077 1.368373 8.007706 8.521405 23 C 2.362383 2.386055 8.617110 1.386680 1.385389 24 C 7.910841 7.745806 1.475049 9.258109 9.116972 25 C 4.534242 4.153600 7.384470 5.130803 4.785971 26 C 9.125765 9.106620 2.508054 10.487248 10.473690 27 C 8.099194 7.516196 2.484380 9.395350 8.888532 28 C 10.321743 10.101017 3.778911 11.674640 11.479453 29 C 9.422683 8.687728 3.763800 10.700485 10.047365 30 C 10.454066 9.913447 4.266663 11.770855 11.286153 31 C 11.808063 11.139154 5.704592 13.109403 12.500489 32 H 2.765945 3.846523 4.315012 3.985860 4.811413 33 H 4.123114 4.471008 3.659655 5.449166 5.722612 34 H 2.942032 4.210160 4.680631 4.229905 5.209975 35 H 4.551621 3.774512 4.071402 5.567805 4.933599 36 H 3.381423 2.958685 5.335337 4.156492 3.803191 37 H 4.574517 4.589582 4.290071 5.532190 5.540491 38 H 3.962718 2.851588 4.917876 5.012654 4.165621 39 H 3.355049 1.083638 6.547195 3.873173 2.148358 40 H 2.153591 3.872204 8.656408 1.082680 3.413385 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335488 4.693745 7.094893 3.997516 5.204992 43 H 7.567642 8.282153 2.213682 8.914738 9.544903 44 H 5.408492 4.672904 8.125118 5.877460 5.188539 45 H 9.249212 9.498283 2.735439 10.614047 10.840232 46 H 7.330484 6.551082 2.673395 8.581720 7.912425 47 H 11.257782 11.134432 4.655194 12.619617 12.511555 48 H 9.761861 8.771604 4.633866 10.983982 10.096328 21 22 23 24 25 21 C 0.000000 22 C 6.837642 0.000000 23 C 4.756595 8.826067 0.000000 24 C 7.934325 2.536679 9.768363 0.000000 25 C 2.091511 7.702245 5.217841 8.162794 0.000000 26 C 9.018226 3.022599 11.072163 1.401364 9.328293 27 C 8.099929 3.766747 9.714101 1.400856 7.980289 28 C 10.094501 4.404394 12.174936 2.421960 10.202400 29 C 9.280710 4.948081 10.948935 2.422023 8.981689 30 C 10.212185 5.203032 12.118499 2.791753 10.044089 31 C 11.474512 6.616784 13.395525 4.229699 11.163021 32 H 4.769771 4.230505 4.838547 5.697217 5.924845 33 H 3.245748 3.817197 6.102060 4.692273 3.888670 34 H 2.642763 4.444636 5.188140 5.971791 4.134688 35 H 6.321316 4.869949 5.694302 4.863360 6.510839 36 H 5.984568 5.798469 4.302632 6.375293 6.461715 37 H 6.875159 4.677854 5.930693 5.330835 7.535785 38 H 3.770890 5.622250 5.057094 5.622976 3.251050 39 H 4.680609 7.217166 3.372270 7.354248 4.238206 40 H 4.581331 8.524380 2.163054 9.986767 5.829423 41 H 5.641973 9.388800 2.141532 9.781215 5.300249 42 H 1.081185 6.861771 4.882266 8.273501 3.152428 43 H 7.557389 1.079922 9.796673 2.941686 8.488273 44 H 3.135850 8.551625 5.751296 8.774885 1.080504 45 H 9.162896 2.726989 11.317250 2.161991 9.694879 46 H 7.454495 4.031053 8.803273 2.146684 7.218472 47 H 10.969002 5.068216 13.169591 3.406310 11.139217 48 H 9.609827 5.890326 11.100702 3.406704 9.085783 26 27 28 29 30 26 C 0.000000 27 C 2.416564 0.000000 28 C 1.385765 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400224 1.399182 0.000000 31 C 3.721616 3.722290 2.455585 2.455194 1.437946 32 H 6.805517 6.152507 8.075684 7.531522 8.391743 33 H 5.792539 4.971231 6.891921 6.215539 7.072692 34 H 7.002709 6.439302 8.235058 7.760570 8.567891 35 H 6.183707 4.662355 7.124134 5.845694 6.978162 36 H 7.651010 6.349343 8.708641 7.584864 8.678716 37 H 6.461430 5.534675 7.555057 6.775403 7.690720 38 H 6.961926 5.266989 7.824673 6.356922 7.560514 39 H 8.745057 6.945521 9.631525 8.025124 9.310916 40 H 11.157693 10.230721 12.393451 11.562691 12.577943 41 H 11.162470 9.422374 12.094535 10.502169 11.793664 42 H 9.287637 8.600476 10.443536 9.835951 10.691539 43 H 2.916143 4.304224 4.246814 5.302404 5.276913 44 H 9.947099 8.448384 10.720390 9.340826 10.442142 45 H 1.084505 3.404044 2.133956 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394332 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398309 3.329253 0.000000 34 H 9.946576 2.562209 1.782545 0.000000 35 H 8.226745 3.061651 4.269413 4.699611 0.000000 36 H 9.963278 2.502436 4.747916 4.521916 1.777485 37 H 9.003322 2.488117 4.909122 4.831506 1.774753 38 H 8.740975 4.038715 2.567894 3.507069 3.450581 39 H 10.467906 4.300904 4.513772 4.670745 3.444585 40 H 13.942984 4.520698 6.127515 4.696287 6.453962 41 H 12.943884 5.785600 6.577218 6.217411 5.484786 42 H 12.000566 4.678433 3.636497 2.534680 6.707159 43 H 6.618983 5.166603 4.632107 5.206476 5.932546 44 H 11.472959 6.864984 4.778287 5.186482 7.124799 45 H 4.587358 6.825821 5.997126 7.006792 6.639118 46 H 4.600729 5.592537 4.467564 5.939371 3.821997 47 H 2.674336 8.951068 7.786676 9.075169 8.138848 48 H 2.673181 8.067943 6.701148 8.300423 6.074101 36 37 38 39 40 36 H 0.000000 37 H 1.773972 0.000000 38 H 3.963693 4.801171 0.000000 39 H 3.095285 4.632512 2.390032 0.000000 40 H 4.975794 6.201098 5.988402 4.955787 0.000000 41 H 4.460372 6.230050 4.724910 2.501819 4.297649 42 H 6.205301 6.991505 4.582177 5.346297 4.212412 43 H 6.842731 5.654999 6.600572 8.272124 9.365272 44 H 7.148476 8.296885 3.768107 4.599094 6.604730 45 H 7.950748 6.661118 7.482051 9.248879 11.196676 46 H 5.533253 4.945377 4.345627 5.923609 9.468719 47 H 9.688921 8.460566 8.858967 10.691139 13.301312 48 H 7.840351 7.199155 6.449374 8.003736 11.902740 41 42 43 44 45 41 H 0.000000 42 H 6.127954 0.000000 43 H 10.431175 7.512999 0.000000 44 H 5.503111 4.168857 9.340962 0.000000 45 H 11.600623 9.310550 2.267150 10.392991 0.000000 46 H 8.400483 8.022387 4.774012 7.654953 4.295394 47 H 13.147674 11.271249 4.702814 11.667705 2.461277 48 H 10.446553 10.255577 6.322273 9.330413 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894082 0.0617402 0.0598220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730048402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3346. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3346. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1641 864. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000003172 -0.000002027 2 9 0.000000503 -0.000002430 -0.000000169 3 9 -0.000000305 0.000001277 0.000000600 4 8 -0.000000309 0.000001432 0.000000668 5 7 0.000000080 -0.000001118 0.000003073 6 7 -0.000000073 -0.000000225 -0.000001496 7 7 -0.000000313 0.000000244 0.000004056 8 7 -0.000000182 -0.000001225 0.000005262 9 7 -0.000000596 0.000002728 -0.000001045 10 6 -0.000000058 0.000000028 0.000000270 11 6 0.000000248 -0.000000416 -0.000001527 12 6 0.000000184 -0.000001387 0.000001488 13 6 -0.000000100 0.000000327 0.000000363 14 6 -0.000000017 0.000001029 -0.000002726 15 6 0.000000426 -0.000001066 -0.000001747 16 6 0.000000197 -0.000000848 0.000000139 17 6 -0.000000414 0.000001928 0.000000674 18 6 0.000000328 -0.000001130 -0.000001738 19 6 0.000000114 -0.000000615 0.000000225 20 6 -0.000000515 0.000002261 0.000000729 21 6 0.000000215 -0.000002068 0.000003890 22 6 0.000000655 -0.000002780 -0.000001843 23 6 -0.000000218 0.000000977 0.000000537 24 6 0.000000219 -0.000000308 -0.000001566 25 6 -0.000000247 0.000000082 0.000005214 26 6 0.000000373 -0.000001096 -0.000001980 27 6 -0.000000203 0.000001308 -0.000001091 28 6 0.000000135 -0.000000370 -0.000001749 29 6 -0.000000443 0.000002081 -0.000000993 30 6 -0.000000280 0.000001242 -0.000001277 31 6 -0.000000068 0.000002170 -0.000001303 32 1 0.000000397 -0.000001430 -0.000001914 33 1 0.000000164 -0.000001450 0.000001584 34 1 0.000000467 -0.000002582 0.000001026 35 1 -0.000000263 0.000001999 -0.000002400 36 1 -0.000000145 0.000001477 -0.000002710 37 1 0.000000107 0.000000665 -0.000004037 38 1 -0.000000428 0.000001524 0.000001875 39 1 -0.000000653 0.000002917 0.000000814 40 1 0.000000316 -0.000001606 0.000000055 41 1 -0.000000763 0.000003488 0.000000983 42 1 0.000000398 -0.000003159 0.000003468 43 1 0.000000900 -0.000003741 -0.000002026 44 1 -0.000000600 0.000001060 0.000006214 45 1 0.000000628 -0.000002342 -0.000002397 46 1 -0.000000339 0.000001922 -0.000000755 47 1 0.000000346 -0.000000950 -0.000002153 48 1 -0.000000633 0.000003348 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000050 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= 1.32D-11 DEPred=-1.96D-12 R=-6.74D+00 Trust test=-6.74D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-6.91390102D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 -0.00000 -0.00000 3.29676 R2 3.24143 0.00000 0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 0.00000 0.00000 0.00000 0.00000 2.53296 R5 2.65963 0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.74178 -0.00000 0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 -0.00000 0.00000 0.00000 0.00000 2.53496 R10 2.44971 -0.00000 0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49980 0.00000 0.00000 -0.00000 -0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93961 0.00000 0.00000 -0.00000 -0.00000 2.93961 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 0.00000 0.00000 2.89472 R19 2.89271 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 0.00000 0.00000 -0.00000 -0.00000 2.61518 R30 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 0.00000 0.00000 0.00000 0.00000 2.58585 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R35 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R36 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61801 R37 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64819 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64723 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56113 0.00000 0.00000 0.00000 0.00000 1.56113 A2 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A5 2.26354 -0.00000 0.00000 -0.00000 -0.00000 2.26354 A6 1.95015 0.00000 0.00000 0.00000 0.00000 1.95015 A7 1.79324 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92932 -0.00000 0.00000 0.00000 0.00000 1.92932 A12 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A14 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A15 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 -0.00000 0.00000 -0.00000 -0.00000 1.94880 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A20 1.88194 0.00000 0.00000 -0.00000 -0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13223 -0.00000 0.00000 -0.00000 -0.00000 2.13223 A28 2.11550 0.00000 0.00000 0.00000 0.00000 2.11550 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89917 -0.00000 0.00000 -0.00000 -0.00000 1.89917 A35 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18058 -0.00000 0.00000 0.00000 0.00000 2.18058 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A44 2.09234 -0.00000 0.00000 -0.00000 -0.00000 2.09234 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A47 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11466 0.00000 0.00000 -0.00000 -0.00000 2.11466 A50 2.12638 -0.00000 0.00000 0.00000 0.00000 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A54 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10965 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08192 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A63 2.11792 -0.00000 0.00000 0.00000 0.00000 2.11793 A64 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00090 -0.00000 0.00000 0.00000 0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 -0.00000 0.00000 -0.00000 -0.00000 2.15753 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A71 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A73 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A74 2.10053 -0.00000 0.00000 -0.00000 -0.00000 2.10053 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08684 A76 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A78 2.08719 -0.00000 0.00000 0.00000 0.00000 2.08719 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A81 2.10048 0.00000 0.00000 -0.00000 -0.00000 2.10048 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A84 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D2 -3.13834 0.00000 0.00000 0.00000 0.00000 -3.13834 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 0.00001 0.00001 3.12661 D5 -2.90007 0.00000 0.00000 0.00001 0.00001 -2.90006 D6 -0.82120 -0.00000 0.00000 0.00001 0.00001 -0.82119 D7 1.30089 -0.00000 0.00000 0.00001 0.00001 1.30090 D8 3.02895 -0.00000 0.00000 -0.00001 -0.00001 3.02894 D9 0.01403 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01990 -0.00000 0.00000 -0.00002 -0.00002 -1.01991 D11 1.05744 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0.00000 0.00000 0.00000 3.13961 D30 -0.92873 -0.00000 0.00000 -0.00001 -0.00001 -0.92874 D31 1.22458 -0.00000 0.00000 -0.00001 -0.00001 1.22457 D32 -3.00909 -0.00000 0.00000 -0.00001 -0.00001 -3.00910 D33 -2.99482 -0.00000 0.00000 -0.00001 -0.00001 -2.99482 D34 -0.84150 -0.00000 0.00000 -0.00001 -0.00001 -0.84151 D35 1.20801 -0.00000 0.00000 -0.00001 -0.00001 1.20801 D36 1.16521 -0.00000 0.00000 -0.00000 -0.00000 1.16520 D37 -2.96467 -0.00000 0.00000 -0.00000 -0.00000 -2.96467 D38 -0.91515 -0.00000 0.00000 -0.00000 -0.00000 -0.91516 D39 1.29056 0.00000 0.00000 -0.00000 -0.00000 1.29056 D40 -0.78987 -0.00000 0.00000 -0.00000 -0.00000 -0.78987 D41 -2.90113 -0.00000 0.00000 -0.00000 -0.00000 -2.90114 D42 -2.94488 0.00000 0.00000 -0.00000 -0.00000 -2.94488 D43 1.25788 -0.00000 0.00000 -0.00000 -0.00000 1.25788 D44 -0.85338 -0.00000 0.00000 -0.00001 -0.00001 -0.85339 D45 -0.83209 0.00000 0.00000 -0.00000 -0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 -0.00000 -0.00000 -2.91252 D47 1.25941 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3.13406 D84 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D85 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D86 -3.12662 -0.00000 0.00000 -0.00001 -0.00001 -3.12663 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95701 -0.00000 0.00000 -0.00012 -0.00012 -2.95713 D90 0.18466 -0.00000 0.00000 -0.00012 -0.00012 0.18454 D91 0.19275 -0.00000 0.00000 -0.00013 -0.00013 0.19263 D92 -2.94877 -0.00000 0.00000 -0.00012 -0.00012 -2.94890 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D95 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D96 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D97 3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D102 0.02110 -0.00000 0.00000 -0.00001 -0.00001 0.02109 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12056 -0.00000 0.00000 -0.00001 -0.00001 -3.12057 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D107 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13812 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12435 0.00000 0.00000 0.00001 0.00001 3.12436 D112 -0.01068 0.00000 0.00000 0.00001 0.00001 -0.01068 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13409 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D124 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000455 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.943282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757816 -1.550712 2.613051 2 9 0 -3.555458 -0.924302 1.740451 3 9 0 -6.938799 -0.986691 -1.491137 4 8 0 -0.783500 0.306814 -1.221862 5 7 0 -2.203782 2.004647 0.784490 6 7 0 1.569205 -1.036959 0.238669 7 7 0 -1.994648 2.742612 -0.325294 8 7 0 -3.829738 3.466273 0.764787 9 7 0 8.696813 0.780413 -1.731155 10 6 0 -1.506662 -0.179499 -0.116710 11 6 0 -0.867567 -1.537871 0.290951 12 6 0 -1.387738 0.834057 1.046913 13 6 0 -2.976275 -0.397510 -0.489786 14 6 0 -0.783455 -2.491130 -0.903805 15 6 0 0.498721 -1.349547 0.899594 16 6 0 -3.934627 -0.764336 0.453197 17 6 0 -3.420326 -0.237573 -1.803038 18 6 0 2.669099 -0.932666 1.066651 19 6 0 -5.270063 -0.968427 0.152987 20 6 0 -4.752098 -0.433345 -2.158058 21 6 0 -3.306626 2.438564 1.412914 22 6 0 2.416194 -1.173750 2.389664 23 6 0 -5.651863 -0.795503 -1.168833 24 6 0 3.973883 -0.574165 0.479466 25 6 0 -2.993488 3.608017 -0.292589 26 6 0 5.158061 -0.666357 1.223136 27 6 0 4.034256 -0.132036 -0.848418 28 6 0 6.375313 -0.316823 0.660583 29 6 0 5.247064 0.218507 -1.422344 30 6 0 6.420955 0.127788 -0.666394 31 6 0 7.681613 0.489276 -1.256103 32 1 0 -1.519498 -1.969445 1.057609 33 1 0 -0.343406 1.144266 1.131748 34 1 0 -1.718792 0.407351 1.993571 35 1 0 -0.125091 -2.073241 -1.666095 36 1 0 -1.773499 -2.650969 -1.336801 37 1 0 -0.383537 -3.455385 -0.583214 38 1 0 -1.026479 1.241697 -1.341708 39 1 0 -2.695109 0.039285 -2.559134 40 1 0 -5.980299 -1.248899 0.920512 41 1 0 -5.093701 -0.310202 -3.178583 42 1 0 -3.674699 1.985494 2.322974 43 1 0 3.095487 -1.143409 3.228635 44 1 0 -3.115039 4.364803 -1.054160 45 1 0 5.135331 -1.024885 2.246412 46 1 0 3.117393 -0.064887 -1.421931 47 1 0 7.289523 -0.391362 1.238455 48 1 0 5.290731 0.562841 -2.449488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740730 4.679107 0.000000 4 O 4.531293 4.239657 6.295503 0.000000 5 N 4.975467 3.364466 6.045408 2.987521 0.000000 6 N 2.561246 5.341367 8.682216 3.078002 4.876958 7 N 5.885793 4.488840 6.301707 2.864231 1.349055 8 N 7.044989 4.506030 5.880846 4.817522 2.186429 9 N 9.345262 12.848199 15.736982 9.505788 11.253896 10 C 3.802589 2.863799 5.661158 1.407417 2.463459 11 C 2.834463 3.114847 6.351338 2.387160 3.818178 12 C 3.569778 2.876080 6.369544 2.406330 1.450887 13 C 4.990081 2.363666 4.129338 2.416665 2.826815 14 C 3.953249 4.138965 6.363690 2.815964 5.007961 15 C 1.744572 4.162240 7.820739 2.981309 4.308989 16 C 5.225168 1.351436 3.585376 3.725961 3.282202 17 C 6.219569 3.611948 3.610832 2.754446 3.633569 18 C 2.535022 6.260925 9.942680 4.323660 5.696700 19 C 6.536535 2.337062 2.342681 4.862683 4.317411 20 C 7.373679 4.107476 2.352156 4.144161 4.593072 21 C 5.820167 3.387930 5.775687 4.225229 1.341441 22 C 1.715290 6.012015 10.129733 5.047101 5.832921 23 C 7.480440 3.588236 1.340386 4.991881 4.852378 24 C 3.981070 7.642229 11.096850 5.128678 6.701258 25 C 7.009102 4.999098 6.173600 4.079894 2.086751 26 C 4.698521 8.732672 12.401771 6.498248 7.843686 27 C 4.972873 8.058144 11.025037 4.852095 6.793005 28 C 6.073787 10.007765 13.503488 7.428400 8.888501 29 C 6.290302 9.423040 12.245509 6.034542 7.973426 30 C 6.755979 10.316424 13.431503 7.228054 8.945040 31 C 8.189680 11.715345 14.696604 8.467149 10.206929 32 H 2.789426 2.388248 6.068833 3.304396 4.041812 33 H 3.266474 3.868691 7.410783 2.536629 2.078904 34 H 3.217352 2.282698 6.429231 3.350206 2.061176 35 H 4.400415 4.969107 6.902014 2.509085 5.191867 36 H 4.818657 3.953003 5.428992 3.121185 5.134178 37 H 3.891860 4.676204 7.063302 3.836924 5.915730 38 H 5.159590 4.537289 6.320092 0.973348 2.547323 39 H 6.418901 4.489447 4.494680 2.348216 3.909459 40 H 6.953990 2.580216 2.608357 5.832386 4.986596 41 H 8.325992 5.190396 2.590270 4.773604 5.423662 42 H 5.677683 2.969927 5.834010 4.872664 2.128591 43 H 2.451437 6.818927 11.089981 6.079194 6.630712 44 H 7.964971 5.998204 6.591706 4.683105 3.127517 45 H 4.424201 8.706086 12.639436 6.988198 8.073281 46 H 4.904728 7.434123 10.098589 3.923666 6.120961 47 H 6.774717 10.869665 14.500007 8.468430 9.801519 48 H 7.116440 9.900618 12.364500 6.202330 8.288856 6 7 8 9 10 6 N 0.000000 7 N 5.225348 0.000000 8 N 7.050141 2.253778 0.000000 9 N 7.614844 10.960566 13.052128 0.000000 10 C 3.212863 2.969910 4.411958 10.374910 0.000000 11 C 2.488272 4.469072 5.834418 10.046925 1.555572 12 C 3.591305 2.427730 3.601600 10.460339 1.547726 13 C 4.647679 3.294088 4.151045 11.797859 1.531821 14 C 2.992468 5.403121 6.895991 10.062950 2.546799 15 C 1.296329 4.946009 6.476562 8.869401 2.534453 16 C 5.514754 4.082677 4.243365 12.911658 2.561610 17 C 5.450046 3.619086 4.525463 12.160037 2.551310 18 C 1.380651 6.098828 7.853449 6.862629 4.405063 19 C 6.840147 4.972816 4.702701 14.201480 3.854650 20 C 6.787306 4.587947 4.959919 13.510316 3.842446 21 C 6.101789 2.198885 1.322838 12.518672 3.526169 22 C 2.315789 6.493413 7.948692 7.761834 4.760173 23 C 7.360923 5.158007 5.022128 14.445906 4.320777 24 C 2.460618 6.875465 8.792216 5.387744 5.526985 25 C 6.532703 1.321998 1.355525 12.113131 4.072697 26 C 3.739842 8.073411 9.902992 4.831536 6.815479 27 C 2.842028 6.699623 8.797310 4.832310 5.589224 28 C 4.878041 8.965955 10.884197 3.509088 7.921400 29 C 4.226324 7.747065 9.885336 3.508827 6.890277 30 C 5.071021 8.819071 10.875222 2.595990 7.952590 31 C 6.474973 9.978675 12.060585 1.158044 9.282773 32 H 3.328705 4.933728 5.913543 10.941294 2.140817 33 H 3.035360 2.721081 4.204865 9.489686 2.159668 34 H 3.997078 3.302525 3.914462 11.067862 2.200608 35 H 2.751844 5.337174 7.093646 9.272193 2.809909 36 H 4.032469 5.492064 6.787153 11.025304 2.769114 37 H 3.215194 6.409163 7.848743 10.085261 3.494348 38 H 3.798347 2.055042 4.152629 9.742014 1.936748 39 H 5.212521 3.576124 4.907146 11.445991 2.725016 40 H 7.583194 5.776643 5.184787 15.052144 4.715175 41 H 7.523304 5.202409 5.604421 13.909089 4.717944 42 H 6.401412 3.226317 2.155155 13.074497 3.916585 43 H 3.358685 7.324004 8.676315 7.724989 5.770635 44 H 7.265850 2.101910 2.150981 12.362282 4.910842 45 H 4.092485 8.464296 10.135984 5.635981 7.100359 46 H 2.469697 5.934444 8.094038 5.651555 4.806102 47 H 5.842808 9.922849 11.778950 3.488854 8.902484 48 H 4.861615 7.895590 10.096753 3.487798 7.224781 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521234 2.530148 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507532 2.889387 3.861651 2.489866 0.000000 16 C 3.167261 3.064964 1.393635 3.840984 4.494032 17 C 3.548541 3.660877 1.395490 3.583326 4.888725 18 C 3.670965 4.424887 5.880402 4.269852 2.216357 19 C 4.441314 4.372699 2.449605 4.854388 5.829369 20 C 4.723051 4.816333 2.436794 4.643033 6.144897 21 C 4.797900 2.527950 3.431139 6.002954 5.393880 22 C 3.914111 4.506014 6.162183 4.777047 2.434731 23 C 5.056834 5.074225 2.788956 5.162053 6.512683 24 C 4.940031 5.572438 7.019641 5.312293 3.585314 25 C 5.598234 3.473839 4.010416 6.515936 6.180151 26 C 6.159277 6.717870 8.317079 6.569269 4.720263 27 C 5.225170 5.824400 7.024716 5.364581 4.127698 28 C 7.354379 7.857400 9.422423 7.643486 5.971431 29 C 6.588547 7.106105 8.298943 6.631605 5.513344 30 C 7.537471 8.025579 9.413557 7.669329 6.301404 31 C 8.921389 9.363540 10.722136 8.981331 7.721544 32 H 1.095004 2.806617 2.643409 2.158948 2.117179 33 H 2.859290 1.092729 3.455206 4.189656 2.642381 34 H 2.721651 1.089879 2.897607 4.203668 3.033288 35 H 2.160537 4.172178 3.510131 1.090486 2.737816 36 H 2.170088 4.239848 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449936 2.685977 3.766273 3.750229 39 H 3.735013 3.917200 2.133553 3.577365 4.908382 40 H 5.159446 5.044433 3.426071 5.646101 6.479835 41 H 5.604021 5.735705 3.423558 5.339408 6.999068 42 H 4.941984 2.860827 3.752083 6.229892 5.528648 43 H 4.948876 5.363728 7.158862 5.825770 3.494297 44 H 6.457710 4.456932 4.797646 7.243114 7.037771 45 H 6.334174 6.888025 8.583620 6.863364 4.839161 46 H 4.580780 5.215313 6.173517 4.622956 3.727905 47 H 8.291583 8.765454 10.410257 8.612274 6.866435 48 H 7.060285 7.543230 8.550209 6.972202 6.151174 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634294 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106925 2.428071 0.000000 21 C 3.402060 4.185329 6.869816 4.129175 4.805111 22 C 6.652102 7.247078 1.368373 8.007710 8.521407 23 C 2.362383 2.386055 8.617112 1.386681 1.385389 24 C 7.910840 7.745802 1.475049 9.258108 9.116968 25 C 4.534249 4.153578 7.384458 5.130806 4.785948 26 C 9.125754 9.106608 2.508055 10.487242 10.473683 27 C 8.099204 7.516198 2.484381 9.395356 8.888530 28 C 10.321732 10.101002 3.778912 11.674631 11.479442 29 C 9.422691 8.687726 3.763801 10.700488 10.047360 30 C 10.454064 9.913438 4.266664 11.770852 11.286144 31 C 11.808060 11.139142 5.704594 13.109399 12.500477 32 H 2.765945 3.846534 4.315013 3.985864 4.811426 33 H 4.123114 4.471005 3.659654 5.449164 5.722609 34 H 2.942028 4.210152 4.680642 4.229898 5.209965 35 H 4.551615 3.774520 4.071402 5.567800 4.933606 36 H 3.381413 2.958698 5.335338 4.156485 3.803205 37 H 4.574509 4.589594 4.290076 5.532187 5.540504 38 H 3.962724 2.851590 4.917859 5.012660 4.165625 39 H 3.355049 1.083638 6.547193 3.873173 2.148359 40 H 2.153591 3.872204 8.656410 1.082680 3.413386 41 H 3.839208 2.167391 8.869641 3.400548 1.083203 42 H 3.335445 4.693688 7.094912 3.997459 5.204923 43 H 7.567645 8.282154 2.213683 8.914743 9.544906 44 H 5.408505 4.672888 8.125101 5.877472 5.188525 45 H 9.249197 9.498272 2.735442 10.614040 10.840227 46 H 7.330506 6.551093 2.673396 8.581734 7.912428 47 H 11.257765 11.134414 4.655195 12.619605 12.511542 48 H 9.761875 8.771605 4.633867 10.983989 10.096322 21 22 23 24 25 21 C 0.000000 22 C 6.837654 0.000000 23 C 4.756548 8.826070 0.000000 24 C 7.934335 2.536681 9.768361 0.000000 25 C 2.091511 7.702236 5.217830 8.162781 0.000000 26 C 9.018175 3.022593 11.072157 1.401365 9.328208 27 C 8.100009 3.766758 9.714101 1.400857 7.980359 28 C 10.094459 4.404392 12.174928 2.421961 10.202321 29 C 9.280784 4.948091 10.948932 2.422024 8.981750 30 C 10.212200 5.203037 12.118492 2.791754 10.044076 31 C 11.474527 6.616789 13.395516 4.229700 11.163005 32 H 4.769760 4.230505 4.838557 5.697218 5.924843 33 H 3.245756 3.817190 6.102057 4.692277 3.888669 34 H 2.642765 4.444646 5.188131 5.971804 4.134688 35 H 6.321300 4.869948 5.694303 4.863358 6.510830 36 H 5.984543 5.798470 4.302636 6.375292 6.461708 37 H 6.875145 4.677858 5.930698 5.330837 7.535779 38 H 3.770876 5.622234 5.057099 5.622958 3.251038 39 H 4.680562 7.217165 3.372270 7.354242 4.238172 40 H 4.581307 8.524385 2.163054 9.986768 5.829433 41 H 5.641914 9.388802 2.141532 9.781211 5.300217 42 H 1.081185 6.861796 4.882196 8.273524 3.152428 43 H 7.557408 1.079922 9.796678 2.941691 8.488267 44 H 3.135850 8.551609 5.751295 8.774864 1.080504 45 H 9.162796 2.726974 11.317247 2.161992 9.694741 46 H 7.454638 4.031068 8.803278 2.146684 7.218622 47 H 10.968923 5.068209 13.169580 3.406310 11.139095 48 H 9.609944 5.890339 11.100700 3.406705 9.085901 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428602 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805530 6.152495 8.075694 7.531511 8.391743 33 H 5.792482 4.971311 6.891876 6.215607 7.072702 34 H 7.002680 6.439363 8.235036 7.760624 8.567907 35 H 6.183744 4.662300 7.124163 5.845646 6.978155 36 H 7.651046 6.349297 8.708670 7.584822 8.678711 37 H 6.461493 5.534607 7.555108 6.775345 7.690719 38 H 6.961870 5.267021 7.824620 6.356946 7.560497 39 H 8.745044 6.945521 9.631508 8.025119 9.310903 40 H 11.157688 10.230728 12.393445 11.562696 12.577942 41 H 11.162464 9.422367 12.094525 10.502159 11.793652 42 H 9.287606 8.600561 10.443513 9.836032 10.691568 43 H 2.916130 4.304245 4.246810 5.302424 5.276924 44 H 9.947001 8.448450 10.720296 9.340883 10.442118 45 H 1.084505 3.404045 2.133954 3.875342 3.386136 46 H 3.394478 1.083543 3.874840 2.148445 3.394331 47 H 2.149182 3.875442 1.084099 3.409315 2.156937 48 H 3.875138 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398319 3.329247 0.000000 34 H 9.946592 2.562206 1.782546 0.000000 35 H 8.226738 3.061651 4.269419 4.699614 0.000000 36 H 9.963273 2.502437 4.747917 4.521912 1.777485 37 H 9.003320 2.488117 4.909124 4.831506 1.774753 38 H 8.740957 4.038715 2.567892 3.507066 3.450585 39 H 10.467891 4.300918 4.513769 4.670738 3.444601 40 H 13.942982 4.520700 6.127514 4.696281 6.453955 41 H 12.943869 5.785615 6.577214 6.217400 5.484798 42 H 12.000595 4.678417 3.636509 2.534683 6.707139 43 H 6.618994 5.166601 4.632102 5.206488 5.932545 44 H 11.472932 6.864985 4.778285 5.186482 7.124792 45 H 4.587357 6.825847 5.997020 7.006727 6.639187 46 H 4.600729 5.592514 4.467712 5.939473 3.821885 47 H 2.674337 8.951083 7.786600 9.075124 8.138896 48 H 2.673181 8.067925 6.701253 8.300503 6.074023 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963699 4.801173 0.000000 39 H 3.095308 4.632532 2.390031 0.000000 40 H 4.975784 6.201090 5.988409 4.955788 0.000000 41 H 4.460391 6.230069 4.724912 2.501819 4.297650 42 H 6.205265 6.991484 4.582161 5.346243 4.212361 43 H 6.842731 5.655001 6.600558 8.272124 9.365278 44 H 7.148474 8.296881 3.768098 4.599065 6.604748 45 H 7.950818 6.661233 7.481972 9.248866 11.196670 46 H 5.533163 4.945243 4.345718 5.923619 9.468733 47 H 9.688970 8.460648 8.858894 10.691118 13.301301 48 H 7.840280 7.199057 6.449431 8.003735 11.902748 41 42 43 44 45 41 H 0.000000 42 H 6.127881 0.000000 43 H 10.431178 7.513033 0.000000 44 H 5.503086 4.168857 9.340950 0.000000 45 H 11.600622 9.310471 2.267107 10.392840 0.000000 46 H 8.400480 8.022524 4.774039 7.655104 4.295394 47 H 13.147663 11.271193 4.702800 11.667566 2.461274 48 H 10.446540 10.255694 6.322298 9.330531 4.959485 46 47 48 46 H 0.000000 47 H 4.958922 0.000000 48 H 2.484615 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894083 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6737417328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= 0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3376 2969. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000822 -0.000003335 -0.000001783 2 9 0.000000434 -0.000002403 -0.000000154 3 9 -0.000000221 0.000001249 0.000000606 4 8 -0.000000418 0.000001385 0.000000750 5 7 0.000000314 -0.000001020 0.000003105 6 7 0.000000158 -0.000000294 -0.000001660 7 7 -0.000000847 -0.000000191 0.000003813 8 7 -0.000000414 -0.000001301 0.000005075 9 7 -0.000000289 0.000002760 -0.000001136 10 6 0.000000077 -0.000000054 0.000000215 11 6 0.000000176 -0.000000708 -0.000001617 12 6 0.000000120 -0.000001319 0.000001601 13 6 0.000000012 0.000000319 0.000000501 14 6 -0.000000085 0.000001107 -0.000002730 15 6 0.000000241 -0.000000846 -0.000001757 16 6 0.000000232 -0.000000949 0.000000071 17 6 -0.000000522 0.000001965 0.000000611 18 6 0.000000479 -0.000001263 -0.000001676 19 6 0.000000099 -0.000000606 0.000000249 20 6 -0.000000369 0.000002308 0.000000774 21 6 0.000000341 -0.000002022 0.000004026 22 6 0.000000595 -0.000002503 -0.000001986 23 6 -0.000000357 0.000001018 0.000000534 24 6 0.000000160 -0.000000269 -0.000001553 25 6 0.000000119 0.000000622 0.000005472 26 6 0.000000192 -0.000001183 -0.000001914 27 6 -0.000000243 0.000001285 -0.000000905 28 6 0.000000377 -0.000000282 -0.000001884 29 6 -0.000000432 0.000002198 -0.000001025 30 6 -0.000000127 0.000001232 -0.000001188 31 6 -0.000000570 0.000002081 -0.000001176 32 1 0.000000443 -0.000001386 -0.000002058 33 1 0.000000100 -0.000001389 0.000001559 34 1 0.000000496 -0.000002615 0.000001063 35 1 -0.000000251 0.000002016 -0.000002413 36 1 -0.000000141 0.000001488 -0.000002690 37 1 0.000000129 0.000000665 -0.000004003 38 1 -0.000000398 0.000001536 0.000001855 39 1 -0.000000646 0.000002843 0.000000778 40 1 0.000000315 -0.000001596 0.000000036 41 1 -0.000000774 0.000003456 0.000000991 42 1 0.000000459 -0.000003166 0.000003470 43 1 0.000000886 -0.000003734 -0.000002081 44 1 -0.000000616 0.000001027 0.000006173 45 1 0.000000613 -0.000002428 -0.000002507 46 1 -0.000000373 0.000001953 -0.000000724 47 1 0.000000327 -0.000001012 -0.000002228 48 1 -0.000000623 0.000003363 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000074 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= -4.09D-12 DEPred=-5.94D-11 R= 6.89D-02 Trust test= 6.89D-02 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.57306227D-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: 0.52070 0.47930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 -0.00000 -0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 -0.00000 -0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 -0.00000 0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 -0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 -0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 0.00000 0.00000 -0.00000 0.00000 2.84882 R21 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 -0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62065 0.00000 -0.00000 0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64604 -0.00000 -0.00000 0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56113 -0.00000 -0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 0.00000 -0.00000 0.00000 -0.00000 1.87580 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 -0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 -0.00000 -0.00000 0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92932 -0.00000 -0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 -0.00000 0.00000 1.94880 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13223 0.00000 0.00000 0.00000 0.00000 2.13223 A28 2.11550 -0.00000 -0.00000 -0.00000 -0.00000 2.11550 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91785 0.00000 -0.00000 0.00000 0.00000 1.91785 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A34 1.89917 0.00000 0.00000 -0.00000 0.00000 1.89917 A35 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98878 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0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.047687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757815 -1.550694 2.613055 2 9 0 -3.555460 -0.924285 1.740454 3 9 0 -6.938797 -0.986719 -1.491137 4 8 0 -0.783504 0.306812 -1.221867 5 7 0 -2.203787 2.004652 0.784479 6 7 0 1.569205 -1.036956 0.238671 7 7 0 -1.994667 2.742606 -0.325314 8 7 0 -3.829733 3.466290 0.764791 9 7 0 8.696819 0.780400 -1.731150 10 6 0 -1.506664 -0.179497 -0.116713 11 6 0 -0.867566 -1.537867 0.290954 12 6 0 -1.387740 0.834065 1.046905 13 6 0 -2.976276 -0.397514 -0.489787 14 6 0 -0.783453 -2.491130 -0.903798 15 6 0 0.498721 -1.349538 0.899597 16 6 0 -3.934629 -0.764333 0.453199 17 6 0 -3.420326 -0.237593 -1.803041 18 6 0 2.669099 -0.932658 1.066652 19 6 0 -5.270063 -0.968431 0.152989 20 6 0 -4.752097 -0.433373 -2.158062 21 6 0 -3.306617 2.438583 1.412918 22 6 0 2.416193 -1.173733 2.389667 23 6 0 -5.651862 -0.795522 -1.168834 24 6 0 3.973884 -0.574162 0.479468 25 6 0 -2.993499 3.608021 -0.292599 26 6 0 5.158069 -0.666414 1.223120 27 6 0 4.034251 -0.131977 -0.848398 28 6 0 6.375322 -0.316882 0.660568 29 6 0 5.247060 0.218564 -1.422323 30 6 0 6.420957 0.127786 -0.666390 31 6 0 7.681617 0.489269 -1.256099 32 1 0 -1.519497 -1.969438 1.057613 33 1 0 -0.343408 1.144276 1.131735 34 1 0 -1.718790 0.407362 1.993566 35 1 0 -0.125091 -2.073243 -1.666090 36 1 0 -1.773497 -2.650974 -1.336793 37 1 0 -0.383532 -3.455383 -0.583203 38 1 0 -1.026488 1.241691 -1.341722 39 1 0 -2.695109 0.039258 -2.559141 40 1 0 -5.980299 -1.248897 0.920516 41 1 0 -5.093699 -0.310242 -3.178589 42 1 0 -3.674678 1.985523 2.322989 43 1 0 3.095486 -1.143383 3.228638 44 1 0 -3.115057 4.364801 -1.054174 45 1 0 5.135342 -1.024991 2.246379 46 1 0 3.117382 -0.064783 -1.421897 47 1 0 7.289537 -0.391470 1.238425 48 1 0 5.290722 0.562942 -2.449452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445016 0.000000 3 F 8.740726 4.679107 0.000000 4 O 4.531294 4.239657 6.295503 0.000000 5 N 4.975466 3.364459 6.045415 2.987523 0.000000 6 N 2.561247 5.341371 8.682215 3.078006 4.876961 7 N 5.885796 4.488827 6.301700 2.864231 1.349055 8 N 7.044984 4.506029 5.880882 4.817533 2.186429 9 N 9.345261 12.848203 15.736987 9.505796 11.253905 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569777 2.876077 6.369548 2.406330 1.450888 13 C 4.990079 2.363666 4.129338 2.416664 2.826818 14 C 3.953250 4.138973 6.363684 2.815963 5.007962 15 C 1.744572 4.162243 7.820736 2.981310 4.308990 16 C 5.225167 1.351436 3.585376 3.725961 3.282201 17 C 6.219566 3.611948 3.610832 2.754445 3.633578 18 C 2.535022 6.260928 9.942679 4.323664 5.696703 19 C 6.536534 2.337062 2.342682 4.862683 4.317413 20 C 7.373675 4.107476 2.352155 4.144160 4.593081 21 C 5.820160 3.387932 5.775722 4.225239 1.341441 22 C 1.715290 6.012017 10.129731 5.047103 5.832921 23 C 7.480437 3.588236 1.340386 4.991880 4.852384 24 C 3.981069 7.642232 11.096850 5.128684 6.701264 25 C 7.009102 4.999090 6.173613 4.079902 2.086752 26 C 4.698521 8.732681 12.401772 6.498263 7.843718 27 C 4.972871 8.058140 11.025038 4.852089 6.792980 28 C 6.073786 10.007773 13.503491 7.428415 8.888531 29 C 6.290300 9.423037 12.245511 6.034540 7.973406 30 C 6.755978 10.316427 13.431506 7.228061 8.945047 31 C 8.189679 11.715348 14.696608 8.467156 10.206937 32 H 2.789426 2.388255 6.068828 3.304396 4.041813 33 H 3.266476 3.868690 7.410786 2.536627 2.078904 34 H 3.217347 2.282698 6.429237 3.350206 2.061176 35 H 4.400417 4.969113 6.902009 2.509084 5.191868 36 H 4.818658 3.953011 5.428986 3.121184 5.134180 37 H 3.891861 4.676213 7.063296 3.836923 5.915731 38 H 5.159594 4.537286 6.320089 0.973348 2.547326 39 H 6.418897 4.489447 4.494680 2.348216 3.909471 40 H 6.953988 2.580216 2.608357 5.832385 4.986596 41 H 8.325988 5.190396 2.590270 4.773604 5.423674 42 H 5.677672 2.969939 5.834059 4.872675 2.128591 43 H 2.451438 6.818928 11.089979 6.079196 6.630711 44 H 7.964972 5.998194 6.591713 4.683112 3.127517 45 H 4.424201 8.706098 12.639435 6.988216 8.073333 46 H 4.904725 7.434112 10.098588 3.923646 6.120906 47 H 6.774718 10.869678 14.500011 8.468449 9.801564 48 H 7.116437 9.900611 12.364503 6.202321 8.288818 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960588 13.052135 0.000000 10 C 3.212865 2.969907 4.411968 10.374915 0.000000 11 C 2.488272 4.469070 5.834427 10.046926 1.555572 12 C 3.591306 2.427730 3.601601 10.460343 1.547726 13 C 4.647681 3.294080 4.151065 11.797864 1.531821 14 C 2.992467 5.403117 6.896004 10.062950 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514756 4.082665 4.243379 12.911663 2.561610 17 C 5.450045 3.619084 4.525497 12.160044 2.551310 18 C 1.380651 6.098840 7.853450 6.862629 4.405065 19 C 6.840148 4.972805 4.702723 14.201485 3.854650 20 C 6.787304 4.587943 4.959959 13.510323 3.842446 21 C 6.101792 2.198885 1.322839 12.518674 3.526180 22 C 2.315790 6.493421 7.948687 7.761831 4.760173 23 C 7.360922 5.157999 5.022162 14.445912 4.320777 24 C 2.460618 6.875480 8.792218 5.387743 5.526988 25 C 6.532711 1.321998 1.355525 12.113149 4.072702 26 C 3.739837 8.073456 9.903024 4.831536 6.815490 27 C 2.842033 6.699604 8.797280 4.832310 5.589218 28 C 4.878039 8.965999 10.884227 3.509087 7.921410 29 C 4.226328 7.747052 9.885310 3.508827 6.890273 30 C 5.071021 8.819090 10.875226 2.595990 7.952594 31 C 6.474973 9.978695 12.060590 1.158044 9.282777 32 H 3.328704 4.933724 5.913550 10.941294 2.140817 33 H 3.035363 2.721086 4.204861 9.489690 2.159668 34 H 3.997077 3.302526 3.914461 11.067862 2.200608 35 H 2.751844 5.337171 7.093658 9.272194 2.809909 36 H 4.032468 5.492059 6.787171 11.025305 2.769114 37 H 3.215191 6.409160 7.848755 10.085257 3.494348 38 H 3.798354 2.055042 4.152640 9.742030 1.936748 39 H 5.212519 3.576128 4.907183 11.445998 2.725015 40 H 7.583195 5.776630 5.184802 15.052148 4.715175 41 H 7.523301 5.202409 5.604467 13.909096 4.717944 42 H 6.401411 3.226317 2.155155 13.074490 3.916598 43 H 3.358685 7.324011 8.676306 7.724983 5.770635 44 H 7.265860 2.101910 2.150981 12.362306 4.910846 45 H 4.092477 8.464362 10.136038 5.635982 7.100373 46 H 2.469707 5.934388 8.093978 5.651556 4.806086 47 H 5.842804 9.922910 11.778998 3.488853 8.902499 48 H 4.861621 7.895555 10.096707 3.487798 7.224773 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530150 0.000000 14 C 1.530758 3.902221 3.059919 0.000000 15 C 1.507532 2.889387 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840986 4.494032 17 C 3.548536 3.660881 1.395490 3.583318 4.888722 18 C 3.670965 4.424889 5.880403 4.269850 2.216357 19 C 4.441314 4.372701 2.449605 4.854388 5.829368 20 C 4.723046 4.816337 2.436794 4.643025 6.144894 21 C 4.797908 2.527950 3.431160 6.002966 5.393881 22 C 3.914111 4.506014 6.162183 4.777047 2.434731 23 C 5.056832 5.074229 2.788956 5.162048 6.512681 24 C 4.940031 5.572441 7.019643 5.312292 3.585314 25 C 5.598239 3.473840 4.010423 6.515942 6.180155 26 C 6.159273 6.717894 8.317086 6.569250 4.720259 27 C 5.225175 5.824379 7.024713 5.364601 4.127701 28 C 7.354376 7.857421 9.422431 7.643471 5.971428 29 C 6.588552 7.106088 8.298942 6.631621 5.513346 30 C 7.537472 8.025581 9.413561 7.669329 6.301404 31 C 8.921389 9.363543 10.722141 8.981331 7.721544 32 H 1.095004 2.806618 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897609 4.203669 3.033285 35 H 2.160537 4.172177 3.510130 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010188 1.092017 2.722435 38 H 3.227511 2.449938 2.685974 3.766271 3.750233 39 H 3.735007 3.917205 2.133553 3.577353 4.908378 40 H 5.159447 5.044433 3.426071 5.646103 6.479835 41 H 5.604015 5.735710 3.423558 5.339397 6.999064 42 H 4.941995 2.860827 3.752111 6.229908 5.528646 43 H 4.948877 5.363727 7.158861 5.825771 3.494298 44 H 6.457714 4.456933 4.797649 7.243119 7.037775 45 H 6.334164 6.888064 8.583628 6.863331 4.839153 46 H 4.580791 5.215269 6.173508 4.622997 3.727910 47 H 8.291578 8.765486 10.410268 8.612250 6.866432 48 H 7.060293 7.543200 8.550206 6.972231 6.151178 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634296 6.767522 0.000000 19 C 1.383895 2.789571 7.991643 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402077 4.185360 6.869814 4.129199 4.805147 22 C 6.652102 7.247076 1.368373 8.007710 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910843 7.745803 1.475049 9.258110 9.116969 25 C 4.534249 4.153596 7.384466 5.130809 4.785967 26 C 9.125761 9.106613 2.508055 10.487246 10.473685 27 C 8.099201 7.516196 2.484381 9.395354 8.888530 28 C 10.321739 10.101009 3.778912 11.674637 11.479446 29 C 9.422689 8.687727 3.763800 10.700488 10.047361 30 C 10.454067 9.913442 4.266664 11.770855 11.286147 31 C 11.808064 11.139148 5.704594 13.109402 12.500482 32 H 2.765946 3.846529 4.315012 3.985863 4.811420 33 H 4.123114 4.471007 3.659657 5.449166 5.722611 34 H 2.942031 4.210156 4.680640 4.229902 5.209971 35 H 4.551616 3.774512 4.071402 5.567800 4.933598 36 H 3.381416 2.958689 5.335337 4.156486 3.803195 37 H 4.574513 4.589586 4.290072 5.532187 5.540495 38 H 3.962720 2.851588 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869639 3.400548 1.083203 42 H 3.335475 4.693725 7.094904 3.997498 5.204969 43 H 7.567645 8.282152 2.213683 8.914742 9.544904 44 H 5.408501 4.672902 8.125111 5.877470 5.188539 45 H 9.249206 9.498276 2.735440 10.614044 10.840228 46 H 7.330498 6.551088 2.673395 8.581729 7.912426 47 H 11.257775 11.134422 4.655195 12.619612 12.511547 48 H 9.761871 8.771605 4.633866 10.983987 10.096324 21 22 23 24 25 21 C 0.000000 22 C 6.837647 0.000000 23 C 4.756580 8.826069 0.000000 24 C 7.934334 2.536680 9.768362 0.000000 25 C 2.091511 7.702239 5.217842 8.162791 0.000000 26 C 9.018200 3.022595 11.072160 1.401365 9.328250 27 C 8.099979 3.766753 9.714101 1.400856 7.980335 28 C 10.094481 4.404393 12.174932 2.421961 10.202362 29 C 9.280757 4.948087 10.948933 2.422024 8.981731 30 C 10.212199 5.203034 12.118495 2.791753 10.044090 31 C 11.474526 6.616787 13.395521 4.229700 11.163021 32 H 4.769768 4.230505 4.838552 5.697218 5.924846 33 H 3.245751 3.817192 6.102059 4.692281 3.888669 34 H 2.642764 4.444642 5.188137 5.971802 4.134688 35 H 6.321311 4.869949 5.694299 4.863359 6.510837 36 H 5.984560 5.798470 4.302631 6.375292 6.461715 37 H 6.875155 4.677857 5.930694 5.330833 7.535785 38 H 3.770885 5.622241 5.057095 5.622969 3.251046 39 H 4.680593 7.217164 3.372270 7.354243 4.238197 40 H 4.581326 8.524385 2.163054 9.986769 5.829432 41 H 5.641953 9.388800 2.141532 9.781211 5.300242 42 H 1.081185 6.861782 4.882243 8.273515 3.152428 43 H 7.557396 1.079922 9.796676 2.941689 8.488267 44 H 3.135850 8.551615 5.751301 8.774879 1.080504 45 H 9.162842 2.726981 11.317248 2.161991 9.694806 46 H 7.454580 4.031061 8.803276 2.146684 7.218563 47 H 10.968961 5.068212 13.169585 3.406310 11.139155 48 H 9.609899 5.890333 11.100701 3.406705 9.085859 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791377 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805524 6.152500 8.075689 7.531516 8.391743 33 H 5.792512 4.971282 6.891902 6.215584 7.072704 34 H 7.002697 6.439341 8.235050 7.760606 8.567906 35 H 6.183727 4.662323 7.124149 5.845665 6.978157 36 H 7.651029 6.349316 8.708656 7.584839 8.678711 37 H 6.461462 5.534633 7.555082 6.775365 7.690715 38 H 6.961898 5.267012 7.824648 6.356941 7.560510 39 H 8.745048 6.945519 9.631515 8.025120 9.310908 40 H 11.157692 10.230727 12.393450 11.562696 12.577945 41 H 11.162465 9.422368 12.094528 10.502162 11.793656 42 H 9.287620 8.600528 10.443525 9.836001 10.691558 43 H 2.916136 4.304235 4.246812 5.302415 5.276919 44 H 9.947050 8.448429 10.720344 9.340867 10.442137 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875443 1.084099 3.409315 2.156936 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398322 3.329249 0.000000 34 H 9.946591 2.562207 1.782545 0.000000 35 H 8.226740 3.061651 4.269417 4.699613 0.000000 36 H 9.963274 2.502437 4.747917 4.521914 1.777485 37 H 9.003316 2.488117 4.909123 4.831507 1.774753 38 H 8.740971 4.038715 2.567894 3.507068 3.450583 39 H 10.467897 4.300910 4.513771 4.670742 3.444589 40 H 13.942985 4.520700 6.127515 4.696285 6.453956 41 H 12.943874 5.785607 6.577217 6.217407 5.484787 42 H 12.000587 4.678429 3.636501 2.534681 6.707153 43 H 6.618989 5.166603 4.632103 5.206483 5.932547 44 H 11.472955 6.864987 4.778286 5.186482 7.124798 45 H 4.587358 6.825835 5.997070 7.006759 6.639156 46 H 4.600729 5.592524 4.467654 5.939432 3.821932 47 H 2.674336 8.951076 7.786639 9.075148 8.138874 48 H 2.673181 8.067933 6.701214 8.300474 6.074056 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963697 4.801172 0.000000 39 H 3.095295 4.632519 2.390031 0.000000 40 H 4.975786 6.201093 5.988405 4.955787 0.000000 41 H 4.460378 6.230057 4.724910 2.501819 4.297649 42 H 6.205288 6.991498 4.582171 5.346278 4.212397 43 H 6.842732 5.655001 6.600563 8.272122 9.365278 44 H 7.148479 8.296886 3.768105 4.599087 6.604742 45 H 7.950786 6.661179 7.482010 9.248870 11.196675 46 H 5.533202 4.945298 4.345683 5.923613 9.468729 47 H 9.688947 8.460608 8.858931 10.691126 13.301308 48 H 7.840310 7.199096 6.449412 8.003735 11.902746 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.431175 7.513013 0.000000 44 H 5.503107 4.168857 9.340953 0.000000 45 H 11.600621 9.310505 2.267127 10.392910 0.000000 46 H 8.400479 8.022468 4.774026 7.655045 4.295394 47 H 13.147666 11.271219 4.702806 11.667634 2.461276 48 H 10.446544 10.255648 6.322286 9.330490 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894080 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6729529710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000001 0.000001 -0.000000 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3686 242. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000789 -0.000003176 -0.000001923 2 9 0.000000506 -0.000002416 -0.000000182 3 9 -0.000000297 0.000001283 0.000000612 4 8 -0.000000323 0.000001431 0.000000691 5 7 0.000000065 -0.000001199 0.000003062 6 7 0.000000053 -0.000000189 -0.000001585 7 7 -0.000000298 0.000000240 0.000003960 8 7 -0.000000089 -0.000001244 0.000005275 9 7 -0.000000510 0.000002744 -0.000001077 10 6 -0.000000059 0.000000038 0.000000266 11 6 0.000000206 -0.000000478 -0.000001563 12 6 0.000000157 -0.000001431 0.000001477 13 6 -0.000000085 0.000000361 0.000000384 14 6 -0.000000035 0.000001057 -0.000002747 15 6 0.000000400 -0.000001071 -0.000001726 16 6 0.000000167 -0.000000853 0.000000167 17 6 -0.000000428 0.000001924 0.000000658 18 6 0.000000300 -0.000001160 -0.000001712 19 6 0.000000115 -0.000000606 0.000000210 20 6 -0.000000492 0.000002268 0.000000755 21 6 0.000000157 -0.000001993 0.000003944 22 6 0.000000649 -0.000002753 -0.000001867 23 6 -0.000000227 0.000000962 0.000000543 24 6 0.000000199 -0.000000287 -0.000001565 25 6 -0.000000340 0.000000105 0.000005244 26 6 0.000000361 -0.000001145 -0.000001944 27 6 -0.000000230 0.000001318 -0.000001050 28 6 0.000000205 -0.000000331 -0.000001868 29 6 -0.000000335 0.000002125 -0.000000952 30 6 -0.000000170 0.000001271 -0.000001310 31 6 -0.000000349 0.000002099 -0.000001188 32 1 0.000000394 -0.000001437 -0.000001930 33 1 0.000000203 -0.000001425 0.000001579 34 1 0.000000467 -0.000002584 0.000001020 35 1 -0.000000260 0.000002001 -0.000002400 36 1 -0.000000132 0.000001482 -0.000002691 37 1 0.000000117 0.000000665 -0.000004020 38 1 -0.000000417 0.000001536 0.000001881 39 1 -0.000000647 0.000002899 0.000000811 40 1 0.000000318 -0.000001599 0.000000051 41 1 -0.000000764 0.000003485 0.000000980 42 1 0.000000428 -0.000003150 0.000003440 43 1 0.000000874 -0.000003739 -0.000002068 44 1 -0.000000589 0.000001030 0.000006217 45 1 0.000000622 -0.000002367 -0.000002431 46 1 -0.000000359 0.000001928 -0.000000749 47 1 0.000000330 -0.000000964 -0.000002170 48 1 -0.000000642 0.000003349 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001706 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 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= 1.36D-12 DEPred=-4.05D-11 R=-3.37D-02 Trust test=-3.37D-02 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.03649674D-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: 0.72620 0.27380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 0.00000 -0.00000 0.00000 0.00000 3.29676 R2 3.24143 -0.00000 -0.00000 -0.00000 -0.00000 3.24143 R3 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R4 2.53296 0.00000 0.00000 -0.00000 0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 -0.00000 -0.00000 -0.00000 -0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 -0.00000 -0.00000 -0.00000 -0.00000 2.44971 R11 2.60905 0.00000 -0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49980 0.00000 -0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 -0.00000 0.00000 -0.00000 2.56157 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93961 0.00000 -0.00000 0.00000 -0.00000 2.93961 R17 2.92478 -0.00000 -0.00000 -0.00000 -0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 -0.00000 0.00000 0.00000 2.84882 R21 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61518 -0.00000 -0.00000 0.00000 -0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.811607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550698 2.613053 2 9 0 -3.555459 -0.924288 1.740453 3 9 0 -6.938798 -0.986712 -1.491137 4 8 0 -0.783504 0.306813 -1.221867 5 7 0 -2.203786 2.004650 0.784483 6 7 0 1.569205 -1.036957 0.238669 7 7 0 -1.994667 2.742606 -0.325310 8 7 0 -3.829733 3.466288 0.764798 9 7 0 8.696819 0.780401 -1.731149 10 6 0 -1.506664 -0.179497 -0.116714 11 6 0 -0.867566 -1.537868 0.290951 12 6 0 -1.387739 0.834063 1.046906 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783453 -2.491129 -0.903803 15 6 0 0.498721 -1.349541 0.899595 16 6 0 -3.934628 -0.764333 0.453198 17 6 0 -3.420326 -0.237589 -1.803041 18 6 0 2.669099 -0.932660 1.066651 19 6 0 -5.270063 -0.968429 0.152989 20 6 0 -4.752098 -0.433367 -2.158061 21 6 0 -3.306616 2.438579 1.412923 22 6 0 2.416192 -1.173736 2.389665 23 6 0 -5.651863 -0.795518 -1.168833 24 6 0 3.973884 -0.574163 0.479467 25 6 0 -2.993499 3.608020 -0.292593 26 6 0 5.158066 -0.666395 1.223127 27 6 0 4.034254 -0.131997 -0.848405 28 6 0 6.375319 -0.316863 0.660575 29 6 0 5.247063 0.218544 -1.422329 30 6 0 6.420958 0.127785 -0.666390 31 6 0 7.681617 0.489269 -1.256098 32 1 0 -1.519497 -1.969441 1.057609 33 1 0 -0.343407 1.144274 1.131736 34 1 0 -1.718788 0.407359 1.993566 35 1 0 -0.125090 -2.073239 -1.666095 36 1 0 -1.773497 -2.650972 -1.336799 37 1 0 -0.383532 -3.455382 -0.583211 38 1 0 -1.026488 1.241693 -1.341720 39 1 0 -2.695110 0.039263 -2.559140 40 1 0 -5.980299 -1.248896 0.920516 41 1 0 -5.093700 -0.310234 -3.178588 42 1 0 -3.674677 1.985518 2.322993 43 1 0 3.095484 -1.143388 3.228637 44 1 0 -3.115057 4.364801 -1.054167 45 1 0 5.135337 -1.024956 2.246391 46 1 0 3.117387 -0.064819 -1.421909 47 1 0 7.289532 -0.391434 1.238437 48 1 0 5.290727 0.562905 -2.449464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531293 4.239657 6.295503 0.000000 5 N 4.975464 3.364458 6.045414 2.987523 0.000000 6 N 2.561247 5.341370 8.682215 3.078006 4.876961 7 N 5.885795 4.488826 6.301698 2.864230 1.349055 8 N 7.044982 4.506028 5.880878 4.817533 2.186429 9 N 9.345261 12.848202 15.736988 9.505797 11.253905 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569775 2.876077 6.369547 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138973 6.363686 2.815962 5.007962 15 C 1.744572 4.162242 7.820737 2.981310 4.308989 16 C 5.225166 1.351436 3.585376 3.725961 3.282199 17 C 6.219566 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260927 9.942679 4.323664 5.696702 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593080 21 C 5.820158 3.387931 5.775719 4.225239 1.341441 22 C 1.715290 6.012015 10.129730 5.047103 5.832919 23 C 7.480436 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642231 11.096851 5.128684 6.701263 25 C 7.009101 4.999089 6.173609 4.079901 2.086752 26 C 4.698521 8.732678 12.401772 6.498260 7.843708 27 C 4.972872 8.058142 11.025039 4.852094 6.792991 28 C 6.073787 10.007770 13.503491 7.428412 8.888522 29 C 6.290301 9.423039 12.245513 6.034543 7.973415 30 C 6.755978 10.316426 13.431507 7.228061 8.945047 31 C 8.189679 11.715347 14.696608 8.467156 10.206937 32 H 2.789426 2.388255 6.068828 3.304396 4.041813 33 H 3.266475 3.868690 7.410785 2.536627 2.078904 34 H 3.217345 2.282698 6.429237 3.350206 2.061176 35 H 4.400417 4.969113 6.902011 2.509083 5.191868 36 H 4.818658 3.953012 5.428988 3.121184 5.134180 37 H 3.891862 4.676214 7.063298 3.836923 5.915730 38 H 5.159594 4.537286 6.320089 0.973348 2.547326 39 H 6.418897 4.489447 4.494680 2.348216 3.909471 40 H 6.953987 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423672 42 H 5.677669 2.969939 5.834057 4.872675 2.128591 43 H 2.451438 6.818926 11.089978 6.079195 6.630709 44 H 7.964971 5.998193 6.591709 4.683111 3.127517 45 H 4.424201 8.706093 12.639435 6.988212 8.073315 46 H 4.904726 7.434117 10.098590 3.923656 6.120927 47 H 6.774718 10.869673 14.500010 8.468445 9.801550 48 H 7.116438 9.900615 12.364505 6.202327 8.288834 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960588 13.052135 0.000000 10 C 3.212865 2.969907 4.411968 10.374915 0.000000 11 C 2.488272 4.469070 5.834426 10.046926 1.555572 12 C 3.591306 2.427730 3.601601 10.460343 1.547726 13 C 4.647681 3.294079 4.151064 11.797864 1.531821 14 C 2.992467 5.403117 6.896003 10.062949 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514756 4.082664 4.243377 12.911663 2.561610 17 C 5.450045 3.619082 4.525495 12.160044 2.551310 18 C 1.380651 6.098839 7.853449 6.862629 4.405065 19 C 6.840148 4.972803 4.702720 14.201485 3.854650 20 C 6.787305 4.587941 4.959956 13.510324 3.842446 21 C 6.101791 2.198885 1.322839 12.518673 3.526179 22 C 2.315790 6.493420 7.948685 7.761832 4.760173 23 C 7.360923 5.157997 5.022158 14.445913 4.320777 24 C 2.460618 6.875480 8.792218 5.387743 5.526988 25 C 6.532711 1.321998 1.355525 12.113150 4.072702 26 C 3.739839 8.073446 9.903013 4.831536 6.815487 27 C 2.842032 6.699616 8.797293 4.832310 5.589221 28 C 4.878040 8.965990 10.884217 3.509087 7.921408 29 C 4.226326 7.747064 9.885322 3.508827 6.890275 30 C 5.071021 8.819090 10.875226 2.595990 7.952594 31 C 6.474973 9.978696 12.060590 1.158044 9.282777 32 H 3.328704 4.933724 5.913550 10.941294 2.140817 33 H 3.035362 2.721085 4.204861 9.489689 2.159668 34 H 3.997076 3.302526 3.914461 11.067860 2.200608 35 H 2.751844 5.337170 7.093657 9.272194 2.809909 36 H 4.032468 5.492058 6.787170 11.025304 2.769114 37 H 3.215190 6.409159 7.848754 10.085256 3.494348 38 H 3.798355 2.055042 4.152640 9.742030 1.936748 39 H 5.212520 3.576127 4.907182 11.445999 2.725015 40 H 7.583195 5.776628 5.184799 15.052148 4.715175 41 H 7.523302 5.202407 5.604464 13.909097 4.717944 42 H 6.401410 3.226317 2.155155 13.074489 3.916598 43 H 3.358685 7.324010 8.676303 7.724985 5.770634 44 H 7.265861 2.101910 2.150981 12.362308 4.910845 45 H 4.092480 8.464344 10.136018 5.635981 7.100369 46 H 2.469704 5.934413 8.094002 5.651556 4.806093 47 H 5.842805 9.922896 11.778981 3.488853 8.902495 48 H 4.861619 7.895574 10.096727 3.487798 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507533 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494032 17 C 3.548537 3.660881 1.395490 3.583319 4.888723 18 C 3.670965 4.424887 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854389 5.829368 20 C 4.723046 4.816337 2.436794 4.643026 6.144894 21 C 4.797907 2.527950 3.431159 6.002965 5.393880 22 C 3.914111 4.506012 6.162182 4.777048 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572440 7.019643 5.312292 3.585314 25 C 5.598238 3.473839 4.010421 6.515942 6.180155 26 C 6.159274 6.717886 8.317084 6.569256 4.720260 27 C 5.225174 5.824386 7.024716 5.364593 4.127700 28 C 7.354377 7.857414 9.422429 7.643476 5.971429 29 C 6.588551 7.106095 8.298944 6.631615 5.513345 30 C 7.537472 8.025581 9.413561 7.669329 6.301404 31 C 8.921389 9.363543 10.722141 8.981330 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897609 4.203669 3.033284 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766271 3.750233 39 H 3.735007 3.917205 2.133553 3.577353 4.908378 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604015 5.735709 3.423558 5.339399 6.999064 42 H 4.941994 2.860827 3.752110 6.229908 5.528645 43 H 4.948877 5.363725 7.158860 5.825771 3.494297 44 H 6.457713 4.456933 4.797648 7.243118 7.037775 45 H 6.334167 6.888050 8.583625 6.863342 4.839156 46 H 4.580787 5.215284 6.173513 4.622982 3.727908 47 H 8.291580 8.765475 10.410265 8.612258 6.866433 48 H 7.060290 7.543211 8.550209 6.972220 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402076 4.185359 6.869812 4.129197 4.805145 22 C 6.652100 7.247076 1.368373 8.007708 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258110 9.116970 25 C 4.534248 4.153594 7.384465 5.130806 4.785964 26 C 9.125759 9.106612 2.508055 10.487244 10.473685 27 C 8.099204 7.516199 2.484381 9.395356 8.888532 28 C 10.321737 10.101008 3.778912 11.674635 11.479446 29 C 9.422691 8.687729 3.763801 10.700489 10.047363 30 C 10.454067 9.913443 4.266664 11.770855 11.286148 31 C 11.808064 11.139148 5.704594 13.109403 12.500483 32 H 2.765946 3.846528 4.315013 3.985863 4.811420 33 H 4.123114 4.471006 3.659656 5.449165 5.722611 34 H 2.942031 4.210156 4.680638 4.229902 5.209971 35 H 4.551617 3.774513 4.071402 5.567802 4.933600 36 H 3.381417 2.958690 5.335337 4.156488 3.803197 37 H 4.574514 4.589586 4.290073 5.532189 5.540496 38 H 3.962720 2.851588 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335474 4.693725 7.094902 3.997496 5.204967 43 H 7.567643 8.282152 2.213683 8.914741 9.544903 44 H 5.408499 4.672900 8.125111 5.877467 5.188536 45 H 9.249202 9.498275 2.735441 10.614042 10.840228 46 H 7.330502 6.551092 2.673395 8.581732 7.912429 47 H 11.257772 11.134421 4.655195 12.619610 12.511547 48 H 9.761875 8.771608 4.633866 10.983990 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756578 8.826068 0.000000 24 C 7.934333 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217839 8.162791 0.000000 26 C 9.018189 3.022595 11.072159 1.401365 9.328239 27 C 8.099990 3.766754 9.714103 1.400856 7.980348 28 C 10.094471 4.404392 12.174932 2.421961 10.202352 29 C 9.280767 4.948088 10.948935 2.422024 8.981744 30 C 10.212198 5.203035 12.118496 2.791754 10.044090 31 C 11.474526 6.616788 13.395521 4.229700 11.163022 32 H 4.769768 4.230505 4.838552 5.697218 5.924846 33 H 3.245751 3.817191 6.102059 4.692280 3.888668 34 H 2.642764 4.444639 5.188137 5.971800 4.134688 35 H 6.321310 4.869950 5.694301 4.863359 6.510836 36 H 5.984560 5.798470 4.302632 6.375292 6.461714 37 H 6.875155 4.677858 5.930695 5.330833 7.535784 38 H 3.770885 5.622240 5.057095 5.622969 3.251046 39 H 4.680593 7.217164 3.372270 7.354244 4.238196 40 H 4.581324 8.524384 2.163054 9.986769 5.829429 41 H 5.641951 9.388800 2.141532 9.781212 5.300238 42 H 1.081185 6.861779 4.882241 8.273514 3.152428 43 H 7.557393 1.079922 9.796675 2.941689 8.488265 44 H 3.135850 8.551613 5.751298 8.774879 1.080504 45 H 9.162822 2.726979 11.317247 2.161991 9.694786 46 H 7.454602 4.031063 8.803278 2.146684 7.218589 47 H 10.968946 5.068211 13.169584 3.406310 11.139139 48 H 9.609916 5.890335 11.100703 3.406705 9.085880 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152498 8.075691 7.531515 8.391743 33 H 5.792502 4.971292 6.891894 6.215592 7.072704 34 H 7.002689 6.439347 8.235043 7.760611 8.567904 35 H 6.183733 4.662315 7.124154 5.845659 6.978156 36 H 7.651034 6.349309 8.708661 7.584833 8.678711 37 H 6.461471 5.534622 7.555089 6.775356 7.690714 38 H 6.961892 5.267019 7.824642 6.356947 7.560510 39 H 8.745048 6.945522 9.631514 8.025122 9.310909 40 H 11.157691 10.230729 12.393448 11.562697 12.577945 41 H 11.162466 9.422370 12.094528 10.502163 11.793657 42 H 9.287610 8.600537 10.443515 9.836009 10.691558 43 H 2.916134 4.304238 4.246811 5.302418 5.276920 44 H 9.947038 8.448443 10.720334 9.340881 10.442139 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398322 3.329250 0.000000 34 H 9.946590 2.562208 1.782545 0.000000 35 H 8.226739 3.061651 4.269416 4.699612 0.000000 36 H 9.963273 2.502436 4.747917 4.521914 1.777485 37 H 9.003315 2.488117 4.909124 4.831507 1.774753 38 H 8.740971 4.038715 2.567893 3.507068 3.450582 39 H 10.467898 4.300910 4.513771 4.670743 3.444589 40 H 13.942985 4.520700 6.127514 4.696285 6.453957 41 H 12.943875 5.785607 6.577216 6.217407 5.484789 42 H 12.000586 4.678428 3.636501 2.534681 6.707152 43 H 6.618990 5.166602 4.632101 5.206480 5.932547 44 H 11.472956 6.864986 4.778285 5.186482 7.124797 45 H 4.587357 6.825839 5.997054 7.006745 6.639167 46 H 4.600729 5.592521 4.467674 5.939445 3.821915 47 H 2.674336 8.951078 7.786626 9.075138 8.138882 48 H 2.673181 8.067930 6.701228 8.300483 6.074044 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801172 0.000000 39 H 3.095295 4.632519 2.390031 0.000000 40 H 4.975788 6.201095 5.988405 4.955787 0.000000 41 H 4.460380 6.230058 4.724910 2.501819 4.297649 42 H 6.205287 6.991498 4.582171 5.346277 4.212395 43 H 6.842732 5.655002 6.600562 8.272122 9.365276 44 H 7.148478 8.296885 3.768105 4.599085 6.604739 45 H 7.950797 6.661196 7.482000 9.248870 11.196672 46 H 5.533188 4.945277 4.345699 5.923617 9.468732 47 H 9.688955 8.460620 8.858922 10.691126 13.301306 48 H 7.840299 7.199080 6.449423 8.003738 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127927 0.000000 43 H 10.431175 7.513010 0.000000 44 H 5.503103 4.168857 9.340952 0.000000 45 H 11.600622 9.310487 2.267120 10.392890 0.000000 46 H 8.400482 8.022487 4.774030 7.655072 4.295394 47 H 13.147667 11.271204 4.702804 11.667617 2.461275 48 H 10.446546 10.255664 6.322290 9.330514 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6730781699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-9691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3417 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 820 243. Error on total polarization charges = 0.01055 SCF Done: E(RM062X) = -1794.88233969 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000763 -0.000003164 -0.000001965 2 9 0.000000510 -0.000002418 -0.000000125 3 9 -0.000000277 0.000001276 0.000000615 4 8 -0.000000329 0.000001411 0.000000680 5 7 0.000000071 -0.000001113 0.000003106 6 7 0.000000203 -0.000000202 -0.000001578 7 7 -0.000000369 0.000000217 0.000003966 8 7 -0.000000103 -0.000001227 0.000005310 9 7 -0.000000411 0.000002761 -0.000001127 10 6 -0.000000020 0.000000016 0.000000232 11 6 0.000000214 -0.000000486 -0.000001566 12 6 0.000000171 -0.000001418 0.000001479 13 6 -0.000000044 0.000000359 0.000000377 14 6 -0.000000038 0.000001055 -0.000002732 15 6 0.000000200 -0.000001102 -0.000001637 16 6 0.000000149 -0.000000866 0.000000126 17 6 -0.000000449 0.000001927 0.000000638 18 6 0.000000443 -0.000001124 -0.000001648 19 6 0.000000093 -0.000000610 0.000000224 20 6 -0.000000486 0.000002260 0.000000754 21 6 0.000000147 -0.000002027 0.000003907 22 6 0.000000648 -0.000002729 -0.000002009 23 6 -0.000000249 0.000000978 0.000000524 24 6 0.000000109 -0.000000306 -0.000001582 25 6 -0.000000275 0.000000116 0.000005214 26 6 0.000000315 -0.000001150 -0.000001994 27 6 -0.000000168 0.000001337 -0.000001004 28 6 0.000000244 -0.000000334 -0.000001968 29 6 -0.000000324 0.000002140 -0.000000892 30 6 -0.000000116 0.000001285 -0.000001341 31 6 -0.000000573 0.000002045 -0.000001073 32 1 0.000000415 -0.000001431 -0.000001933 33 1 0.000000197 -0.000001440 0.000001584 34 1 0.000000462 -0.000002587 0.000001044 35 1 -0.000000258 0.000002001 -0.000002406 36 1 -0.000000133 0.000001482 -0.000002696 37 1 0.000000116 0.000000657 -0.000004023 38 1 -0.000000429 0.000001532 0.000001880 39 1 -0.000000640 0.000002904 0.000000814 40 1 0.000000318 -0.000001598 0.000000051 41 1 -0.000000758 0.000003476 0.000000989 42 1 0.000000438 -0.000003137 0.000003445 43 1 0.000000881 -0.000003738 -0.000002054 44 1 -0.000000598 0.000001037 0.000006215 45 1 0.000000634 -0.000002416 -0.000002416 46 1 -0.000000356 0.000001979 -0.000000740 47 1 0.000000317 -0.000001015 -0.000002179 48 1 -0.000000658 0.000003389 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001708 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 0.000000038 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= -3.64D-12 DEPred=-4.81D-12 R= 7.56D-01 Trust test= 7.56D-01 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00156 0.00294 0.00397 0.00564 0.00620 Eigenvalues --- 0.00939 0.00941 0.01343 0.01507 0.01529 Eigenvalues --- 0.01613 0.01856 0.02004 0.02090 0.02125 Eigenvalues --- 0.02149 0.02156 0.02188 0.02192 0.02197 Eigenvalues --- 0.02203 0.02215 0.02237 0.02243 0.02261 Eigenvalues --- 0.02279 0.02283 0.02307 0.02358 0.02493 Eigenvalues --- 0.02513 0.02799 0.02921 0.03497 0.04132 Eigenvalues --- 0.04889 0.05170 0.05307 0.05633 0.05696 Eigenvalues --- 0.05741 0.05901 0.06713 0.06916 0.07286 Eigenvalues --- 0.07811 0.08003 0.08724 0.09271 0.12352 Eigenvalues --- 0.14404 0.15020 0.15377 0.15965 0.15995 Eigenvalues --- 0.16001 0.16001 0.16007 0.16008 0.16016 Eigenvalues --- 0.16043 0.16058 0.16110 0.16300 0.17267 Eigenvalues --- 0.17874 0.20539 0.20758 0.21016 0.22068 Eigenvalues --- 0.22515 0.22771 0.23106 0.23778 0.24103 Eigenvalues --- 0.24247 0.24499 0.24947 0.25009 0.25216 Eigenvalues --- 0.25481 0.25881 0.26723 0.26985 0.28029 Eigenvalues --- 0.28666 0.29294 0.30377 0.31250 0.31664 Eigenvalues --- 0.32590 0.33590 0.34095 0.34345 0.34555 Eigenvalues --- 0.34576 0.34670 0.35027 0.35125 0.35302 Eigenvalues --- 0.35460 0.35484 0.35560 0.35622 0.35646 Eigenvalues --- 0.35704 0.35882 0.35941 0.36448 0.36778 Eigenvalues --- 0.37270 0.40150 0.41407 0.42233 0.42897 Eigenvalues --- 0.43158 0.43315 0.44466 0.46035 0.46228 Eigenvalues --- 0.46644 0.46890 0.47283 0.47565 0.47711 Eigenvalues --- 0.48157 0.49606 0.50367 0.51749 0.52392 Eigenvalues --- 0.53002 0.53339 0.55568 0.56541 0.60746 Eigenvalues --- 0.63781 0.66251 1.30790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.65113619D-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= 1.55663583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29676 -0.00000 0.00000 0.00000 0.00000 3.29676 R2 3.24143 0.00000 0.00000 0.00000 0.00000 3.24143 R3 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R4 2.53296 -0.00000 0.00000 -0.00000 -0.00000 2.53296 R5 2.65963 -0.00000 0.00000 -0.00000 -0.00000 2.65963 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.74178 0.00000 0.00000 0.00000 0.00000 2.74178 R9 2.53496 0.00000 0.00000 -0.00000 -0.00000 2.53496 R10 2.44971 0.00000 0.00000 0.00000 0.00000 2.44971 R11 2.60905 0.00000 0.00000 0.00000 0.00000 2.60905 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49980 0.00000 0.00000 0.00000 0.00000 2.49980 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93961 0.00000 0.00000 0.00000 0.00000 2.93961 R17 2.92478 0.00000 0.00000 0.00000 0.00000 2.92478 R18 2.89472 -0.00000 0.00000 -0.00000 -0.00000 2.89472 R19 2.89271 -0.00000 0.00000 -0.00000 -0.00000 2.89271 R20 2.84882 -0.00000 0.00000 -0.00000 -0.00000 2.84882 R21 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R28 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R29 2.61518 0.00000 0.00000 0.00000 0.00000 2.61518 R30 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63071 R31 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58585 -0.00000 0.00000 -0.00000 -0.00000 2.58585 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R37 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64819 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64723 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R45 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 -0.00000 0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56113 0.00000 0.00000 -0.00000 -0.00000 1.56113 A2 1.87580 -0.00000 0.00000 -0.00000 -0.00000 1.87580 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A5 2.26354 0.00000 0.00000 0.00000 0.00000 2.26354 A6 1.95015 0.00000 0.00000 -0.00000 -0.00000 1.95015 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A8 1.79206 -0.00000 0.00000 -0.00000 -0.00000 1.79206 A9 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92932 0.00000 0.00000 -0.00000 -0.00000 1.92932 A12 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A13 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A14 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A15 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A16 1.94880 0.00000 0.00000 0.00000 0.00000 1.94880 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A20 1.88194 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 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0.00000 0.00000 0.00000 2.10965 A59 2.25225 -0.00000 0.00000 -0.00000 -0.00000 2.25225 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08192 -0.00000 0.00000 -0.00000 -0.00000 2.08192 A62 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A63 2.11793 0.00000 0.00000 -0.00000 -0.00000 2.11792 A64 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00090 -0.00000 0.00000 -0.00000 -0.00000 2.00090 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A72 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A73 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A74 2.10053 -0.00000 0.00000 0.00000 0.00000 2.10053 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A77 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A78 2.08719 0.00000 0.00000 -0.00000 -0.00000 2.08719 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A81 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A84 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14172 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D2 -3.13834 -0.00000 0.00000 -0.00000 -0.00000 -3.13834 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12660 0.00000 0.00000 -0.00001 -0.00001 3.12660 D5 -2.90006 -0.00000 0.00000 -0.00001 -0.00001 -2.90007 D6 -0.82120 0.00000 0.00000 -0.00001 -0.00001 -0.82120 D7 1.30089 0.00000 0.00000 -0.00001 -0.00001 1.30089 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01403 0.00000 0.00000 0.00000 0.00000 0.01403 D10 -1.01990 0.00000 0.00000 0.00001 0.00001 -1.01989 D11 1.05743 0.00000 0.00000 0.00001 0.00001 1.05744 D12 3.12680 0.00000 0.00000 0.00001 0.00001 3.12681 D13 1.96643 0.00000 0.00000 0.00002 0.00002 1.96645 D14 -2.23942 -0.00000 0.00000 0.00002 0.00002 -2.23940 D15 -0.17005 0.00000 0.00000 0.00002 0.00002 -0.17004 D16 -0.01984 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12892 0.00000 0.00000 -0.00000 -0.00000 3.12892 D18 -3.01906 -0.00000 0.00000 -0.00001 -0.00001 -3.01906 D19 0.12971 0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13230 -0.00000 0.00000 0.00000 0.00000 3.13230 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13316 -0.00000 0.00000 -0.00000 -0.00000 -3.13316 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92874 D31 1.22458 -0.00000 0.00000 0.00000 0.00000 1.22458 D32 -3.00910 0.00000 0.00000 0.00000 0.00000 -3.00909 D33 -2.99482 0.00000 0.00000 0.00000 0.00000 -2.99482 D34 -0.84151 -0.00000 0.00000 0.00000 0.00000 -0.84151 D35 1.20801 0.00000 0.00000 0.00000 0.00000 1.20801 D36 1.16520 -0.00000 0.00000 -0.00000 -0.00000 1.16520 D37 -2.96467 -0.00000 0.00000 0.00000 0.00000 -2.96467 D38 -0.91515 0.00000 0.00000 0.00000 0.00000 -0.91515 D39 1.29056 -0.00000 0.00000 0.00000 0.00000 1.29056 D40 -0.78987 0.00000 0.00000 0.00000 0.00000 -0.78986 D41 -2.90113 0.00000 0.00000 0.00000 0.00000 -2.90113 D42 -2.94488 -0.00000 0.00000 0.00000 0.00000 -2.94488 D43 1.25788 0.00000 0.00000 0.00000 0.00000 1.25788 D44 -0.85338 0.00000 0.00000 0.00000 0.00000 -0.85338 D45 -0.83209 -0.00000 0.00000 0.00000 0.00000 -0.83209 D46 -2.91251 -0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.25940 -0.00000 0.00000 0.00000 0.00000 1.25941 D48 -3.04263 -0.00000 0.00000 0.00000 0.00000 -3.04262 D49 0.10022 0.00000 0.00000 0.00001 0.00001 0.10023 D50 1.18224 0.00000 0.00000 0.00000 0.00000 1.18225 D51 -1.95810 0.00000 0.00000 0.00001 0.00001 -1.95809 D52 -0.93657 -0.00000 0.00000 0.00000 0.00000 -0.93656 D53 2.20628 -0.00000 0.00000 0.00001 0.00001 2.20629 D54 1.10613 0.00000 0.00000 -0.00000 -0.00000 1.10613 D55 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D56 -3.08735 0.00000 0.00000 -0.00000 -0.00000 -3.08735 D57 -1.06298 -0.00000 0.00000 -0.00000 -0.00000 -1.06299 D58 3.11906 -0.00000 0.00000 -0.00000 -0.00000 3.11906 D59 1.02673 -0.00000 0.00000 -0.00000 -0.00000 1.02672 D60 -3.12884 0.00000 0.00000 -0.00000 -0.00000 -3.12884 D61 1.05321 0.00000 0.00000 -0.00000 -0.00000 1.05320 D62 -1.03913 0.00000 0.00000 -0.00000 -0.00000 -1.03913 D63 1.86192 0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28298 0.00000 0.00000 -0.00000 -0.00000 -1.28298 D65 -2.25666 0.00000 0.00000 0.00000 0.00000 -2.25666 D66 0.88163 0.00000 0.00000 -0.00000 -0.00000 0.88163 D67 -0.17297 0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96531 -0.00000 0.00000 -0.00000 -0.00000 2.96531 D69 0.00761 0.00000 0.00000 0.00000 0.00000 0.00762 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D71 -3.13518 0.00000 0.00000 -0.00000 -0.00000 -3.13518 D72 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D74 0.00765 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D75 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13275 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D85 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12663 0.00000 0.00000 0.00001 0.00001 -3.12662 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95709 0.00000 0.00000 0.00009 0.00009 -2.95700 D90 0.18457 0.00000 0.00000 0.00009 0.00009 0.18466 D91 0.19267 0.00000 0.00000 0.00010 0.00010 0.19276 D92 -2.94886 0.00000 0.00000 0.00009 0.00009 -2.94876 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D95 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D96 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00205 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 0.00000 0.00000 0.00000 -3.13347 D102 0.02110 0.00000 0.00000 0.00001 0.00001 0.02110 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12056 D105 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D107 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D108 3.13812 0.00000 0.00000 -0.00000 -0.00000 3.13812 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D111 3.12436 -0.00000 0.00000 -0.00001 -0.00001 3.12435 D112 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01068 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D116 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D117 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13409 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D124 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.183749D-11 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(1,15) 1.7446 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7153 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3514 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3404 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4074 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4509 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3414 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2963 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3807 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3228 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.158 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5556 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5477 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5308 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.095 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0927 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3936 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3955 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0923 -DE/DX = 0.0 ! ! R28 R(14,37) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3921 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0836 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3684 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0827 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3854 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4014 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4009 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0805 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0845 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4002 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4379 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4463 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4755 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.195 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6263 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.6914 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7351 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7451 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6776 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2424 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5417 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0753 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4936 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4891 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2123 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6582 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.442 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0664 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4956 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8274 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4356 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8163 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.586 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5244 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9192 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5124 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.1681 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.2094 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6225 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8849 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5304 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9296 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0367 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8142 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6076 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9485 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1131 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9382 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8632 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3817 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7533 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8898 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2257 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8825 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.789 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9682 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2413 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0062 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1611 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8326 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4233 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7338 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.843 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.297 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5921 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.1094 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0795 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8739 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0442 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4099 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2854 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3047 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3481 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4834 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1685 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6429 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7393 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6171 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6797 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3148 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0014 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6481 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0003 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3514 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5668 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.465 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9672 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.5869 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5024 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9106 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3485 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8052 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8461 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0072 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0014 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3564 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8136 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3513 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1408 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -166.1618 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -47.0515 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.5354 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5464 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8037 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4355 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.587 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1528 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.6692 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.3083 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7425 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1369 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.274 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9796 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4314 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2517 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9259 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0311 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6153 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2332 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4677 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9173 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5168 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4193 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8862 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.2127 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.163 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.4084 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5905 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2147 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2139 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7612 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.863 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.4344 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.9437 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2559 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2225 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.7289 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.0715 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8952 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6751 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8747 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1587 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.3294 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7426 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7378 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.1902 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6612 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.4108 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.3764 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -57.0101 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.892 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.9047 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.7089 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.827 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2694 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3441 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5378 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.68 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.5095 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.297 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5134 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.9106 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.8999 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4364 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9347 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6325 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1342 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9344 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4382 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0026 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4936 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6774 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2294 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1721 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7347 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0803 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.8903 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5683 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4022 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2964 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1423 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8454 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4067 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.4236 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.5804 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0444 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.9516 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9678 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0804 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1261 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8257 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9113 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0401 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1176 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.931 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5347 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2091 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4614 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7948 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6325 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2029 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3637 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.801 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2537 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8779 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0122 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6121 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0607 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8412 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8938 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0081 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0559 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8762 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5703 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2501 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1519 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9722 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9456 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757814 -1.550698 2.613053 2 9 0 -3.555459 -0.924288 1.740453 3 9 0 -6.938798 -0.986712 -1.491137 4 8 0 -0.783504 0.306813 -1.221867 5 7 0 -2.203786 2.004650 0.784483 6 7 0 1.569205 -1.036957 0.238669 7 7 0 -1.994667 2.742606 -0.325310 8 7 0 -3.829733 3.466288 0.764798 9 7 0 8.696819 0.780401 -1.731149 10 6 0 -1.506664 -0.179497 -0.116714 11 6 0 -0.867566 -1.537868 0.290951 12 6 0 -1.387739 0.834063 1.046906 13 6 0 -2.976276 -0.397513 -0.489788 14 6 0 -0.783453 -2.491129 -0.903803 15 6 0 0.498721 -1.349541 0.899595 16 6 0 -3.934628 -0.764333 0.453198 17 6 0 -3.420326 -0.237589 -1.803041 18 6 0 2.669099 -0.932660 1.066651 19 6 0 -5.270063 -0.968429 0.152989 20 6 0 -4.752098 -0.433367 -2.158061 21 6 0 -3.306616 2.438579 1.412923 22 6 0 2.416192 -1.173736 2.389665 23 6 0 -5.651863 -0.795518 -1.168833 24 6 0 3.973884 -0.574163 0.479467 25 6 0 -2.993499 3.608020 -0.292593 26 6 0 5.158066 -0.666395 1.223127 27 6 0 4.034254 -0.131997 -0.848405 28 6 0 6.375319 -0.316863 0.660575 29 6 0 5.247063 0.218544 -1.422329 30 6 0 6.420958 0.127785 -0.666390 31 6 0 7.681617 0.489269 -1.256098 32 1 0 -1.519497 -1.969441 1.057609 33 1 0 -0.343407 1.144274 1.131736 34 1 0 -1.718788 0.407359 1.993566 35 1 0 -0.125090 -2.073239 -1.666095 36 1 0 -1.773497 -2.650972 -1.336799 37 1 0 -0.383532 -3.455382 -0.583211 38 1 0 -1.026488 1.241693 -1.341720 39 1 0 -2.695110 0.039263 -2.559140 40 1 0 -5.980299 -1.248896 0.920516 41 1 0 -5.093700 -0.310234 -3.178588 42 1 0 -3.674677 1.985518 2.322993 43 1 0 3.095484 -1.143388 3.228637 44 1 0 -3.115057 4.364801 -1.054167 45 1 0 5.135337 -1.024956 2.246391 46 1 0 3.117387 -0.064819 -1.421909 47 1 0 7.289532 -0.391434 1.238437 48 1 0 5.290727 0.562905 -2.449464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445014 0.000000 3 F 8.740725 4.679107 0.000000 4 O 4.531293 4.239657 6.295503 0.000000 5 N 4.975464 3.364458 6.045414 2.987523 0.000000 6 N 2.561247 5.341370 8.682215 3.078006 4.876961 7 N 5.885795 4.488826 6.301698 2.864230 1.349055 8 N 7.044982 4.506028 5.880878 4.817533 2.186429 9 N 9.345261 12.848202 15.736988 9.505797 11.253905 10 C 3.802588 2.863799 5.661158 1.407417 2.463460 11 C 2.834463 3.114853 6.351335 2.387160 3.818179 12 C 3.569775 2.876077 6.369547 2.406330 1.450887 13 C 4.990078 2.363666 4.129338 2.416664 2.826817 14 C 3.953250 4.138973 6.363686 2.815962 5.007962 15 C 1.744572 4.162242 7.820737 2.981310 4.308989 16 C 5.225166 1.351436 3.585376 3.725961 3.282199 17 C 6.219566 3.611948 3.610832 2.754446 3.633577 18 C 2.535022 6.260927 9.942679 4.323664 5.696702 19 C 6.536532 2.337062 2.342682 4.862683 4.317411 20 C 7.373675 4.107476 2.352155 4.144160 4.593080 21 C 5.820158 3.387931 5.775719 4.225239 1.341441 22 C 1.715290 6.012015 10.129730 5.047103 5.832919 23 C 7.480436 3.588236 1.340386 4.991880 4.852383 24 C 3.981069 7.642231 11.096851 5.128684 6.701263 25 C 7.009101 4.999089 6.173609 4.079901 2.086752 26 C 4.698521 8.732678 12.401772 6.498260 7.843708 27 C 4.972872 8.058142 11.025039 4.852094 6.792991 28 C 6.073787 10.007770 13.503491 7.428412 8.888522 29 C 6.290301 9.423039 12.245513 6.034543 7.973415 30 C 6.755978 10.316426 13.431507 7.228061 8.945047 31 C 8.189679 11.715347 14.696608 8.467156 10.206937 32 H 2.789426 2.388255 6.068828 3.304396 4.041813 33 H 3.266475 3.868690 7.410785 2.536627 2.078904 34 H 3.217345 2.282698 6.429237 3.350206 2.061176 35 H 4.400417 4.969113 6.902011 2.509083 5.191868 36 H 4.818658 3.953012 5.428988 3.121184 5.134180 37 H 3.891862 4.676214 7.063298 3.836923 5.915730 38 H 5.159594 4.537286 6.320089 0.973348 2.547326 39 H 6.418897 4.489447 4.494680 2.348216 3.909471 40 H 6.953987 2.580216 2.608357 5.832385 4.986594 41 H 8.325987 5.190396 2.590270 4.773604 5.423672 42 H 5.677669 2.969939 5.834057 4.872675 2.128591 43 H 2.451438 6.818926 11.089978 6.079195 6.630709 44 H 7.964971 5.998193 6.591709 4.683111 3.127517 45 H 4.424201 8.706093 12.639435 6.988212 8.073315 46 H 4.904726 7.434117 10.098590 3.923656 6.120927 47 H 6.774718 10.869673 14.500010 8.468445 9.801550 48 H 7.116438 9.900615 12.364505 6.202327 8.288834 6 7 8 9 10 6 N 0.000000 7 N 5.225356 0.000000 8 N 7.050146 2.253778 0.000000 9 N 7.614844 10.960588 13.052135 0.000000 10 C 3.212865 2.969907 4.411968 10.374915 0.000000 11 C 2.488272 4.469070 5.834426 10.046926 1.555572 12 C 3.591306 2.427730 3.601601 10.460343 1.547726 13 C 4.647681 3.294079 4.151064 11.797864 1.531821 14 C 2.992467 5.403117 6.896003 10.062949 2.546799 15 C 1.296329 4.946012 6.476564 8.869401 2.534453 16 C 5.514756 4.082664 4.243377 12.911663 2.561610 17 C 5.450045 3.619082 4.525495 12.160044 2.551310 18 C 1.380651 6.098839 7.853449 6.862629 4.405065 19 C 6.840148 4.972803 4.702720 14.201485 3.854650 20 C 6.787305 4.587941 4.959956 13.510324 3.842446 21 C 6.101791 2.198885 1.322839 12.518673 3.526179 22 C 2.315790 6.493420 7.948685 7.761832 4.760173 23 C 7.360923 5.157997 5.022158 14.445913 4.320777 24 C 2.460618 6.875480 8.792218 5.387743 5.526988 25 C 6.532711 1.321998 1.355525 12.113150 4.072702 26 C 3.739839 8.073446 9.903013 4.831536 6.815487 27 C 2.842032 6.699616 8.797293 4.832310 5.589221 28 C 4.878040 8.965990 10.884217 3.509087 7.921408 29 C 4.226326 7.747064 9.885322 3.508827 6.890275 30 C 5.071021 8.819090 10.875226 2.595990 7.952594 31 C 6.474973 9.978696 12.060590 1.158044 9.282777 32 H 3.328704 4.933724 5.913550 10.941294 2.140817 33 H 3.035362 2.721085 4.204861 9.489689 2.159668 34 H 3.997076 3.302526 3.914461 11.067860 2.200608 35 H 2.751844 5.337170 7.093657 9.272194 2.809909 36 H 4.032468 5.492058 6.787170 11.025304 2.769114 37 H 3.215190 6.409159 7.848754 10.085256 3.494348 38 H 3.798355 2.055042 4.152640 9.742030 1.936748 39 H 5.212520 3.576127 4.907182 11.445999 2.725015 40 H 7.583195 5.776628 5.184799 15.052148 4.715175 41 H 7.523302 5.202407 5.604464 13.909097 4.717944 42 H 6.401410 3.226317 2.155155 13.074489 3.916598 43 H 3.358685 7.324010 8.676303 7.724985 5.770634 44 H 7.265861 2.101910 2.150981 12.362308 4.910845 45 H 4.092480 8.464344 10.136018 5.635981 7.100369 46 H 2.469704 5.934413 8.094002 5.651556 4.806093 47 H 5.842805 9.922896 11.778981 3.488853 8.902495 48 H 4.861619 7.895574 10.096727 3.487798 7.224777 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521233 2.530149 0.000000 14 C 1.530758 3.902220 3.059920 0.000000 15 C 1.507533 2.889386 3.861650 2.489867 0.000000 16 C 3.167262 3.064964 1.393635 3.840987 4.494032 17 C 3.548537 3.660881 1.395490 3.583319 4.888723 18 C 3.670965 4.424887 5.880403 4.269851 2.216357 19 C 4.441314 4.372700 2.449605 4.854389 5.829368 20 C 4.723046 4.816337 2.436794 4.643026 6.144894 21 C 4.797907 2.527950 3.431159 6.002965 5.393880 22 C 3.914111 4.506012 6.162182 4.777048 2.434731 23 C 5.056832 5.074228 2.788956 5.162050 6.512681 24 C 4.940031 5.572440 7.019643 5.312292 3.585314 25 C 5.598238 3.473839 4.010421 6.515942 6.180155 26 C 6.159274 6.717886 8.317084 6.569256 4.720260 27 C 5.225174 5.824386 7.024716 5.364593 4.127700 28 C 7.354377 7.857414 9.422429 7.643476 5.971429 29 C 6.588551 7.106095 8.298944 6.631615 5.513345 30 C 7.537472 8.025581 9.413561 7.669329 6.301404 31 C 8.921389 9.363543 10.722141 8.981330 7.721544 32 H 1.095004 2.806619 2.643406 2.158948 2.117180 33 H 2.859291 1.092729 3.455206 4.189656 2.642382 34 H 2.721651 1.089879 2.897609 4.203669 3.033284 35 H 2.160537 4.172177 3.510131 1.090486 2.737817 36 H 2.170088 4.239849 2.691130 1.092347 3.443567 37 H 2.162247 4.697345 4.010189 1.092017 2.722435 38 H 3.227511 2.449938 2.685975 3.766271 3.750233 39 H 3.735007 3.917205 2.133553 3.577353 4.908378 40 H 5.159447 5.044433 3.426071 5.646104 6.479835 41 H 5.604015 5.735709 3.423558 5.339399 6.999064 42 H 4.941994 2.860827 3.752110 6.229908 5.528645 43 H 4.948877 5.363725 7.158860 5.825771 3.494297 44 H 6.457713 4.456933 4.797648 7.243118 7.037775 45 H 6.334167 6.888050 8.583625 6.863342 4.839156 46 H 4.580787 5.215284 6.173513 4.622982 3.727908 47 H 8.291580 8.765475 10.410265 8.612258 6.866433 48 H 7.060290 7.543211 8.550209 6.972220 6.151176 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634295 6.767522 0.000000 19 C 1.383895 2.789571 7.991642 0.000000 20 C 2.756169 1.392115 8.106924 2.428071 0.000000 21 C 3.402076 4.185359 6.869812 4.129197 4.805145 22 C 6.652100 7.247076 1.368373 8.007708 8.521405 23 C 2.362383 2.386055 8.617111 1.386680 1.385389 24 C 7.910842 7.745804 1.475049 9.258110 9.116970 25 C 4.534248 4.153594 7.384465 5.130806 4.785964 26 C 9.125759 9.106612 2.508055 10.487244 10.473685 27 C 8.099204 7.516199 2.484381 9.395356 8.888532 28 C 10.321737 10.101008 3.778912 11.674635 11.479446 29 C 9.422691 8.687729 3.763801 10.700489 10.047363 30 C 10.454067 9.913443 4.266664 11.770855 11.286148 31 C 11.808064 11.139148 5.704594 13.109403 12.500483 32 H 2.765946 3.846528 4.315013 3.985863 4.811420 33 H 4.123114 4.471006 3.659656 5.449165 5.722611 34 H 2.942031 4.210156 4.680638 4.229902 5.209971 35 H 4.551617 3.774513 4.071402 5.567802 4.933600 36 H 3.381417 2.958690 5.335337 4.156488 3.803197 37 H 4.574514 4.589586 4.290073 5.532189 5.540496 38 H 3.962720 2.851588 4.917868 5.012656 4.165622 39 H 3.355049 1.083638 6.547192 3.873173 2.148358 40 H 2.153591 3.872204 8.656411 1.082680 3.413385 41 H 3.839208 2.167391 8.869640 3.400548 1.083203 42 H 3.335474 4.693725 7.094902 3.997496 5.204967 43 H 7.567643 8.282152 2.213683 8.914741 9.544903 44 H 5.408499 4.672900 8.125111 5.877467 5.188536 45 H 9.249202 9.498275 2.735441 10.614042 10.840228 46 H 7.330502 6.551092 2.673395 8.581732 7.912429 47 H 11.257772 11.134421 4.655195 12.619610 12.511547 48 H 9.761875 8.771608 4.633866 10.983990 10.096327 21 22 23 24 25 21 C 0.000000 22 C 6.837644 0.000000 23 C 4.756578 8.826068 0.000000 24 C 7.934333 2.536680 9.768362 0.000000 25 C 2.091511 7.702237 5.217839 8.162791 0.000000 26 C 9.018189 3.022595 11.072159 1.401365 9.328239 27 C 8.099990 3.766754 9.714103 1.400856 7.980348 28 C 10.094471 4.404392 12.174932 2.421961 10.202352 29 C 9.280767 4.948088 10.948935 2.422024 8.981744 30 C 10.212198 5.203035 12.118496 2.791754 10.044090 31 C 11.474526 6.616788 13.395521 4.229700 11.163022 32 H 4.769768 4.230505 4.838552 5.697218 5.924846 33 H 3.245751 3.817191 6.102059 4.692280 3.888668 34 H 2.642764 4.444639 5.188137 5.971800 4.134688 35 H 6.321310 4.869950 5.694301 4.863359 6.510836 36 H 5.984560 5.798470 4.302632 6.375292 6.461714 37 H 6.875155 4.677858 5.930695 5.330833 7.535784 38 H 3.770885 5.622240 5.057095 5.622969 3.251046 39 H 4.680593 7.217164 3.372270 7.354244 4.238196 40 H 4.581324 8.524384 2.163054 9.986769 5.829429 41 H 5.641951 9.388800 2.141532 9.781212 5.300238 42 H 1.081185 6.861779 4.882241 8.273514 3.152428 43 H 7.557393 1.079922 9.796675 2.941689 8.488265 44 H 3.135850 8.551613 5.751298 8.774879 1.080504 45 H 9.162822 2.726979 11.317247 2.161991 9.694786 46 H 7.454602 4.031063 8.803278 2.146684 7.218589 47 H 10.968946 5.068211 13.169584 3.406310 11.139139 48 H 9.609916 5.890335 11.100703 3.406705 9.085880 26 27 28 29 30 26 C 0.000000 27 C 2.416563 0.000000 28 C 1.385764 2.791376 0.000000 29 C 2.790963 1.386786 2.428603 0.000000 30 C 2.407465 2.407690 1.400225 1.399182 0.000000 31 C 3.721616 3.722291 2.455585 2.455194 1.437946 32 H 6.805525 6.152498 8.075691 7.531515 8.391743 33 H 5.792502 4.971292 6.891894 6.215592 7.072704 34 H 7.002689 6.439347 8.235043 7.760611 8.567904 35 H 6.183733 4.662315 7.124154 5.845659 6.978156 36 H 7.651034 6.349309 8.708661 7.584833 8.678711 37 H 6.461471 5.534622 7.555089 6.775356 7.690714 38 H 6.961892 5.267019 7.824642 6.356947 7.560510 39 H 8.745048 6.945522 9.631514 8.025122 9.310909 40 H 11.157691 10.230729 12.393448 11.562697 12.577945 41 H 11.162466 9.422370 12.094528 10.502163 11.793657 42 H 9.287610 8.600537 10.443515 9.836009 10.691558 43 H 2.916134 4.304238 4.246811 5.302418 5.276920 44 H 9.947038 8.448443 10.720334 9.340881 10.442139 45 H 1.084505 3.404044 2.133955 3.875343 3.386137 46 H 3.394478 1.083543 3.874841 2.148445 3.394331 47 H 2.149183 3.875442 1.084099 3.409315 2.156937 48 H 3.875139 2.150583 3.409204 1.084203 2.155482 31 32 33 34 35 31 C 0.000000 32 H 9.800970 0.000000 33 H 8.398322 3.329250 0.000000 34 H 9.946590 2.562208 1.782545 0.000000 35 H 8.226739 3.061651 4.269416 4.699612 0.000000 36 H 9.963273 2.502436 4.747917 4.521914 1.777485 37 H 9.003315 2.488117 4.909124 4.831507 1.774753 38 H 8.740971 4.038715 2.567893 3.507068 3.450582 39 H 10.467898 4.300910 4.513771 4.670743 3.444589 40 H 13.942985 4.520700 6.127514 4.696285 6.453957 41 H 12.943875 5.785607 6.577216 6.217407 5.484789 42 H 12.000586 4.678428 3.636501 2.534681 6.707152 43 H 6.618990 5.166602 4.632101 5.206480 5.932547 44 H 11.472956 6.864986 4.778285 5.186482 7.124797 45 H 4.587357 6.825839 5.997054 7.006745 6.639167 46 H 4.600729 5.592521 4.467674 5.939445 3.821915 47 H 2.674336 8.951078 7.786626 9.075138 8.138882 48 H 2.673181 8.067930 6.701228 8.300483 6.074044 36 37 38 39 40 36 H 0.000000 37 H 1.773971 0.000000 38 H 3.963696 4.801172 0.000000 39 H 3.095295 4.632519 2.390031 0.000000 40 H 4.975788 6.201095 5.988405 4.955787 0.000000 41 H 4.460380 6.230058 4.724910 2.501819 4.297649 42 H 6.205287 6.991498 4.582171 5.346277 4.212395 43 H 6.842732 5.655002 6.600562 8.272122 9.365276 44 H 7.148478 8.296885 3.768105 4.599085 6.604739 45 H 7.950797 6.661196 7.482000 9.248870 11.196672 46 H 5.533188 4.945277 4.345699 5.923617 9.468732 47 H 9.688955 8.460620 8.858922 10.691126 13.301306 48 H 7.840299 7.199080 6.449423 8.003738 11.902749 41 42 43 44 45 41 H 0.000000 42 H 6.127927 0.000000 43 H 10.431175 7.513010 0.000000 44 H 5.503103 4.168857 9.340952 0.000000 45 H 11.600622 9.310487 2.267120 10.392890 0.000000 46 H 8.400482 8.022487 4.774030 7.655072 4.295394 47 H 13.147667 11.271204 4.702804 11.667617 2.461275 48 H 10.446546 10.255664 6.322290 9.330514 4.959486 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484616 4.301929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894081 0.0617402 0.0598221 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96727 -25.28577 -25.27386 -19.64734 -14.86418 Alpha occ. eigenvalues -- -14.80380 -14.77393 -14.77277 -14.76424 -10.65443 Alpha occ. eigenvalues -- -10.65015 -10.63702 -10.62772 -10.62718 -10.60810 Alpha occ. eigenvalues -- -10.60695 -10.60129 -10.60009 -10.59969 -10.59080 Alpha occ. eigenvalues -- -10.58499 -10.57961 -10.57865 -10.57781 -10.57401 Alpha occ. eigenvalues -- -10.57210 -10.57064 -10.56998 -10.56659 -10.56411 Alpha occ. eigenvalues -- -10.54071 -8.31352 -6.23320 -6.23098 -6.22918 Alpha occ. eigenvalues -- -1.38245 -1.37427 -1.21472 -1.16290 -1.08836 Alpha occ. eigenvalues -- -1.02492 -1.02427 -0.98729 -0.98511 -0.95988 Alpha occ. eigenvalues -- -0.92917 -0.90473 -0.89850 -0.87124 -0.86488 Alpha occ. eigenvalues -- -0.86389 -0.84262 -0.82212 -0.76511 -0.74389 Alpha occ. eigenvalues -- -0.72967 -0.72606 -0.72406 -0.71324 -0.69181 Alpha occ. eigenvalues -- -0.68486 -0.66919 -0.65428 -0.63882 -0.62886 Alpha occ. eigenvalues -- -0.62325 -0.61653 -0.60576 -0.59499 -0.58002 Alpha occ. eigenvalues -- -0.57572 -0.57127 -0.56572 -0.55478 -0.54621 Alpha occ. eigenvalues -- -0.53974 -0.53696 -0.52762 -0.52256 -0.51244 Alpha occ. eigenvalues -- -0.50988 -0.50718 -0.50361 -0.50070 -0.49329 Alpha occ. eigenvalues -- -0.48401 -0.47533 -0.47136 -0.46832 -0.46088 Alpha occ. eigenvalues -- -0.44855 -0.44838 -0.43882 -0.43384 -0.43087 Alpha occ. eigenvalues -- -0.42889 -0.42767 -0.42192 -0.41976 -0.41215 Alpha occ. eigenvalues -- -0.40221 -0.39661 -0.37309 -0.36492 -0.35688 Alpha occ. eigenvalues -- -0.35359 -0.34249 -0.34066 -0.33278 -0.32581 Alpha occ. eigenvalues -- -0.31882 -0.30443 -0.27899 Alpha virt. eigenvalues -- -0.03325 0.00471 0.01569 0.01932 0.02834 Alpha virt. eigenvalues -- 0.03980 0.05021 0.07797 0.07970 0.08789 Alpha virt. eigenvalues -- 0.12268 0.12769 0.13555 0.14442 0.15078 Alpha virt. eigenvalues -- 0.15826 0.16243 0.17108 0.17733 0.18459 Alpha virt. eigenvalues -- 0.18762 0.19125 0.19252 0.19773 0.20484 Alpha virt. eigenvalues -- 0.21080 0.21199 0.21467 0.22372 0.22897 Alpha virt. eigenvalues -- 0.22998 0.23604 0.24457 0.24691 0.25075 Alpha virt. eigenvalues -- 0.25608 0.26035 0.26507 0.27350 0.28800 Alpha virt. eigenvalues -- 0.29329 0.29567 0.29959 0.30969 0.31443 Alpha virt. eigenvalues -- 0.32891 0.33589 0.33896 0.34568 0.36278 Alpha virt. eigenvalues -- 0.36847 0.37151 0.38276 0.39410 0.40922 Alpha virt. eigenvalues -- 0.41685 0.42089 0.42934 0.44289 0.44681 Alpha virt. eigenvalues -- 0.47637 0.47867 0.48610 0.49687 0.52536 Alpha virt. eigenvalues -- 0.52918 0.54033 0.54170 0.54964 0.55867 Alpha virt. eigenvalues -- 0.56005 0.56235 0.56714 0.57232 0.58000 Alpha virt. eigenvalues -- 0.58331 0.58925 0.59156 0.59381 0.60405 Alpha virt. eigenvalues -- 0.60573 0.61512 0.61925 0.62503 0.62631 Alpha virt. eigenvalues -- 0.62897 0.63180 0.63741 0.63944 0.64454 Alpha virt. eigenvalues -- 0.65557 0.65679 0.66361 0.66533 0.67554 Alpha virt. eigenvalues -- 0.67876 0.69352 0.69787 0.69826 0.70245 Alpha virt. eigenvalues -- 0.70533 0.70840 0.71221 0.71525 0.72507 Alpha virt. eigenvalues -- 0.73265 0.74630 0.75293 0.76518 0.77064 Alpha virt. eigenvalues -- 0.77365 0.78243 0.78933 0.79568 0.80640 Alpha virt. eigenvalues -- 0.81141 0.82069 0.82763 0.83021 0.83309 Alpha virt. eigenvalues -- 0.83563 0.84158 0.84409 0.85100 0.85571 Alpha virt. eigenvalues -- 0.86469 0.87142 0.87443 0.87878 0.88266 Alpha virt. eigenvalues -- 0.88813 0.89091 0.89164 0.90232 0.90783 Alpha virt. eigenvalues -- 0.91302 0.91423 0.92381 0.92499 0.92825 Alpha virt. eigenvalues -- 0.93537 0.93965 0.94857 0.95110 0.95581 Alpha virt. eigenvalues -- 0.96548 0.97807 0.98016 0.99157 0.99819 Alpha virt. eigenvalues -- 1.00084 1.00907 1.02024 1.02481 1.03336 Alpha virt. eigenvalues -- 1.03909 1.04237 1.04954 1.05921 1.06909 Alpha virt. eigenvalues -- 1.08009 1.08665 1.09110 1.10888 1.12714 Alpha virt. eigenvalues -- 1.14086 1.15416 1.16476 1.17249 1.18464 Alpha virt. eigenvalues -- 1.19122 1.19899 1.20849 1.21120 1.21599 Alpha virt. eigenvalues -- 1.23050 1.23897 1.25434 1.27161 1.27350 Alpha virt. eigenvalues -- 1.27932 1.28717 1.29158 1.29978 1.31563 Alpha virt. eigenvalues -- 1.32074 1.32693 1.34371 1.35376 1.36698 Alpha virt. eigenvalues -- 1.37100 1.37828 1.38922 1.39615 1.41036 Alpha virt. eigenvalues -- 1.41643 1.42120 1.42385 1.43022 1.43361 Alpha virt. eigenvalues -- 1.43633 1.43752 1.44262 1.45130 1.45815 Alpha virt. eigenvalues -- 1.47715 1.48244 1.48813 1.49286 1.49322 Alpha virt. eigenvalues -- 1.50383 1.51573 1.52488 1.53848 1.54571 Alpha virt. eigenvalues -- 1.55784 1.56497 1.57192 1.57778 1.58529 Alpha virt. eigenvalues -- 1.61176 1.63419 1.65596 1.65948 1.67035 Alpha virt. eigenvalues -- 1.68165 1.70467 1.71471 1.72254 1.74238 Alpha virt. eigenvalues -- 1.76163 1.77025 1.78794 1.78852 1.79662 Alpha virt. eigenvalues -- 1.80700 1.80888 1.81883 1.82354 1.83871 Alpha virt. eigenvalues -- 1.84373 1.84839 1.85413 1.85789 1.86313 Alpha virt. eigenvalues -- 1.87404 1.87700 1.89096 1.89834 1.90352 Alpha virt. eigenvalues -- 1.91045 1.91494 1.92933 1.94504 1.95877 Alpha virt. eigenvalues -- 1.96050 1.96814 1.96931 1.97393 1.97605 Alpha virt. eigenvalues -- 1.98104 1.98402 1.99858 2.00199 2.00946 Alpha virt. eigenvalues -- 2.01158 2.01432 2.02760 2.03297 2.04316 Alpha virt. eigenvalues -- 2.05010 2.05267 2.05875 2.07894 2.09081 Alpha virt. eigenvalues -- 2.09168 2.09819 2.10371 2.10801 2.11842 Alpha virt. eigenvalues -- 2.12870 2.13541 2.14214 2.14535 2.15942 Alpha virt. eigenvalues -- 2.16463 2.16846 2.18830 2.19651 2.20153 Alpha virt. eigenvalues -- 2.21921 2.22318 2.24566 2.25086 2.26279 Alpha virt. eigenvalues -- 2.27092 2.28008 2.28340 2.28975 2.29502 Alpha virt. eigenvalues -- 2.30456 2.30644 2.31174 2.32120 2.32220 Alpha virt. eigenvalues -- 2.33226 2.34484 2.34550 2.36165 2.36478 Alpha virt. eigenvalues -- 2.38387 2.38532 2.38778 2.40378 2.41022 Alpha virt. eigenvalues -- 2.41981 2.42398 2.42963 2.43756 2.44218 Alpha virt. eigenvalues -- 2.44784 2.46620 2.47556 2.48133 2.49189 Alpha virt. eigenvalues -- 2.50268 2.51113 2.51766 2.52022 2.53068 Alpha virt. eigenvalues -- 2.53530 2.55242 2.55774 2.55981 2.57662 Alpha virt. eigenvalues -- 2.58678 2.59482 2.60017 2.60481 2.60699 Alpha virt. eigenvalues -- 2.61013 2.61382 2.62254 2.63567 2.64309 Alpha virt. eigenvalues -- 2.64690 2.66355 2.66774 2.67466 2.68049 Alpha virt. eigenvalues -- 2.68619 2.70223 2.70893 2.71208 2.71479 Alpha virt. eigenvalues -- 2.73847 2.74811 2.76543 2.77223 2.78144 Alpha virt. eigenvalues -- 2.78382 2.79588 2.81180 2.81800 2.84117 Alpha virt. eigenvalues -- 2.84810 2.85720 2.85859 2.87685 2.89659 Alpha virt. eigenvalues -- 2.90672 2.92358 2.92546 2.94258 2.96129 Alpha virt. eigenvalues -- 2.98294 2.98970 3.02665 3.05579 3.05966 Alpha virt. eigenvalues -- 3.06144 3.08483 3.10882 3.11403 3.13173 Alpha virt. eigenvalues -- 3.16363 3.18130 3.19659 3.20105 3.20165 Alpha virt. eigenvalues -- 3.22256 3.24179 3.26291 3.29779 3.30583 Alpha virt. eigenvalues -- 3.35440 3.35839 3.37532 3.39255 3.45291 Alpha virt. eigenvalues -- 3.45557 3.46392 3.47106 3.49823 3.51035 Alpha virt. eigenvalues -- 3.51848 3.55629 3.57578 3.77547 3.82049 Alpha virt. eigenvalues -- 3.82732 4.01158 4.04310 4.06816 4.09875 Alpha virt. eigenvalues -- 4.10308 4.11809 4.15093 4.16699 4.17032 Alpha virt. eigenvalues -- 4.18601 4.20018 4.24923 4.29417 4.33543 Alpha virt. eigenvalues -- 4.37938 4.38376 4.43023 4.43672 4.45117 Alpha virt. eigenvalues -- 4.45755 4.50074 4.53338 4.61755 4.64813 Alpha virt. eigenvalues -- 4.65343 4.77176 4.88044 4.91531 5.32255 Alpha virt. eigenvalues -- 5.76652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.318640 -0.000096 -0.000000 0.000092 0.000113 -0.089867 2 F -0.000096 9.115435 -0.000001 0.000016 -0.001450 -0.000001 3 F -0.000000 -0.000001 9.098569 0.000000 -0.000000 -0.000000 4 O 0.000092 0.000016 0.000000 8.252733 -0.004316 0.002716 5 N 0.000113 -0.001450 -0.000000 -0.004316 6.794635 0.000009 6 N -0.089867 -0.000001 -0.000000 0.002716 0.000009 6.900034 7 N -0.000002 -0.000006 -0.000000 -0.013043 0.261424 0.000002 8 N 0.000000 0.000023 -0.000000 -0.000009 -0.084230 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003973 0.001381 0.000000 0.226274 -0.043793 -0.003565 11 C -0.061587 -0.005763 -0.000000 -0.066433 0.003817 -0.064448 12 C 0.003835 -0.001192 -0.000000 -0.049605 0.232261 -0.002912 13 C -0.000240 -0.061443 0.000034 -0.061154 -0.016056 -0.000000 14 C 0.003364 0.000087 -0.000000 -0.002949 -0.000093 -0.006051 15 C 0.318701 0.000007 0.000000 -0.002555 0.000451 0.456098 16 C -0.000057 0.270258 0.003198 0.003057 0.000460 -0.000000 17 C 0.000004 0.002847 0.003132 -0.006722 0.000378 0.000003 18 C -0.083468 0.000000 0.000000 0.000314 -0.000005 0.437345 19 C -0.000001 -0.039584 -0.039204 -0.000048 0.000031 0.000000 20 C -0.000000 -0.000008 -0.042279 0.000923 0.000016 0.000000 21 C -0.000002 0.000692 0.000000 -0.000171 0.385300 -0.000000 22 C 0.323324 0.000000 0.000000 -0.000013 -0.000001 -0.117967 23 C -0.000000 0.002392 0.284659 -0.000016 0.000022 0.000000 24 C 0.003936 0.000000 -0.000000 0.000020 -0.000000 -0.070511 25 C 0.000000 -0.000001 0.000000 0.000165 -0.118610 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.004792 27 C 0.000109 -0.000000 0.000000 -0.000082 0.000000 -0.008481 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000733 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001131 0.010896 0.000000 0.003133 0.000017 0.003727 33 H -0.002116 0.000192 0.000000 -0.000395 -0.036889 0.001399 34 H 0.001821 0.008589 0.000000 0.003487 -0.032812 0.000177 35 H 0.000203 -0.000002 -0.000000 0.006689 -0.000002 0.007176 36 H -0.000159 0.000007 0.000000 -0.000356 -0.000001 0.000277 37 H 0.000837 -0.000000 0.000000 0.000198 0.000001 -0.000316 38 H 0.000005 0.000002 0.000000 0.292225 -0.006132 -0.000003 39 H -0.000000 -0.000019 -0.000021 0.016262 0.000042 -0.000000 40 H 0.000000 -0.000734 -0.001773 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001154 0.000003 -0.000001 0.000000 42 H -0.000000 0.001489 -0.000000 -0.000000 -0.042069 -0.000000 43 H -0.028893 0.000000 -0.000000 -0.000000 0.000000 0.003838 44 H 0.000000 -0.000000 0.000000 0.000003 0.004885 -0.000000 45 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000097 -0.000000 -0.000000 0.000349 -0.000000 0.014218 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003973 -0.061587 0.003835 2 F -0.000006 0.000023 0.000000 0.001381 -0.005763 -0.001192 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013043 -0.000009 -0.000000 0.226274 -0.066433 -0.049605 5 N 0.261424 -0.084230 0.000000 -0.043793 0.003817 0.232261 6 N 0.000002 0.000000 -0.000000 -0.003565 -0.064448 -0.002912 7 N 6.846506 -0.069425 -0.000000 -0.000357 0.000071 -0.057924 8 N -0.069425 6.771575 0.000000 -0.000121 0.000000 0.005408 9 N -0.000000 0.000000 6.719678 -0.000000 0.000000 0.000000 10 C -0.000357 -0.000121 -0.000000 4.935155 0.354988 0.339300 11 C 0.000071 0.000000 0.000000 0.354988 5.122510 -0.054790 12 C -0.057924 0.005408 0.000000 0.339300 -0.054790 5.028586 13 C -0.001191 -0.000786 -0.000000 0.284964 -0.069146 -0.072402 14 C -0.000001 0.000000 -0.000000 -0.045611 0.357868 0.005484 15 C -0.000018 -0.000000 0.000000 -0.044447 0.319538 -0.008456 16 C 0.000080 -0.000306 0.000000 -0.047615 0.001207 -0.005079 17 C 0.000829 -0.000139 -0.000000 -0.041910 -0.004006 0.004125 18 C 0.000000 -0.000000 -0.000000 0.000308 0.004703 -0.000140 19 C -0.000002 -0.000035 0.000000 0.005351 0.000137 -0.000119 20 C -0.000096 0.000023 0.000000 0.005410 -0.000075 -0.000078 21 C -0.110576 0.507430 0.000000 -0.002391 -0.000006 -0.035801 22 C 0.000000 -0.000000 -0.000000 0.000063 0.002799 -0.000271 23 C 0.000007 -0.000003 0.000000 -0.000051 -0.000001 0.000000 24 C 0.000000 0.000000 0.000012 -0.000002 -0.000090 0.000009 25 C 0.470219 0.459482 0.000000 0.000493 0.000008 0.008235 26 C 0.000000 0.000000 -0.000099 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000097 -0.000001 -0.000017 0.000000 28 C -0.000000 -0.000000 0.000441 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000444 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.100309 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.899264 0.000000 0.000000 0.000000 32 H 0.000005 -0.000000 -0.000000 -0.033814 0.388234 -0.005035 33 H 0.000370 -0.000202 -0.000000 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-0.600792 5 N -0.297403 6 N -0.468306 7 N -0.329020 8 N -0.522643 9 N -0.520417 10 C 0.233210 11 C -0.127926 12 C -0.087423 13 C 0.000164 14 C -0.348026 15 C 0.040884 16 C 0.315844 17 C -0.150846 18 C 0.236547 19 C -0.220966 20 C -0.178237 21 C 0.271923 22 C -0.381006 23 C 0.348748 24 C 0.064360 25 C 0.213257 26 C -0.154791 27 C -0.147906 28 C -0.112595 29 C -0.106958 30 C 0.039088 31 C 0.260489 32 H 0.148224 33 H 0.186328 34 H 0.174235 35 H 0.150949 36 H 0.133016 37 H 0.138123 38 H 0.359902 39 H 0.161840 40 H 0.180319 41 H 0.165937 42 H 0.200848 43 H 0.203052 44 H 0.175444 45 H 0.156816 46 H 0.164090 47 H 0.172807 48 H 0.171739 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296251 2 F -0.304015 3 F -0.305159 4 O -0.240889 5 N -0.297403 6 N -0.468306 7 N -0.329020 8 N -0.522643 9 N -0.520417 10 C 0.233210 11 C 0.020297 12 C 0.273140 13 C 0.000164 14 C 0.074062 15 C 0.040884 16 C 0.315844 17 C 0.010994 18 C 0.236547 19 C -0.040647 20 C -0.012300 21 C 0.472771 22 C -0.177954 23 C 0.348748 24 C 0.064360 25 C 0.388701 26 C 0.002025 27 C 0.016184 28 C 0.060212 29 C 0.064781 30 C 0.039088 31 C 0.260489 Electronic spatial extent (au): = 17393.1286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7952 Y= -3.1422 Z= 5.2903 Tot= 7.8009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8268 YY= -190.4470 ZZ= -165.7173 XY= -1.9956 XZ= 27.1277 YZ= -6.8598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8298 YY= 12.5500 ZZ= 37.2798 XY= -1.9956 XZ= 27.1277 YZ= -6.8598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -588.2243 YYY= 16.9673 ZZZ= -36.9249 XYY= 12.8294 XXY= -132.3587 XXZ= 229.3130 XZZ= -29.8098 YZZ= 13.9980 YYZ= -36.8116 XYZ= 22.7460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25943.5320 YYYY= -2681.5151 ZZZZ= -1981.9473 XXXY= -333.3310 XXXZ= 1767.1415 YYYX= 488.3852 YYYZ= 20.9604 ZZZX= 94.3502 ZZZY= 110.3283 XXYY= -3854.9512 XXZZ= -3460.5862 YYZZ= -789.0063 XXYZ= 17.1630 YYXZ= 71.7870 ZZXY= 19.5261 N-N= 3.107673078170D+03 E-N=-1.041546173730D+04 KE= 1.782434676839D+03 TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 15 07:00:38 2023. Job cpu time: 2 days 2 hours 6 minutes 49.9 seconds. Elapsed time: 0 days 12 hours 32 minutes 41.2 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1